7949 lines
535 KiB
Plaintext
7949 lines
535 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NH2.inp
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Output=NH2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-62435.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 62436.
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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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1-Apr-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
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-------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Apr 1 11:37:39 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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N
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H 1 RBH
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H 1 RBH 2 HBH
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Variables:
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RBH 1.03128
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HBH 101.91771
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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= 14 1 1
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AtmWgt= 14.0030740 1.0078250 1.0078250
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NucSpn= 2 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000 0.0000000
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NMagM= 0.4037610 2.7928460 2.7928460
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AtZNuc= 7.0000000 1.0000000 1.0000000
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Leave Link 101 at Mon Apr 1 11:37:39 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 7 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.031285
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3 1 0 1.009056 0.000000 -0.212967
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 N 0.000000
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2 H 1.031285 0.000000
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3 H 1.031285 1.601985 0.000000
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Stoichiometry H2N(2)
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Framework group C2V[C2(N),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 7 0 0.000000 0.000000 0.144352
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2 1 0 0.000000 0.800992 -0.505232
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3 1 0 0.000000 -0.800992 -0.505232
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---------------------------------------------------------------------
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Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925
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Leave Link 202 at Mon Apr 1 11:37:39 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 57 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268
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0.4584000000D+05 0.1534988599D-03
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0.6868000000D+04 0.1179826628D-02
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0.1563000000D+04 0.6207746267D-02
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0.4424000000D+03 0.2538092332D-01
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0.1443000000D+03 0.8650277680D-01
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0.5218000000D+02 0.2266189482D+00
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0.2034000000D+02 0.4355021992D+00
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0.8381000000D+01 0.3465592023D+00
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Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268
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0.6868000000D+04 -0.1039792478D-04
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0.4424000000D+03 -0.4736517491D-03
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0.1443000000D+03 -0.2102474955D-02
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0.5218000000D+02 -0.2306147530D-01
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0.2034000000D+02 -0.9676852612D-01
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0.8381000000D+01 -0.4376637933D+00
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0.3529000000D+01 -0.5056218861D+00
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268
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0.1054000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268
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0.4118000000D+00 0.1000000000D+01
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Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.272785701268
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0.1552000000D+00 0.1000000000D+01
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Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.272785701268
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0.4933000000D+02 0.3112609737D-01
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0.1137000000D+02 0.2135566435D+00
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0.3435000000D+01 0.8383625589D+00
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Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.272785701268
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0.1182000000D+01 0.1000000000D+01
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Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.272785701268
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0.4173000000D+00 0.1000000000D+01
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Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.272785701268
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0.1428000000D+00 0.1000000000D+01
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Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.272785701268
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0.2837000000D+01 0.1000000000D+01
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Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.272785701268
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0.9680000000D+00 0.1000000000D+01
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Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.272785701268
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0.3350000000D+00 0.1000000000D+01
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Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.272785701268
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0.2027000000D+01 0.1000000000D+01
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Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.272785701268
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0.6850000000D+00 0.1000000000D+01
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Atom N1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.272785701268
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0.1427000000D+01 0.1000000000D+01
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Atom H2 Shell 16 S 3 bf 56 - 56 0.000000000000 1.513656383558 -0.954749954440
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 17 S 1 bf 57 - 57 0.000000000000 1.513656383558 -0.954749954440
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 58 - 58 0.000000000000 1.513656383558 -0.954749954440
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 19 S 1 bf 59 - 59 0.000000000000 1.513656383558 -0.954749954440
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 60 - 62 0.000000000000 1.513656383558 -0.954749954440
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 63 - 65 0.000000000000 1.513656383558 -0.954749954440
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 66 - 68 0.000000000000 1.513656383558 -0.954749954440
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 69 - 73 0.000000000000 1.513656383558 -0.954749954440
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 24 D 1 bf 74 - 78 0.000000000000 1.513656383558 -0.954749954440
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 25 F 1 bf 79 - 85 0.000000000000 1.513656383558 -0.954749954440
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0.1397000000D+01 0.1000000000D+01
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Atom H3 Shell 26 S 3 bf 86 - 86 0.000000000000 -1.513656383558 -0.954749954440
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H3 Shell 27 S 1 bf 87 - 87 0.000000000000 -1.513656383558 -0.954749954440
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0.7977000000D+00 0.1000000000D+01
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Atom H3 Shell 28 S 1 bf 88 - 88 0.000000000000 -1.513656383558 -0.954749954440
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0.2581000000D+00 0.1000000000D+01
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Atom H3 Shell 29 S 1 bf 89 - 89 0.000000000000 -1.513656383558 -0.954749954440
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0.8989000000D-01 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 90 - 92 0.000000000000 -1.513656383558 -0.954749954440
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0.2292000000D+01 0.1000000000D+01
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Atom H3 Shell 31 P 1 bf 93 - 95 0.000000000000 -1.513656383558 -0.954749954440
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0.8380000000D+00 0.1000000000D+01
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Atom H3 Shell 32 P 1 bf 96 - 98 0.000000000000 -1.513656383558 -0.954749954440
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0.2920000000D+00 0.1000000000D+01
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Atom H3 Shell 33 D 1 bf 99 - 103 0.000000000000 -1.513656383558 -0.954749954440
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0.2062000000D+01 0.1000000000D+01
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Atom H3 Shell 34 D 1 bf 104 - 108 0.000000000000 -1.513656383558 -0.954749954440
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0.6620000000D+00 0.1000000000D+01
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Atom H3 Shell 35 F 1 bf 109 - 115 0.000000000000 -1.513656383558 -0.954749954440
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0.1397000000D+01 0.1000000000D+01
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There are 54 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 19 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 27 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 40 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 42 symmetry adapted basis functions of A1 symmetry.
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There are 17 symmetry adapted basis functions of A2 symmetry.
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There are 23 symmetry adapted basis functions of B1 symmetry.
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There are 33 symmetry adapted basis functions of B2 symmetry.
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115 basis functions, 163 primitive gaussians, 140 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 7.5140656681 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 11:37:39 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 115 RedAO= T EigKep= 6.12D-04 NBF= 42 17 23 33
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NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 23 33
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Leave Link 302 at Mon Apr 1 11:37:39 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Apr 1 11:37:39 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 8.99D-02 ExpMax= 4.58D+04 ExpMxC= 4.42D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -55.5952847170924
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
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(B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1)
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(B2) (B1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1)
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(A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1)
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(A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1)
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(A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2)
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(B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A2)
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(B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2)
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(A1) (A1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1)
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(B2) (B1) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B2)
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(A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1)
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The electronic state of the initial guess is 2-B1.
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Leave Link 401 at Mon Apr 1 11:37:39 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=27968376.
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IVT= 79418 IEndB= 79418 NGot= 33554432 MDV= 22209304
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LenX= 22209304 LenY= 22189263
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -55.5452758515844
|
|
DIIS: error= 4.10D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -55.5452758515844 IErMin= 1 ErrMin= 4.10D-02
|
|
ErrMax= 4.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
|
|
IDIUse=3 WtCom= 5.90D-01 WtEn= 4.10D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.208 Goal= None Shift= 0.000
|
|
GapD= 0.208 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=9.82D-04 MaxDP=3.53D-02 OVMax= 8.19D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -55.5654866225610 Delta-E= -0.020210770977 Rises=F Damp=T
|
|
DIIS: error= 2.02D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -55.5654866225610 IErMin= 2 ErrMin= 2.02D-02
|
|
ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-02 BMatP= 1.26D-01
|
|
IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01
|
|
Coeff-Com: -0.634D+00 0.163D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.506D+00 0.151D+01
|
|
Gap= 0.241 Goal= None Shift= 0.000
|
|
RMSDP=5.50D-04 MaxDP=4.15D-02 DE=-2.02D-02 OVMax= 8.60D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -55.5840904425449 Delta-E= -0.018603819984 Rises=F Damp=F
|
|
DIIS: error= 7.56D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -55.5840904425449 IErMin= 3 ErrMin= 7.56D-03
|
|
ErrMax= 7.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 2.79D-02
|
|
IDIUse=3 WtCom= 9.24D-01 WtEn= 7.56D-02
|
|
Coeff-Com: -0.207D+00 0.363D+00 0.844D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.192D+00 0.336D+00 0.856D+00
|
|
Gap= 0.227 Goal= None Shift= 0.000
|
|
RMSDP=2.18D-04 MaxDP=1.54D-02 DE=-1.86D-02 OVMax= 2.12D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -55.5851440038931 Delta-E= -0.001053561348 Rises=F Damp=F
|
|
DIIS: error= 5.17D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -55.5851440038931 IErMin= 4 ErrMin= 5.17D-04
|
|
ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.19D-03
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03
|
|
Coeff-Com: 0.192D-01-0.373D-01-0.215D-01 0.104D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.191D-01-0.371D-01-0.214D-01 0.104D+01
|
|
Gap= 0.228 Goal= None Shift= 0.000
|
|
RMSDP=3.78D-05 MaxDP=1.71D-03 DE=-1.05D-03 OVMax= 2.17D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -55.5851639859037 Delta-E= -0.000019982011 Rises=F Damp=F
|
|
DIIS: error= 1.82D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -55.5851639859037 IErMin= 5 ErrMin= 1.82D-04
|
|
ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-07 BMatP= 1.51D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
|
|
Coeff-Com: -0.806D-02 0.140D-01 0.233D-01-0.225D+00 0.120D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.805D-02 0.140D-01 0.232D-01-0.225D+00 0.120D+01
|
|
Gap= 0.228 Goal= None Shift= 0.000
|
|
RMSDP=1.54D-05 MaxDP=6.64D-04 DE=-2.00D-05 OVMax= 8.48D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -55.5851657650567 Delta-E= -0.000001779153 Rises=F Damp=F
|
|
DIIS: error= 4.78D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -55.5851657650567 IErMin= 6 ErrMin= 4.78D-05
|
|
ErrMax= 4.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-08 BMatP= 9.60D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.938D-03-0.153D-02-0.953D-02-0.340D-01-0.118D+00 0.116D+01
|
|
Coeff: 0.938D-03-0.153D-02-0.953D-02-0.340D-01-0.118D+00 0.116D+01
|
|
Gap= 0.228 Goal= None Shift= 0.000
|
|
RMSDP=6.15D-06 MaxDP=2.26D-04 DE=-1.78D-06 OVMax= 3.49D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -55.5851659610087 Delta-E= -0.000000195952 Rises=F Damp=F
|
|
DIIS: error= 1.01D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -55.5851659610087 IErMin= 7 ErrMin= 1.01D-05
|
|
ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.99D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.587D-03-0.108D-02-0.332D-03 0.152D-01-0.134D-01-0.171D+00
|
|
Coeff-Com: 0.117D+01
|
|
Coeff: 0.587D-03-0.108D-02-0.332D-03 0.152D-01-0.134D-01-0.171D+00
|
|
Coeff: 0.117D+01
|
|
Gap= 0.228 Goal= None Shift= 0.000
|
|
RMSDP=1.12D-06 MaxDP=3.81D-05 DE=-1.96D-07 OVMax= 5.38D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -55.5851659651884 Delta-E= -0.000000004180 Rises=F Damp=F
|
|
DIIS: error= 4.19D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -55.5851659651884 IErMin= 8 ErrMin= 4.19D-06
|
|
ErrMax= 4.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.52D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.708D-04-0.141D-03 0.658D-04 0.241D-02-0.647D-03-0.148D-01
|
|
Coeff-Com: -0.195D+00 0.121D+01
|
|
Coeff: 0.708D-04-0.141D-03 0.658D-04 0.241D-02-0.647D-03-0.148D-01
|
|
Coeff: -0.195D+00 0.121D+01
|
|
Gap= 0.228 Goal= None Shift= 0.000
|
|
RMSDP=2.77D-07 MaxDP=9.89D-06 DE=-4.18D-09 OVMax= 1.47D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -55.5851659655397 Delta-E= -0.000000000351 Rises=F Damp=F
|
|
DIIS: error= 7.10D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -55.5851659655397 IErMin= 9 ErrMin= 7.10D-07
|
|
ErrMax= 7.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-12 BMatP= 1.65D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.478D-05-0.618D-05-0.120D-03-0.614D-03-0.865D-04 0.127D-01
|
|
Coeff-Com: -0.498D-02-0.313D+00 0.131D+01
|
|
Coeff: 0.478D-05-0.618D-05-0.120D-03-0.614D-03-0.865D-04 0.127D-01
|
|
Coeff: -0.498D-02-0.313D+00 0.131D+01
|
|
Gap= 0.228 Goal= None Shift= 0.000
|
|
RMSDP=3.22D-08 MaxDP=1.43D-06 DE=-3.51D-10 OVMax= 2.84D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -55.5851659655566 Delta-E= -0.000000000017 Rises=F Damp=F
|
|
DIIS: error= 8.03D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -55.5851659655566 IErMin=10 ErrMin= 8.03D-08
|
|
ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 7.74D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.708D-05 0.127D-04 0.371D-04-0.902D-05 0.118D-03-0.224D-02
|
|
Coeff-Com: 0.799D-02 0.238D-01-0.354D+00 0.132D+01
|
|
Coeff: -0.708D-05 0.127D-04 0.371D-04-0.902D-05 0.118D-03-0.224D-02
|
|
Coeff: 0.799D-02 0.238D-01-0.354D+00 0.132D+01
|
|
Gap= 0.228 Goal= None Shift= 0.000
|
|
RMSDP=7.68D-09 MaxDP=2.59D-07 DE=-1.69D-11 OVMax= 5.42D-07
|
|
|
|
SCF Done: E(ROHF) = -55.5851659656 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.77D-08 -V/T= 2.0012
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.551995648576D+01 PE=-1.456263460098D+02 EE= 2.700715789037D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Mon Apr 1 11:37:42 2019, MaxMem= 33554432 cpu: 2.6
|
|
(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
|
|
Range of M.O.s used for correlation: 1 115
|
|
NBasis= 115 NAE= 5 NBE= 4 NFC= 0 NFV= 0
|
|
NROrb= 115 NOA= 5 NOB= 4 NVA= 110 NVB= 111
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.14022150D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.14011946D+02
|
|
|
|
Singles contribution to E2= -0.3210487672D-02
|
|
Leave Link 801 at Mon Apr 1 11:37:44 2019, MaxMem= 33554432 cpu: 1.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 5 LenV= 32955406
|
|
LASXX= 930371 LTotXX= 930371 LenRXX= 1891666
|
|
LTotAB= 961295 MaxLAS= 3803625 LenRXY= 0
|
|
NonZer= 2822037 LenScr= 4718592 LnRSAI= 3803625
|
|
LnScr1= 5963776 LExtra= 0 Total= 16377659
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 32955406
|
|
LASXX= 754948 LTotXX= 754948 LenRXX= 1467898
|
|
LTotAB= 712950 MaxLAS= 3042900 LenRXY= 0
|
|
NonZer= 2222846 LenScr= 3932160 LnRSAI= 3042900
|
|
LnScr1= 5046272 LExtra= 0 Total= 13489230
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.8353060005D-02 E2= -0.3193596142D-01
|
|
alpha-beta T2 = 0.4181693602D-01 E2= -0.1835689987D+00
|
|
beta-beta T2 = 0.3750064797D-02 E2= -0.1455772022D-01
|
|
ANorm= 0.1027335114D+01
|
|
E2 = -0.2332731680D+00 EUMP2 = -0.55818439133563D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.55585165966D+02 E(PMP2)= -0.55818439134D+02
|
|
Leave Link 804 at Mon Apr 1 11:37:51 2019, MaxMem= 33554432 cpu: 7.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=27890506.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
MP4(R+Q)= 0.18756523D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.9180382D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2289793147
|
|
E3= -0.14409985D-01 EROMP3= -0.55832849119D+02
|
|
E4(SDQ)= -0.80418488D-03 ROMP4(SDQ)= -0.55833653304D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.22889689 E(Corr)= -55.814062854
|
|
NORM(A)= 0.10259182D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.4149118D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2319584595
|
|
DE(Corr)= -0.24299247 E(CORR)= -55.828158438 Delta=-1.41D-02
|
|
NORM(A)= 0.10268352D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.2002288D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2401095038
|
|
DE(Corr)= -0.24388751 E(CORR)= -55.829053478 Delta=-8.95D-04
|
|
NORM(A)= 0.10297910D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 6.5698535D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2486679828
|
|
DE(Corr)= -0.24603172 E(CORR)= -55.831197685 Delta=-2.14D-03
|
|
NORM(A)= 0.10338074D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 4.3927440D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2493850800
|
|
DE(Corr)= -0.24862979 E(CORR)= -55.833795755 Delta=-2.60D-03
|
|
NORM(A)= 0.10342416D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 5.7457950D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2486406681
|
|
DE(Corr)= -0.24884845 E(CORR)= -55.834014415 Delta=-2.19D-04
|
|
NORM(A)= 0.10338887D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 5.6243474D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2486428973
|
|
DE(Corr)= -0.24864120 E(CORR)= -55.833807168 Delta= 2.07D-04
|
|
NORM(A)= 0.10338913D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.7339060D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2486425752
|
|
DE(Corr)= -0.24864310 E(CORR)= -55.833809067 Delta=-1.90D-06
|
|
NORM(A)= 0.10338898D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 6.6477764D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2486425009
|
|
DE(Corr)= -0.24864210 E(CORR)= -55.833808062 Delta= 1.01D-06
|
|
NORM(A)= 0.10338902D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.2332142D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2486422491
|
|
DE(Corr)= -0.24864234 E(CORR)= -55.833808302 Delta=-2.40D-07
|
|
NORM(A)= 0.10338899D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.2639367D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2486425017
|
|
DE(Corr)= -0.24864233 E(CORR)= -55.833808299 Delta= 2.70D-09
|
|
NORM(A)= 0.10338902D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.4988128D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2486423836
|
|
DE(Corr)= -0.24864240 E(CORR)= -55.833808363 Delta=-6.33D-08
|
|
NORM(A)= 0.10338901D+01
|
|
CI/CC converged in 12 iterations to DelEn=-6.33D-08 Conv= 1.00D-07 ErrA1= 3.50D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.32D-02
|
|
Time for triples= 112.94 seconds.
|
|
T4(CCSD)= -0.70303117D-02
|
|
T5(CCSD)= 0.11724540D-03
|
|
CCSD(T)= -0.55840721429D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 11:47:25 2019, MaxMem= 33554432 cpu: 129.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
|
|
(B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1)
|
|
(B2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2)
|
|
(A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1)
|
|
(B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1)
|
|
(A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (B2)
|
|
(B1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (A2)
|
|
(B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1)
|
|
(A2) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1)
|
|
(B2) (B1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2)
|
|
(A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1)
|
|
The electronic state is 2-B1.
|
|
Alpha occ. eigenvalues -- -15.59305 -1.15241 -0.64079 -0.50680 -0.50334
|
|
Alpha virt. eigenvalues -- 0.11231 0.17519 0.38262 0.41351 0.45307
|
|
Alpha virt. eigenvalues -- 0.48734 0.56585 0.57013 0.61476 0.62694
|
|
Alpha virt. eigenvalues -- 0.67796 0.89534 1.03638 1.06691 1.14482
|
|
Alpha virt. eigenvalues -- 1.14661 1.20880 1.25047 1.26196 1.50608
|
|
Alpha virt. eigenvalues -- 1.64239 2.01996 2.08361 2.10369 2.24098
|
|
Alpha virt. eigenvalues -- 2.31047 2.31791 2.39185 2.42417 2.47319
|
|
Alpha virt. eigenvalues -- 2.49418 2.53639 2.58346 2.64059 2.66069
|
|
Alpha virt. eigenvalues -- 2.75095 2.76081 3.00493 3.01560 3.11412
|
|
Alpha virt. eigenvalues -- 3.11900 3.18235 3.22482 3.33992 3.37687
|
|
Alpha virt. eigenvalues -- 3.80272 3.90643 3.98723 4.06006 4.18392
|
|
Alpha virt. eigenvalues -- 4.18981 4.55458 4.62369 5.87416 5.92247
|
|
Alpha virt. eigenvalues -- 6.08407 6.24349 6.38401 6.41809 6.61939
|
|
Alpha virt. eigenvalues -- 6.74445 6.85381 6.89001 7.05448 7.22756
|
|
Alpha virt. eigenvalues -- 7.25488 7.28462 7.56780 7.57648 7.65586
|
|
Alpha virt. eigenvalues -- 7.71665 7.76896 8.00992 8.07429 8.07678
|
|
Alpha virt. eigenvalues -- 8.11411 8.13226 8.23145 8.26673 8.35367
|
|
Alpha virt. eigenvalues -- 8.37344 8.47859 8.50932 8.59972 8.61578
|
|
Alpha virt. eigenvalues -- 8.73111 8.73888 8.73917 8.80147 8.95059
|
|
Alpha virt. eigenvalues -- 8.98060 9.16227 9.29440 9.30699 9.33063
|
|
Alpha virt. eigenvalues -- 9.81846 9.82860 9.90003 10.01459 10.26931
|
|
Alpha virt. eigenvalues -- 10.44725 11.45513 11.76152 11.91971 11.97621
|
|
Alpha virt. eigenvalues -- 11.98474 12.44885 13.54107 14.40401 33.12944
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -15.59305 -1.15241 -0.64079 -0.50680 -0.50334
|
|
1 1 N 1S 0.60389 -0.11511 0.00000 -0.04861 0.00000
|
|
2 2S -0.43021 0.19718 0.00000 0.08623 0.00000
|
|
3 3S 0.01804 0.23143 0.00000 0.10977 0.00000
|
|
4 4S -0.00538 0.46140 0.00000 0.24236 0.00000
|
|
5 5S 0.00001 0.16999 0.00000 0.25183 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.16730
|
|
7 6PY 0.00000 0.00000 0.12355 0.00000 0.00000
|
|
8 6PZ -0.00201 -0.02708 0.00000 0.13810 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.32455
|
|
10 7PY 0.00000 0.00000 0.23753 0.00000 0.00000
|
|
11 7PZ 0.00047 -0.05634 0.00000 0.26404 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.43145
|
|
13 8PY 0.00000 0.00000 0.27836 0.00000 0.00000
|
|
14 8PZ 0.00085 -0.06549 0.00000 0.32998 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.27935
|
|
16 9PY 0.00000 0.00000 0.10736 0.00000 0.00000
|
|
17 9PZ 0.00028 -0.00802 0.00000 0.23006 0.00000
|
|
18 10D 0 -0.00002 0.00101 0.00000 -0.00254 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00261
|
|
20 10D-1 0.00000 0.00000 -0.00639 0.00000 0.00000
|
|
21 10D+2 -0.00001 -0.00198 0.00000 0.00168 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00008 0.00277 0.00000 -0.00960 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01002
|
|
25 11D-1 0.00000 0.00000 -0.02233 0.00000 0.00000
|
|
26 11D+2 0.00002 -0.00787 0.00000 0.00475 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00007 0.00532 0.00000 -0.02125 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.02469
|
|
30 12D-1 0.00000 0.00000 -0.02205 0.00000 0.00000
|
|
31 12D+2 0.00040 -0.00680 0.00000 0.00775 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00004 0.00073 0.00000 -0.00072 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00135
|
|
35 13F-1 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
36 13F+2 0.00006 0.00139 0.00000 -0.00082 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00107
|
|
39 13F-3 0.00000 0.00000 -0.00084 0.00000 0.00000
|
|
40 14F 0 -0.00010 0.00077 0.00000 -0.00030 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00289
|
|
42 14F-1 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
43 14F+2 -0.00015 0.00307 0.00000 -0.00125 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
46 14F-3 0.00000 0.00000 -0.00139 0.00000 0.00000
|
|
47 15G 0 0.00001 -0.00028 0.00000 0.00028 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
49 15G-1 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
50 15G+2 0.00001 -0.00046 0.00000 0.00049 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
53 15G-3 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
54 15G+4 0.00001 0.00014 0.00000 -0.00004 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00001 0.03799 0.05371 -0.02953 0.00000
|
|
57 2S 0.00061 0.09496 0.14265 -0.07938 0.00000
|
|
58 3S 0.00139 0.08582 0.20692 -0.11739 0.00000
|
|
59 4S -0.00011 0.00581 0.05734 -0.02897 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00388
|
|
61 5PY 0.00004 -0.00462 -0.00268 0.00314 0.00000
|
|
62 5PZ -0.00003 0.00304 0.00398 0.00109 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00987
|
|
64 6PY -0.00038 -0.01047 -0.00984 0.00925 0.00000
|
|
65 6PZ 0.00032 0.00768 0.01354 0.00081 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.01802
|
|
67 7PY -0.00041 -0.00850 -0.01260 0.01113 0.00000
|
|
68 7PZ 0.00042 0.00408 0.01598 0.01191 0.00000
|
|
69 8D 0 -0.00001 -0.00004 0.00075 0.00087 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
71 8D-1 -0.00004 -0.00147 -0.00156 0.00030 0.00000
|
|
72 8D+2 -0.00003 -0.00111 -0.00038 0.00094 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00140
|
|
74 9D 0 0.00002 -0.00001 0.00119 0.00215 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00226
|
|
76 9D-1 -0.00016 -0.00201 -0.00469 0.00086 0.00000
|
|
77 9D+2 -0.00009 -0.00142 -0.00190 0.00210 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00216
|
|
79 10F 0 -0.00005 -0.00023 -0.00018 0.00044 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
81 10F-1 0.00000 -0.00006 -0.00063 -0.00047 0.00000
|
|
82 10F+2 -0.00006 -0.00033 -0.00047 0.00021 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00072
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00040
|
|
85 10F-3 0.00004 0.00029 -0.00002 -0.00032 0.00000
|
|
86 3 H 1S -0.00001 0.03799 -0.05371 -0.02953 0.00000
|
|
87 2S 0.00061 0.09496 -0.14265 -0.07938 0.00000
|
|
88 3S 0.00139 0.08582 -0.20692 -0.11739 0.00000
|
|
89 4S -0.00011 0.00581 -0.05734 -0.02897 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00388
|
|
91 5PY -0.00004 0.00462 -0.00268 -0.00314 0.00000
|
|
92 5PZ -0.00003 0.00304 -0.00398 0.00109 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00987
|
|
94 6PY 0.00038 0.01047 -0.00984 -0.00925 0.00000
|
|
95 6PZ 0.00032 0.00768 -0.01354 0.00081 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.01802
|
|
97 7PY 0.00041 0.00850 -0.01260 -0.01113 0.00000
|
|
98 7PZ 0.00042 0.00408 -0.01598 0.01191 0.00000
|
|
99 8D 0 -0.00001 -0.00004 -0.00075 0.00087 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
101 8D-1 0.00004 0.00147 -0.00156 -0.00030 0.00000
|
|
102 8D+2 -0.00003 -0.00111 0.00038 0.00094 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00140
|
|
104 9D 0 0.00002 -0.00001 -0.00119 0.00215 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00226
|
|
106 9D-1 0.00016 0.00201 -0.00469 -0.00086 0.00000
|
|
107 9D+2 -0.00009 -0.00142 0.00190 0.00210 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00216
|
|
109 10F 0 -0.00005 -0.00023 0.00018 0.00044 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
111 10F-1 0.00000 0.00006 -0.00063 0.00047 0.00000
|
|
112 10F+2 -0.00006 -0.00033 0.00047 0.00021 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00072
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00040
|
|
115 10F-3 -0.00004 -0.00029 -0.00002 0.00032 0.00000
|
|
6 7 8 9 10
|
|
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 0.11231 0.17519 0.38262 0.41351 0.45307
|
|
1 1 N 1S -0.03347 0.00000 0.00000 -0.01649 0.00000
|
|
2 2S 0.06064 0.00000 0.00000 0.00956 0.00000
|
|
3 3S 0.04569 0.00000 0.00000 -0.37343 0.00000
|
|
4 4S 0.35431 0.00000 0.00000 2.21762 0.00000
|
|
5 5S 3.01704 0.00000 0.00000 6.68160 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.12400
|
|
7 6PY 0.00000 -0.06020 -0.01606 0.00000 0.00000
|
|
8 6PZ -0.03749 0.00000 0.00000 0.07570 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.08634
|
|
10 7PY 0.00000 -0.09971 0.01225 0.00000 0.00000
|
|
11 7PZ -0.03806 0.00000 0.00000 0.11981 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.80808
|
|
13 8PY 0.00000 -0.25083 -1.41958 0.00000 0.00000
|
|
14 8PZ -0.45225 0.00000 0.00000 -1.16140 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 1.53082
|
|
16 9PY 0.00000 -1.23912 -2.89093 0.00000 0.00000
|
|
17 9PZ -0.92286 0.00000 0.00000 -3.49538 0.00000
|
|
18 10D 0 0.00096 0.00000 0.00000 0.00090 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00469
|
|
20 10D-1 0.00000 0.00330 -0.02055 0.00000 0.00000
|
|
21 10D+2 0.00058 0.00000 0.00000 0.00976 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00063 0.00000 0.00000 -0.00616 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.03965
|
|
25 11D-1 0.00000 -0.02162 0.11163 0.00000 0.00000
|
|
26 11D+2 -0.00311 0.00000 0.00000 -0.07945 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.05435 0.00000 0.00000 0.34204 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.13488
|
|
30 12D-1 0.00000 0.16035 0.93290 0.00000 0.00000
|
|
31 12D+2 -0.17912 0.00000 0.00000 -0.58196 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00075 0.00000 0.00000 0.00691 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00263
|
|
35 13F-1 0.00000 0.00224 0.00212 0.00000 0.00000
|
|
36 13F+2 -0.00221 0.00000 0.00000 0.00615 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00492
|
|
39 13F-3 0.00000 -0.00163 -0.00078 0.00000 0.00000
|
|
40 14F 0 0.01489 0.00000 0.00000 0.02212 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.01273
|
|
42 14F-1 0.00000 -0.01218 -0.11897 0.00000 0.00000
|
|
43 14F+2 0.03473 0.00000 0.00000 0.13256 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.01121
|
|
46 14F-3 0.00000 -0.00099 0.07202 0.00000 0.00000
|
|
47 15G 0 -0.00303 0.00000 0.00000 -0.00822 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00144
|
|
49 15G-1 0.00000 0.00238 0.00231 0.00000 0.00000
|
|
50 15G+2 -0.00424 0.00000 0.00000 -0.01636 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.00552
|
|
53 15G-3 0.00000 0.00021 -0.01605 0.00000 0.00000
|
|
54 15G+4 0.00164 0.00000 0.00000 0.00512 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00368 -0.00488 0.02087 -0.00634 0.00000
|
|
57 2S -0.06271 0.04093 0.23183 -0.07662 0.00000
|
|
58 3S -0.80183 0.23782 3.39776 -4.35065 0.00000
|
|
59 4S -1.36262 2.28172 0.35198 -0.71040 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 -0.00629
|
|
61 5PY 0.00020 -0.00391 0.02337 -0.02544 0.00000
|
|
62 5PZ 0.00017 0.00399 -0.01906 0.01289 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.03216
|
|
64 6PY 0.00588 0.03287 -0.25315 0.25041 0.00000
|
|
65 6PZ -0.01251 -0.03929 0.16893 -0.17612 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 -0.22460
|
|
67 7PY 0.33481 -0.23542 -0.63998 1.19907 0.00000
|
|
68 7PZ -0.24242 0.18336 0.52320 -0.73943 0.00000
|
|
69 8D 0 0.00000 -0.00070 0.00091 -0.00220 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00219
|
|
71 8D-1 -0.00169 0.00361 -0.00644 0.00446 0.00000
|
|
72 8D+2 -0.00087 0.00263 -0.00721 0.00139 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00499
|
|
74 9D 0 -0.00410 -0.00916 -0.01029 0.00515 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00187
|
|
76 9D-1 0.03353 -0.00717 -0.12428 0.17410 0.00000
|
|
77 9D+2 0.01983 -0.01286 -0.07121 0.14217 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.01956
|
|
79 10F 0 0.00067 -0.00026 -0.00556 0.00611 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00309
|
|
81 10F-1 -0.00061 0.00271 -0.00298 0.00795 0.00000
|
|
82 10F+2 0.00057 0.00182 -0.00957 0.01821 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00653
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00349
|
|
85 10F-3 -0.00038 -0.00030 0.00490 -0.01044 0.00000
|
|
86 3 H 1S 0.00368 0.00488 -0.02087 -0.00634 0.00000
|
|
87 2S -0.06271 -0.04093 -0.23183 -0.07662 0.00000
|
|
88 3S -0.80183 -0.23782 -3.39776 -4.35065 0.00000
|
|
89 4S -1.36262 -2.28172 -0.35198 -0.71040 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 -0.00629
|
|
91 5PY -0.00020 -0.00391 0.02337 0.02544 0.00000
|
|
92 5PZ 0.00017 -0.00399 0.01906 0.01289 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.03216
|
|
94 6PY -0.00588 0.03287 -0.25315 -0.25041 0.00000
|
|
95 6PZ -0.01251 0.03929 -0.16893 -0.17612 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 -0.22460
|
|
97 7PY -0.33481 -0.23542 -0.63998 -1.19907 0.00000
|
|
98 7PZ -0.24242 -0.18336 -0.52320 -0.73943 0.00000
|
|
99 8D 0 0.00000 0.00070 -0.00091 -0.00220 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00219
|
|
101 8D-1 0.00169 0.00361 -0.00644 -0.00446 0.00000
|
|
102 8D+2 -0.00087 -0.00263 0.00721 0.00139 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00499
|
|
104 9D 0 -0.00410 0.00916 0.01029 0.00515 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00187
|
|
106 9D-1 -0.03353 -0.00717 -0.12428 -0.17410 0.00000
|
|
107 9D+2 0.01983 0.01286 0.07121 0.14217 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 -0.01956
|
|
109 10F 0 0.00067 0.00026 0.00556 0.00611 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00309
|
|
111 10F-1 0.00061 0.00271 -0.00298 -0.00795 0.00000
|
|
112 10F+2 0.00057 -0.00182 0.00957 0.01821 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00653
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00349
|
|
115 10F-3 0.00038 -0.00030 0.00490 0.01044 0.00000
|
|
11 12 13 14 15
|
|
(A1)--V (B2)--V (A1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.48734 0.56585 0.57013 0.61476 0.62694
|
|
1 1 N 1S 0.03020 0.00000 0.05389 0.04334 0.00000
|
|
2 2S -0.05914 0.00000 -0.09313 -0.06835 0.00000
|
|
3 3S -0.05291 0.00000 -0.22668 -0.23059 0.00000
|
|
4 4S -0.12434 0.00000 0.31667 0.27036 0.00000
|
|
5 5S 1.50172 0.00000 5.51164 6.82212 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.11855 0.00000 0.00000 0.00000
|
|
8 6PZ 0.07541 0.00000 0.01245 -0.07486 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.29629 0.00000 0.00000 0.00000
|
|
11 7PZ 0.16906 0.00000 0.10676 0.04195 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.91122 0.00000 0.00000 0.00000
|
|
14 8PZ 0.09486 0.00000 -0.86447 -1.93002 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 3.28464 0.00000 0.00000 0.00000
|
|
17 9PZ -0.76189 0.00000 -0.45163 -2.06966 0.00000
|
|
18 10D 0 -0.00084 0.00000 0.00628 -0.01599 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00145 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.01322 0.00000 0.01044 0.01536 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.01619
|
|
23 11D 0 -0.01949 0.00000 0.00966 0.04825 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.05273 0.00000 0.00000 0.00000
|
|
26 11D+2 0.02684 0.00000 -0.06598 -0.09512 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.01367
|
|
28 12D 0 0.22117 0.00000 -0.32179 0.28640 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -1.01882 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.05950 0.00000 -0.68318 -0.29496 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.09091
|
|
33 13F 0 0.00277 0.00000 -0.01095 0.00513 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00208 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00156 0.00000 -0.00341 0.00041 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00861
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00232 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.04299 0.00000 0.13317 0.01453 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.08915 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.02418 0.00000 0.12756 0.14673 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.07248
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.04641 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00127 0.00000 -0.01093 -0.01373 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.00452 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.00035 0.00000 -0.00681 -0.02569 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.00269
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00911 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00293 0.00000 0.00949 0.00376 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00312
|
|
56 2 H 1S 0.04060 0.04269 0.02406 0.00846 0.00000
|
|
57 2S 0.05695 -0.10375 -0.14746 -0.13728 0.00000
|
|
58 3S 0.31452 -2.29217 -1.86777 -3.35022 0.00000
|
|
59 4S -0.87621 -2.33201 -1.10586 -0.76844 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.04383
|
|
61 5PY 0.03012 0.00431 -0.00700 -0.00785 0.00000
|
|
62 5PZ -0.00507 -0.01200 -0.01808 0.02881 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 -0.14598
|
|
64 6PY -0.10962 0.09251 0.13151 0.20492 0.00000
|
|
65 6PZ 0.04902 -0.03690 -0.05791 -0.23007 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 1.00867
|
|
67 7PY 0.74713 1.22111 0.39621 1.18884 0.00000
|
|
68 7PZ -0.03701 -1.11049 -1.40339 -0.02774 0.00000
|
|
69 8D 0 -0.00209 -0.00030 0.00757 -0.00328 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00370
|
|
71 8D-1 -0.00731 -0.00439 -0.00024 0.01000 0.00000
|
|
72 8D+2 -0.00357 -0.00337 0.00274 0.00454 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00143
|
|
74 9D 0 0.04437 0.00509 -0.11345 0.05344 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.06061
|
|
76 9D-1 0.00160 0.11744 0.14821 0.09607 0.00000
|
|
77 9D+2 0.02531 0.08505 0.00872 0.12363 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.05372
|
|
79 10F 0 0.00121 0.00230 0.00065 0.01090 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00331
|
|
81 10F-1 -0.00820 0.00032 0.01483 -0.01274 0.00000
|
|
82 10F+2 0.00033 0.00292 0.00184 0.00793 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.01372
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 -0.01112
|
|
85 10F-3 -0.00216 -0.00261 0.00515 -0.00896 0.00000
|
|
86 3 H 1S 0.04060 -0.04269 0.02406 0.00846 0.00000
|
|
87 2S 0.05695 0.10375 -0.14746 -0.13728 0.00000
|
|
88 3S 0.31452 2.29217 -1.86777 -3.35022 0.00000
|
|
89 4S -0.87621 2.33201 -1.10586 -0.76844 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 -0.04383
|
|
91 5PY -0.03012 0.00431 0.00700 0.00785 0.00000
|
|
92 5PZ -0.00507 0.01200 -0.01808 0.02881 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.14598
|
|
94 6PY 0.10962 0.09251 -0.13151 -0.20492 0.00000
|
|
95 6PZ 0.04902 0.03690 -0.05791 -0.23007 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 -1.00867
|
|
97 7PY -0.74713 1.22111 -0.39621 -1.18884 0.00000
|
|
98 7PZ -0.03701 1.11049 -1.40339 -0.02774 0.00000
|
|
99 8D 0 -0.00209 0.00030 0.00757 -0.00328 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00370
|
|
101 8D-1 0.00731 -0.00439 0.00024 -0.01000 0.00000
|
|
102 8D+2 -0.00357 0.00337 0.00274 0.00454 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00143
|
|
104 9D 0 0.04437 -0.00509 -0.11345 0.05344 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 -0.06061
|
|
106 9D-1 -0.00160 0.11744 -0.14821 -0.09607 0.00000
|
|
107 9D+2 0.02531 -0.08505 0.00872 0.12363 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 -0.05372
|
|
109 10F 0 0.00121 -0.00230 0.00065 0.01090 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00331
|
|
111 10F-1 0.00820 0.00032 -0.01483 0.01274 0.00000
|
|
112 10F+2 0.00033 -0.00292 0.00184 0.00793 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 -0.01372
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.01112
|
|
115 10F-3 0.00216 -0.00261 -0.00515 0.00896 0.00000
|
|
16 17 18 19 20
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 0.67796 0.89534 1.03638 1.06691 1.14482
|
|
1 1 N 1S 0.00000 0.00000 -0.03171 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.05844 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.12789 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 3.16075 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.42433 0.00000 0.00000
|
|
6 6PX -0.03973 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.02679 0.00000 0.05208 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.03852 0.00000 0.00000
|
|
9 7PX -0.02182 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.00549 0.00000 0.21260 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.15184 0.00000 0.00000
|
|
12 8PX -0.50945 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.67494 0.00000 1.03967 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.21363 0.00000 0.00000
|
|
15 9PX -0.87320 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 1.55115 0.00000 -0.06361 0.00000
|
|
17 9PZ 0.00000 0.00000 0.02674 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01106 0.00000 0.00000
|
|
19 10D+1 -0.01981 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00121 0.00000 0.01603 0.00000
|
|
21 10D+2 0.00000 0.00000 0.02453 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.02853
|
|
23 11D 0 0.00000 0.00000 0.06152 0.00000 0.00000
|
|
24 11D+1 0.03198 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.02017 0.00000 -0.06316 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.10134 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00058
|
|
28 12D 0 0.00000 0.00000 0.01769 0.00000 0.00000
|
|
29 12D+1 0.01377 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.07493 0.00000 1.15537 0.00000
|
|
31 12D+2 0.00000 0.00000 0.88636 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 2.01305
|
|
33 13F 0 0.00000 0.00000 0.01432 0.00000 0.00000
|
|
34 13F+1 0.00357 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00956 0.00000 0.02344 0.00000
|
|
36 13F+2 0.00000 0.00000 0.03125 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.01787
|
|
38 13F+3 -0.00712 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00573 0.00000 -0.01111 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.10008 0.00000 0.00000
|
|
41 14F+1 -0.02781 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.13114 0.00000 -0.25362 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.17010 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.32544
|
|
45 14F+3 0.07000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.09932 0.00000 0.05536 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00951 0.00000 0.00000
|
|
48 15G+1 0.00077 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.02358 0.00000 0.01836 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00884 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.03573
|
|
52 15G+3 -0.00781 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.01231 0.00000 -0.01976 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.01684 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.03621
|
|
56 2 H 1S 0.00000 0.00677 -0.01953 -0.04764 0.00000
|
|
57 2S 0.00000 -0.03064 0.22524 0.25349 0.00000
|
|
58 3S 0.00000 -0.80517 -1.39366 -0.75849 0.00000
|
|
59 4S 0.00000 -0.10896 -0.41578 -0.90547 0.00000
|
|
60 5PX 0.04236 0.00000 0.00000 0.00000 0.01051
|
|
61 5PY 0.00000 -0.03700 -0.00302 0.02275 0.00000
|
|
62 5PZ 0.00000 -0.02963 -0.00884 -0.00877 0.00000
|
|
63 6PX -0.15019 0.00000 0.00000 0.00000 -0.09208
|
|
64 6PY 0.00000 0.17496 -0.05891 -0.26691 0.00000
|
|
65 6PZ 0.00000 0.07731 0.12907 0.11083 0.00000
|
|
66 7PX 1.12349 0.00000 0.00000 0.00000 -1.29944
|
|
67 7PY 0.00000 -1.04046 1.52213 1.52509 0.00000
|
|
68 7PZ 0.00000 -1.23191 -1.10731 -1.21033 0.00000
|
|
69 8D 0 0.00000 0.00442 0.00149 -0.00377 0.00000
|
|
70 8D+1 0.00055 0.00000 0.00000 0.00000 0.00785
|
|
71 8D-1 0.00000 0.00144 -0.02215 -0.01946 0.00000
|
|
72 8D+2 0.00000 0.00877 -0.01194 -0.02260 0.00000
|
|
73 8D-2 0.00591 0.00000 0.00000 0.00000 -0.00931
|
|
74 9D 0 0.00000 -0.15457 0.03552 -0.08818 0.00000
|
|
75 9D+1 0.04077 0.00000 0.00000 0.00000 -0.21442
|
|
76 9D-1 0.00000 0.04239 0.22457 0.20242 0.00000
|
|
77 9D+2 0.00000 -0.08852 0.17576 0.12033 0.00000
|
|
78 9D-2 -0.09176 0.00000 0.00000 0.00000 0.26172
|
|
79 10F 0 0.00000 -0.01968 0.02009 -0.00052 0.00000
|
|
80 10F+1 0.00648 0.00000 0.00000 0.00000 -0.01249
|
|
81 10F-1 0.00000 0.03039 0.00946 0.03197 0.00000
|
|
82 10F+2 0.00000 -0.00170 0.03594 0.02015 0.00000
|
|
83 10F-2 -0.01684 0.00000 0.00000 0.00000 0.04328
|
|
84 10F+3 -0.01212 0.00000 0.00000 0.00000 0.02556
|
|
85 10F-3 0.00000 0.01543 -0.01539 -0.01459 0.00000
|
|
86 3 H 1S 0.00000 -0.00677 -0.01953 0.04764 0.00000
|
|
87 2S 0.00000 0.03064 0.22524 -0.25349 0.00000
|
|
88 3S 0.00000 0.80517 -1.39366 0.75849 0.00000
|
|
89 4S 0.00000 0.10896 -0.41578 0.90547 0.00000
|
|
90 5PX 0.04236 0.00000 0.00000 0.00000 -0.01051
|
|
91 5PY 0.00000 -0.03700 0.00302 0.02275 0.00000
|
|
92 5PZ 0.00000 0.02963 -0.00884 0.00877 0.00000
|
|
93 6PX -0.15019 0.00000 0.00000 0.00000 0.09208
|
|
94 6PY 0.00000 0.17496 0.05891 -0.26691 0.00000
|
|
95 6PZ 0.00000 -0.07731 0.12907 -0.11083 0.00000
|
|
96 7PX 1.12349 0.00000 0.00000 0.00000 1.29944
|
|
97 7PY 0.00000 -1.04046 -1.52213 1.52509 0.00000
|
|
98 7PZ 0.00000 1.23191 -1.10731 1.21033 0.00000
|
|
99 8D 0 0.00000 -0.00442 0.00149 0.00377 0.00000
|
|
100 8D+1 0.00055 0.00000 0.00000 0.00000 -0.00785
|
|
101 8D-1 0.00000 0.00144 0.02215 -0.01946 0.00000
|
|
102 8D+2 0.00000 -0.00877 -0.01194 0.02260 0.00000
|
|
103 8D-2 -0.00591 0.00000 0.00000 0.00000 -0.00931
|
|
104 9D 0 0.00000 0.15457 0.03552 0.08818 0.00000
|
|
105 9D+1 0.04077 0.00000 0.00000 0.00000 0.21442
|
|
106 9D-1 0.00000 0.04239 -0.22457 0.20242 0.00000
|
|
107 9D+2 0.00000 0.08852 0.17576 -0.12033 0.00000
|
|
108 9D-2 0.09176 0.00000 0.00000 0.00000 0.26172
|
|
109 10F 0 0.00000 0.01968 0.02009 0.00052 0.00000
|
|
110 10F+1 0.00648 0.00000 0.00000 0.00000 0.01249
|
|
111 10F-1 0.00000 0.03039 -0.00946 0.03197 0.00000
|
|
112 10F+2 0.00000 0.00170 0.03594 -0.02015 0.00000
|
|
113 10F-2 0.01684 0.00000 0.00000 0.00000 0.04328
|
|
114 10F+3 -0.01212 0.00000 0.00000 0.00000 -0.02556
|
|
115 10F-3 0.00000 0.01543 0.01539 -0.01459 0.00000
|
|
21 22 23 24 25
|
|
(B1)--V (B2)--V (A1)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 1.14661 1.20880 1.25047 1.26196 1.50608
|
|
1 1 N 1S 0.00000 0.00000 -0.04210 -0.01082 -0.02755
|
|
2 2S 0.00000 0.00000 0.02097 -0.00177 0.05935
|
|
3 3S 0.00000 0.00000 -1.06482 -0.39668 0.65523
|
|
4 4S 0.00000 0.00000 6.92006 2.24976 -3.25721
|
|
5 5S 0.00000 0.00000 10.54254 6.57978 -1.67387
|
|
6 6PX -0.02530 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.08513 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.06061 -0.06619 -0.09672
|
|
9 7PX 0.04571 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.04031 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.14852 0.01821 -0.11964
|
|
12 8PX -0.88732 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -5.89060 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -3.50337 -2.56871 1.76970
|
|
15 9PX -1.10506 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -3.87902 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -2.63144 -3.03896 0.72111
|
|
18 10D 0 0.00000 0.00000 -0.00530 0.02624 0.01633
|
|
19 10D+1 0.03546 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.03936 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.01068 -0.00678 -0.03304
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00740 0.04103 -0.11017
|
|
24 11D+1 -0.03879 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.59380 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.32379 -0.02962 0.37364
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.93802 2.46085 -0.41544
|
|
29 12D+1 1.80770 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 2.92409 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -2.55227 -0.24531 -0.18929
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00187 0.02221 -0.02312
|
|
34 13F+1 0.00847 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.01549 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.02015 0.01063 -0.03921
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00897 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.01506 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.33480 -0.20903 0.01573
|
|
41 14F+1 -0.11984 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.27420 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.40480 0.07456 -0.17498
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.18412 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.17896 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.03530 -0.00657 0.00734
|
|
48 15G+1 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.00426 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.02407 -0.04472 0.02800
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 -0.04752 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.04279 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.03102 -0.00765 0.00086
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.06318 0.04370 0.01770 -0.07552
|
|
57 2S 0.00000 0.08496 -0.24780 -0.04539 -0.83014
|
|
58 3S 0.00000 9.32261 -8.13022 -4.45783 3.36397
|
|
59 4S 0.00000 0.88708 -0.86973 -0.55837 -0.40817
|
|
60 5PX -0.00305 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.06001 -0.03105 -0.04351 0.10046
|
|
62 5PZ 0.00000 -0.05836 0.04893 0.00182 -0.04123
|
|
63 6PX 0.03890 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 -0.61028 0.49639 0.32253 -0.71169
|
|
65 6PZ 0.00000 0.55542 -0.52618 -0.07712 0.33387
|
|
66 7PX 1.40406 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 -3.46797 2.16775 2.03765 -0.64064
|
|
68 7PZ 0.00000 2.47842 -2.90259 0.19136 0.28185
|
|
69 8D 0 0.00000 0.00680 0.01009 -0.01384 0.00091
|
|
70 8D+1 -0.00963 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.00870 0.00769 0.00888 -0.02107
|
|
72 8D+2 0.00000 -0.00346 0.01599 -0.00781 -0.00077
|
|
73 8D-2 0.01019 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.01283 -0.26396 0.25918 -0.04937
|
|
75 9D+1 0.18656 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 -0.54296 0.55620 0.05406 -0.23280
|
|
77 9D+2 0.00000 -0.35336 0.12164 0.32468 -0.31870
|
|
78 9D-2 -0.23356 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 -0.01953 0.01483 0.01125 -0.02035
|
|
80 10F+1 0.00709 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.02739 0.05476 -0.03387 -0.01281
|
|
82 10F+2 0.00000 -0.04500 0.04073 0.01453 -0.04042
|
|
83 10F-2 -0.03059 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 -0.03419 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.02785 -0.00245 -0.03346 0.02547
|
|
86 3 H 1S 0.00000 0.06318 0.04370 0.01770 -0.07552
|
|
87 2S 0.00000 -0.08496 -0.24780 -0.04539 -0.83014
|
|
88 3S 0.00000 -9.32261 -8.13022 -4.45783 3.36397
|
|
89 4S 0.00000 -0.88708 -0.86973 -0.55837 -0.40817
|
|
90 5PX -0.00305 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.06001 0.03105 0.04351 -0.10046
|
|
92 5PZ 0.00000 0.05836 0.04893 0.00182 -0.04123
|
|
93 6PX 0.03890 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 -0.61028 -0.49639 -0.32253 0.71169
|
|
95 6PZ 0.00000 -0.55542 -0.52618 -0.07712 0.33387
|
|
96 7PX 1.40406 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 -3.46797 -2.16775 -2.03765 0.64064
|
|
98 7PZ 0.00000 -2.47842 -2.90259 0.19136 0.28185
|
|
99 8D 0 0.00000 -0.00680 0.01009 -0.01384 0.00091
|
|
100 8D+1 -0.00963 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 -0.00870 -0.00769 -0.00888 0.02107
|
|
102 8D+2 0.00000 0.00346 0.01599 -0.00781 -0.00077
|
|
103 8D-2 -0.01019 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 -0.01283 -0.26396 0.25918 -0.04937
|
|
105 9D+1 0.18656 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 -0.54296 -0.55620 -0.05406 0.23280
|
|
107 9D+2 0.00000 0.35336 0.12164 0.32468 -0.31870
|
|
108 9D-2 0.23356 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.01953 0.01483 0.01125 -0.02035
|
|
110 10F+1 0.00709 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 -0.02739 -0.05476 0.03387 0.01281
|
|
112 10F+2 0.00000 0.04500 0.04073 0.01453 -0.04042
|
|
113 10F-2 0.03059 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 -0.03419 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.02785 0.00245 0.03346 -0.02547
|
|
26 27 28 29 30
|
|
(B2)--V (B1)--V (A1)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 1.64239 2.01996 2.08361 2.10369 2.24098
|
|
1 1 N 1S 0.00000 0.00000 0.00350 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00941 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.31523 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.03345 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.78708 0.00000 0.00000
|
|
6 6PX 0.00000 -0.01316 0.00000 -0.19000 0.00000
|
|
7 6PY -0.16303 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.05006 0.00000 0.00000
|
|
9 7PX 0.00000 -0.06278 0.00000 -1.22935 0.00000
|
|
10 7PY -0.01999 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.02669 0.00000 0.00000
|
|
12 8PX 0.00000 -0.11481 0.00000 2.19107 0.00000
|
|
13 8PY 0.61727 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.60110 0.00000 0.00000
|
|
15 9PX 0.00000 -0.27800 0.00000 -0.39205 0.00000
|
|
16 9PY -1.28678 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.54242 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01208 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00291 0.00000 0.02695 0.00000
|
|
20 10D-1 0.04017 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.03031 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.01779
|
|
23 11D 0 0.00000 0.00000 0.08215 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00513 0.00000 -0.17702 0.00000
|
|
25 11D-1 -0.49756 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.21145 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.32757
|
|
28 12D 0 0.00000 0.00000 -0.68993 0.00000 0.00000
|
|
29 12D+1 0.00000 0.66315 0.00000 -0.28255 0.00000
|
|
30 12D-1 1.51433 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.08110 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02283
|
|
33 13F 0 0.00000 0.00000 0.00693 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.01469 0.00000 0.00770 0.00000
|
|
35 13F-1 0.04169 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.01226
|
|
38 13F+3 0.00000 -0.00648 0.00000 -0.00831 0.00000
|
|
39 13F-3 -0.01945 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.11309 0.00000 0.00000
|
|
41 14F+1 0.00000 0.10240 0.00000 0.03249 0.00000
|
|
42 14F-1 -0.16158 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.25913 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.23980
|
|
45 14F+3 0.00000 0.09170 0.00000 -0.13362 0.00000
|
|
46 14F-3 -0.07972 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.03417 0.00000 0.00000
|
|
48 15G+1 0.00000 0.01873 0.00000 0.00279 0.00000
|
|
49 15G-1 0.02886 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00347 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.01222
|
|
52 15G+3 0.00000 -0.00296 0.00000 0.04868 0.00000
|
|
53 15G-3 -0.00633 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00135 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00394
|
|
56 2 H 1S 0.03432 0.00000 0.01295 0.00000 0.00000
|
|
57 2S 1.23573 0.00000 0.10730 0.00000 0.00000
|
|
58 3S -0.84303 0.00000 -1.81543 0.00000 0.00000
|
|
59 4S 1.02649 0.00000 -0.09773 0.00000 0.00000
|
|
60 5PX 0.00000 0.00156 0.00000 -0.01689 -0.11551
|
|
61 5PY -0.05113 0.00000 0.03858 0.00000 0.00000
|
|
62 5PZ 0.06399 0.00000 0.07139 0.00000 0.00000
|
|
63 6PX 0.00000 -0.03934 0.00000 0.15126 0.86713
|
|
64 6PY 0.21403 0.00000 -0.11604 0.00000 0.00000
|
|
65 6PZ -0.36847 0.00000 -0.57502 0.00000 0.00000
|
|
66 7PX 0.00000 0.32063 0.00000 -0.52790 -0.68040
|
|
67 7PY 0.13720 0.00000 0.63286 0.00000 0.00000
|
|
68 7PZ -0.08716 0.00000 -0.46372 0.00000 0.00000
|
|
69 8D 0 -0.01062 0.00000 -0.02563 0.00000 0.00000
|
|
70 8D+1 0.00000 0.06919 0.00000 -0.00930 0.02848
|
|
71 8D-1 0.00018 0.00000 -0.03615 0.00000 0.00000
|
|
72 8D+2 0.00595 0.00000 0.06943 0.00000 0.00000
|
|
73 8D-2 0.00000 0.06779 0.00000 0.00473 0.02088
|
|
74 9D 0 -0.10872 0.00000 0.02819 0.00000 0.00000
|
|
75 9D+1 0.00000 -0.48651 0.00000 -0.11655 -0.25438
|
|
76 9D-1 0.36973 0.00000 0.59769 0.00000 0.00000
|
|
77 9D+2 0.10043 0.00000 -0.50704 0.00000 0.00000
|
|
78 9D-2 0.00000 -0.53294 0.00000 0.18450 -0.11803
|
|
79 10F 0 0.00919 0.00000 0.01694 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00552 0.00000 -0.02420 -0.00499
|
|
81 10F-1 0.05187 0.00000 0.03000 0.00000 0.00000
|
|
82 10F+2 0.04923 0.00000 0.03288 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00123 0.00000 0.06141 0.02121
|
|
84 10F+3 0.00000 -0.01399 0.00000 0.04582 0.03084
|
|
85 10F-3 -0.03138 0.00000 0.01012 0.00000 0.00000
|
|
86 3 H 1S -0.03432 0.00000 0.01295 0.00000 0.00000
|
|
87 2S -1.23573 0.00000 0.10730 0.00000 0.00000
|
|
88 3S 0.84303 0.00000 -1.81543 0.00000 0.00000
|
|
89 4S -1.02649 0.00000 -0.09773 0.00000 0.00000
|
|
90 5PX 0.00000 0.00156 0.00000 -0.01689 0.11551
|
|
91 5PY -0.05113 0.00000 -0.03858 0.00000 0.00000
|
|
92 5PZ -0.06399 0.00000 0.07139 0.00000 0.00000
|
|
93 6PX 0.00000 -0.03934 0.00000 0.15126 -0.86713
|
|
94 6PY 0.21403 0.00000 0.11604 0.00000 0.00000
|
|
95 6PZ 0.36847 0.00000 -0.57502 0.00000 0.00000
|
|
96 7PX 0.00000 0.32063 0.00000 -0.52790 0.68040
|
|
97 7PY 0.13720 0.00000 -0.63286 0.00000 0.00000
|
|
98 7PZ 0.08716 0.00000 -0.46372 0.00000 0.00000
|
|
99 8D 0 0.01062 0.00000 -0.02563 0.00000 0.00000
|
|
100 8D+1 0.00000 0.06919 0.00000 -0.00930 -0.02848
|
|
101 8D-1 0.00018 0.00000 0.03615 0.00000 0.00000
|
|
102 8D+2 -0.00595 0.00000 0.06943 0.00000 0.00000
|
|
103 8D-2 0.00000 -0.06779 0.00000 -0.00473 0.02088
|
|
104 9D 0 0.10872 0.00000 0.02819 0.00000 0.00000
|
|
105 9D+1 0.00000 -0.48651 0.00000 -0.11655 0.25438
|
|
106 9D-1 0.36973 0.00000 -0.59769 0.00000 0.00000
|
|
107 9D+2 -0.10043 0.00000 -0.50704 0.00000 0.00000
|
|
108 9D-2 0.00000 0.53294 0.00000 -0.18450 -0.11803
|
|
109 10F 0 -0.00919 0.00000 0.01694 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00552 0.00000 -0.02420 0.00499
|
|
111 10F-1 0.05187 0.00000 -0.03000 0.00000 0.00000
|
|
112 10F+2 -0.04923 0.00000 0.03288 0.00000 0.00000
|
|
113 10F-2 0.00000 -0.00123 0.00000 -0.06141 0.02121
|
|
114 10F+3 0.00000 -0.01399 0.00000 0.04582 -0.03084
|
|
115 10F-3 -0.03138 0.00000 -0.01012 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(B2)--V (A1)--V (B1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 2.31047 2.31791 2.39185 2.42417 2.47319
|
|
1 1 N 1S 0.00000 -0.06073 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.12046 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.23087 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 2.70102 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 5.63566 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.02924 0.00000 0.00000
|
|
7 6PY -0.05079 0.00000 0.00000 0.00055 0.00000
|
|
8 6PZ 0.00000 0.11960 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.33495 0.00000 0.00000
|
|
10 7PY -0.29891 0.00000 0.00000 -0.32719 0.00000
|
|
11 7PZ 0.00000 1.05290 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.28905 0.00000 0.00000
|
|
13 8PY 2.27834 0.00000 0.00000 1.45805 0.00000
|
|
14 8PZ 0.00000 -3.88580 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.68330 0.00000 0.00000
|
|
16 9PY 0.40881 0.00000 0.00000 1.25157 0.00000
|
|
17 9PZ 0.00000 -1.18342 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.03247 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.02221 0.00000 0.00000
|
|
20 10D-1 0.00847 0.00000 0.00000 0.01027 0.00000
|
|
21 10D+2 0.00000 0.02612 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00926
|
|
23 11D 0 0.00000 0.27582 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.36056 0.00000 0.00000
|
|
25 11D-1 -0.14076 0.00000 0.00000 0.12769 0.00000
|
|
26 11D+2 0.00000 -0.06018 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.16145
|
|
28 12D 0 0.00000 0.09271 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.06435 0.00000 0.00000
|
|
30 12D-1 0.23775 0.00000 0.00000 -0.98035 0.00000
|
|
31 12D+2 0.00000 -1.43209 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.78243
|
|
33 13F 0 0.00000 -0.00989 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.02068 0.00000 0.00000
|
|
35 13F-1 0.01883 0.00000 0.00000 0.00172 0.00000
|
|
36 13F+2 0.00000 0.00328 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00698
|
|
38 13F+3 0.00000 0.00000 0.02508 0.00000 0.00000
|
|
39 13F-3 -0.01988 0.00000 0.00000 0.01942 0.00000
|
|
40 14F 0 0.00000 0.14241 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.24685 0.00000 0.00000
|
|
42 14F-1 -0.43785 0.00000 0.00000 -0.35261 0.00000
|
|
43 14F+2 0.00000 0.31209 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.06502
|
|
45 14F+3 0.00000 0.00000 -0.33831 0.00000 0.00000
|
|
46 14F-3 -0.09277 0.00000 0.00000 -0.39197 0.00000
|
|
47 15G 0 0.00000 -0.04231 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00121 0.00000 0.00000
|
|
49 15G-1 0.07426 0.00000 0.00000 0.05538 0.00000
|
|
50 15G+2 0.00000 -0.06599 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.01064
|
|
52 15G+3 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
53 15G-3 0.04194 0.00000 0.00000 0.04238 0.00000
|
|
54 15G+4 0.00000 0.03073 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.02350
|
|
56 2 H 1S 0.01399 0.04161 0.00000 0.02049 0.00000
|
|
57 2S 0.22023 -0.83843 0.00000 -0.50343 0.00000
|
|
58 3S -1.78596 -3.77832 0.00000 -0.88164 0.00000
|
|
59 4S -0.04563 -0.43000 0.00000 -0.00774 0.00000
|
|
60 5PX 0.00000 0.00000 -0.11389 0.00000 0.05156
|
|
61 5PY -0.02231 0.01310 0.00000 -0.07137 0.00000
|
|
62 5PZ 0.01084 0.07332 0.00000 -0.06056 0.00000
|
|
63 6PX 0.00000 0.00000 0.87674 0.00000 -0.38548
|
|
64 6PY 0.19683 0.28622 0.00000 0.81346 0.00000
|
|
65 6PZ -0.06232 -0.90715 0.00000 0.35874 0.00000
|
|
66 7PX 0.00000 0.00000 -0.82581 0.00000 -0.01535
|
|
67 7PY 0.36328 1.19002 0.00000 -1.05556 0.00000
|
|
68 7PZ -1.06011 -0.56302 0.00000 -0.93218 0.00000
|
|
69 8D 0 0.07454 0.00976 0.00000 -0.01364 0.00000
|
|
70 8D+1 0.00000 0.00000 0.01492 0.00000 0.08145
|
|
71 8D-1 0.04125 0.05723 0.00000 0.00242 0.00000
|
|
72 8D+2 -0.03084 0.00621 0.00000 0.05066 0.00000
|
|
73 8D-2 0.00000 0.00000 -0.00758 0.00000 0.05746
|
|
74 9D 0 -0.97157 -0.04821 0.00000 -0.17179 0.00000
|
|
75 9D+1 0.00000 0.00000 -0.19610 0.00000 -0.71199
|
|
76 9D-1 -0.06745 -0.05138 0.00000 0.07989 0.00000
|
|
77 9D+2 0.19188 0.25409 0.00000 -0.50817 0.00000
|
|
78 9D-2 0.00000 0.00000 0.13161 0.00000 -0.46954
|
|
79 10F 0 -0.03266 0.02528 0.00000 -0.05445 0.00000
|
|
80 10F+1 0.00000 0.00000 -0.01137 0.00000 -0.00029
|
|
81 10F-1 0.07110 -0.03637 0.00000 0.05920 0.00000
|
|
82 10F+2 0.01266 -0.00470 0.00000 -0.02326 0.00000
|
|
83 10F-2 0.00000 0.00000 0.02944 0.00000 -0.00992
|
|
84 10F+3 0.00000 0.00000 0.01082 0.00000 0.00592
|
|
85 10F-3 0.02405 -0.01103 0.00000 0.04659 0.00000
|
|
86 3 H 1S -0.01399 0.04161 0.00000 -0.02049 0.00000
|
|
87 2S -0.22023 -0.83843 0.00000 0.50343 0.00000
|
|
88 3S 1.78596 -3.77832 0.00000 0.88164 0.00000
|
|
89 4S 0.04563 -0.43000 0.00000 0.00774 0.00000
|
|
90 5PX 0.00000 0.00000 -0.11389 0.00000 -0.05156
|
|
91 5PY -0.02231 -0.01310 0.00000 -0.07137 0.00000
|
|
92 5PZ -0.01084 0.07332 0.00000 0.06056 0.00000
|
|
93 6PX 0.00000 0.00000 0.87674 0.00000 0.38548
|
|
94 6PY 0.19683 -0.28622 0.00000 0.81346 0.00000
|
|
95 6PZ 0.06232 -0.90715 0.00000 -0.35874 0.00000
|
|
96 7PX 0.00000 0.00000 -0.82581 0.00000 0.01535
|
|
97 7PY 0.36328 -1.19002 0.00000 -1.05556 0.00000
|
|
98 7PZ 1.06011 -0.56302 0.00000 0.93218 0.00000
|
|
99 8D 0 -0.07454 0.00976 0.00000 0.01364 0.00000
|
|
100 8D+1 0.00000 0.00000 0.01492 0.00000 -0.08145
|
|
101 8D-1 0.04125 -0.05723 0.00000 0.00242 0.00000
|
|
102 8D+2 0.03084 0.00621 0.00000 -0.05066 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00758 0.00000 0.05746
|
|
104 9D 0 0.97157 -0.04821 0.00000 0.17179 0.00000
|
|
105 9D+1 0.00000 0.00000 -0.19610 0.00000 0.71199
|
|
106 9D-1 -0.06745 0.05138 0.00000 0.07989 0.00000
|
|
107 9D+2 -0.19188 0.25409 0.00000 0.50817 0.00000
|
|
108 9D-2 0.00000 0.00000 -0.13161 0.00000 -0.46954
|
|
109 10F 0 0.03266 0.02528 0.00000 0.05445 0.00000
|
|
110 10F+1 0.00000 0.00000 -0.01137 0.00000 0.00029
|
|
111 10F-1 0.07110 0.03637 0.00000 0.05920 0.00000
|
|
112 10F+2 -0.01266 -0.00470 0.00000 0.02326 0.00000
|
|
113 10F-2 0.00000 0.00000 -0.02944 0.00000 -0.00992
|
|
114 10F+3 0.00000 0.00000 0.01082 0.00000 -0.00592
|
|
115 10F-3 0.02405 0.01103 0.00000 0.04659 0.00000
|
|
36 37 38 39 40
|
|
(A1)--V (B2)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 2.49418 2.53639 2.58346 2.64059 2.66069
|
|
1 1 N 1S -0.02616 0.00000 0.04130 0.00000 0.00000
|
|
2 2S 0.09504 0.00000 -0.06318 0.00000 0.00000
|
|
3 3S -0.07643 0.00000 -0.16872 0.00000 0.00000
|
|
4 4S 3.83374 0.00000 2.69805 0.00000 0.00000
|
|
5 5S 4.57238 0.00000 1.70741 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.02851
|
|
7 6PY 0.00000 0.09015 0.00000 0.00000 0.00000
|
|
8 6PZ 0.11352 0.00000 0.07372 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.10198
|
|
10 7PY 0.00000 -0.26956 0.00000 0.00000 0.00000
|
|
11 7PZ 0.56137 0.00000 0.02822 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 2.21731
|
|
13 8PY 0.00000 0.05694 0.00000 0.00000 0.00000
|
|
14 8PZ -2.74563 0.00000 -1.88427 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.55146
|
|
16 9PY 0.00000 -0.24778 0.00000 0.00000 0.00000
|
|
17 9PZ -0.58238 0.00000 -0.63248 0.00000 0.00000
|
|
18 10D 0 0.02215 0.00000 -0.04350 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03324
|
|
20 10D-1 0.00000 0.04851 0.00000 0.00000 0.00000
|
|
21 10D+2 0.04092 0.00000 -0.03217 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.05307 0.00000
|
|
23 11D 0 -0.17780 0.00000 0.22867 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.07776
|
|
25 11D-1 0.00000 0.30734 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.44794 0.00000 -0.27418 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00714 0.00000
|
|
28 12D 0 -0.14001 0.00000 1.08694 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -1.41690
|
|
30 12D-1 0.00000 -1.24171 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.64102 0.00000 1.08678 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 1.82391 0.00000
|
|
33 13F 0 -0.02001 0.00000 0.04163 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00729
|
|
35 13F-1 0.00000 -0.04520 0.00000 0.00000 0.00000
|
|
36 13F+2 0.02302 0.00000 0.04543 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.01423 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.01401
|
|
39 13F-3 0.00000 0.00760 0.00000 0.00000 0.00000
|
|
40 14F 0 0.43301 0.00000 -0.59377 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.07018
|
|
42 14F-1 0.00000 0.64888 0.00000 0.00000 0.00000
|
|
43 14F+2 0.15948 0.00000 -0.42621 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.72154 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.27220
|
|
46 14F-3 0.00000 -0.04717 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.02358 0.00000 0.03098 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00190
|
|
49 15G-1 0.00000 -0.04029 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.01124 0.00000 0.00498 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.08923 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.11615
|
|
53 15G-3 0.00000 0.05782 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00910 0.00000 -0.05473 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 -0.08438 0.00000
|
|
56 2 H 1S 0.02585 0.01164 0.00983 0.00000 0.00000
|
|
57 2S -0.46531 -0.73614 0.50938 0.00000 0.00000
|
|
58 3S -3.45705 0.56288 -1.76238 0.00000 0.00000
|
|
59 4S -0.50421 0.64952 -0.32552 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.01653 0.02391
|
|
61 5PY -0.05329 -0.02500 0.00199 0.00000 0.00000
|
|
62 5PZ -0.04416 0.03754 -0.00962 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 -0.11368 -0.11144
|
|
64 6PY 0.55785 0.76852 -0.42556 0.00000 0.00000
|
|
65 6PZ 0.24791 -0.65407 0.43162 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 -1.42060 -1.30427
|
|
67 7PY 1.17034 -1.01381 1.91764 0.00000 0.00000
|
|
68 7PZ -1.72402 1.26775 -0.35273 0.00000 0.00000
|
|
69 8D 0 0.03077 0.00151 -0.03156 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.05257 0.06621
|
|
71 8D-1 -0.02955 0.08014 -0.06517 0.00000 0.00000
|
|
72 8D+2 0.01707 0.04996 -0.05296 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 -0.06807 -0.07555
|
|
74 9D 0 -0.40709 0.29304 0.65791 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 -0.91060 -0.86642
|
|
76 9D-1 0.75650 -0.69492 0.49832 0.00000 0.00000
|
|
77 9D+2 0.00879 -0.25241 0.76546 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 1.11491 1.06368
|
|
79 10F 0 0.01564 0.01326 0.04269 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 -0.02579 -0.02067
|
|
81 10F-1 0.04153 -0.06743 -0.03429 0.00000 0.00000
|
|
82 10F+2 0.02479 -0.02855 0.05747 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.09950 0.05347
|
|
84 10F+3 0.00000 0.00000 0.00000 0.05287 0.07173
|
|
85 10F-3 0.00306 0.02217 -0.04710 0.00000 0.00000
|
|
86 3 H 1S 0.02585 -0.01164 0.00983 0.00000 0.00000
|
|
87 2S -0.46531 0.73614 0.50938 0.00000 0.00000
|
|
88 3S -3.45705 -0.56288 -1.76238 0.00000 0.00000
|
|
89 4S -0.50421 -0.64952 -0.32552 0.00000 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 -0.01653 0.02391
|
|
91 5PY 0.05329 -0.02500 -0.00199 0.00000 0.00000
|
|
92 5PZ -0.04416 -0.03754 -0.00962 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.11368 -0.11144
|
|
94 6PY -0.55785 0.76852 0.42556 0.00000 0.00000
|
|
95 6PZ 0.24791 0.65407 0.43162 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 1.42060 -1.30427
|
|
97 7PY -1.17034 -1.01381 -1.91764 0.00000 0.00000
|
|
98 7PZ -1.72402 -1.26775 -0.35273 0.00000 0.00000
|
|
99 8D 0 0.03077 -0.00151 -0.03156 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 -0.05257 0.06621
|
|
101 8D-1 0.02955 0.08014 0.06517 0.00000 0.00000
|
|
102 8D+2 0.01707 -0.04996 -0.05296 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 -0.06807 0.07555
|
|
104 9D 0 -0.40709 -0.29304 0.65791 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.91060 -0.86642
|
|
106 9D-1 -0.75650 -0.69492 -0.49832 0.00000 0.00000
|
|
107 9D+2 0.00879 0.25241 0.76546 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 1.11491 -1.06368
|
|
109 10F 0 0.01564 -0.01326 0.04269 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.02579 -0.02067
|
|
111 10F-1 -0.04153 -0.06743 0.03429 0.00000 0.00000
|
|
112 10F+2 0.02479 0.02855 0.05747 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.09950 -0.05347
|
|
114 10F+3 0.00000 0.00000 0.00000 -0.05287 0.07173
|
|
115 10F-3 -0.00306 0.02217 0.04710 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(B2)--V (A1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 2.75095 2.76081 3.00493 3.01560 3.11412
|
|
1 1 N 1S 0.00000 0.04898 -0.06390 0.00000 0.05527
|
|
2 2S 0.00000 -0.14343 0.19405 0.00000 -0.30561
|
|
3 3S 0.00000 -0.85132 0.47976 0.00000 -3.18163
|
|
4 4S 0.00000 3.56281 1.43746 0.00000 11.65160
|
|
5 5S 0.00000 0.60035 3.11800 0.00000 7.63292
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.15733 0.00000 0.00000 -0.00901 0.00000
|
|
8 6PZ 0.00000 0.03249 -0.03624 0.00000 0.04008
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 1.01160 0.00000 0.00000 -0.25124 0.00000
|
|
11 7PZ 0.00000 -0.52072 -0.00964 0.00000 -0.02389
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -7.34244 0.00000 0.00000 -4.52426 0.00000
|
|
14 8PZ 0.00000 1.15014 -2.00878 0.00000 -5.48301
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -2.24927 0.00000 0.00000 -1.88290 0.00000
|
|
17 9PZ 0.00000 0.30906 -0.96370 0.00000 -2.37080
|
|
18 10D 0 0.00000 0.03373 -0.00760 0.00000 0.00223
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.08638 0.00000 0.00000 -0.07279 0.00000
|
|
21 10D+2 0.00000 0.02340 0.02720 0.00000 0.03788
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.17691 -0.09359 0.00000 -0.24085
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.57036 0.00000 0.00000 0.30743 0.00000
|
|
26 11D+2 0.00000 -0.23478 0.08782 0.00000 0.13921
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -2.08755 0.67582 0.00000 0.56384
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 3.04298 0.00000 0.00000 2.08720 0.00000
|
|
31 12D+2 0.00000 -1.23904 -0.87942 0.00000 -1.92762
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.01438 0.01067 0.00000 0.00638
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.02528 0.00000 0.00000 0.03180 0.00000
|
|
36 13F+2 0.00000 0.01388 -0.10655 0.00000 0.05752
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.05039 0.00000 0.00000 -0.05351 0.00000
|
|
40 14F 0 0.00000 0.18050 -0.03794 0.00000 0.43468
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.37897 0.00000 0.00000 -0.76291 0.00000
|
|
43 14F+2 0.00000 0.12328 1.30622 0.00000 0.40513
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.17597 0.00000 0.00000 0.87978 0.00000
|
|
47 15G 0 0.00000 0.01759 -0.02650 0.00000 -0.05534
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.02119 0.00000 0.00000 0.01697 0.00000
|
|
50 15G+2 0.00000 0.07431 -0.05710 0.00000 -0.08043
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.05885 0.00000 0.00000 -0.05294 0.00000
|
|
54 15G+4 0.00000 0.03265 0.01823 0.00000 0.04056
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.05385 0.01073 0.04213 -0.04230 0.05695
|
|
57 2S 1.09756 0.15288 -1.18270 1.19412 -0.95839
|
|
58 3S 7.72190 -1.43677 -1.73872 4.90265 -7.88371
|
|
59 4S 0.53159 -0.09175 -0.32615 0.48226 -0.43101
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.06185 0.05942 0.00637 0.05417 -0.08823
|
|
62 5PZ -0.06519 0.06455 -0.00941 -0.02859 0.08221
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY -0.84379 -0.50669 0.47482 -0.92634 1.15857
|
|
65 6PZ 0.78027 -0.37563 -0.39263 0.57645 -1.07033
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY -3.17264 0.20051 0.64564 -1.76089 2.69157
|
|
68 7PZ 1.90172 -1.78237 -0.13034 1.49106 -1.98422
|
|
69 8D 0 0.03993 0.07952 -0.00929 -0.03617 -0.02617
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 -0.02589 -0.02457 0.00584 0.01169 0.01110
|
|
72 8D+2 0.00389 -0.02803 -0.02192 0.01760 0.01485
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.39150 -1.15533 0.04843 0.29425 0.05357
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 -0.67657 0.55900 0.25982 -0.83398 1.05041
|
|
77 9D+2 -0.65356 0.08705 0.47888 -0.73262 0.58208
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 -0.03290 -0.00157 -0.02507 -0.02103 0.01995
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 -0.01630 0.09509 -0.02800 -0.00087 0.05323
|
|
82 10F+2 -0.05311 0.04756 -0.01975 -0.02578 0.06906
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.02011 0.03256 0.00953 0.03298 -0.04432
|
|
86 3 H 1S 0.05385 0.01073 0.04213 0.04230 0.05695
|
|
87 2S -1.09756 0.15288 -1.18270 -1.19412 -0.95839
|
|
88 3S -7.72190 -1.43677 -1.73872 -4.90265 -7.88371
|
|
89 4S -0.53159 -0.09175 -0.32615 -0.48226 -0.43101
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.06185 -0.05942 -0.00637 0.05417 0.08823
|
|
92 5PZ 0.06519 0.06455 -0.00941 0.02859 0.08221
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY -0.84379 0.50669 -0.47482 -0.92634 -1.15857
|
|
95 6PZ -0.78027 -0.37563 -0.39263 -0.57645 -1.07033
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY -3.17264 -0.20051 -0.64564 -1.76089 -2.69157
|
|
98 7PZ -1.90172 -1.78237 -0.13034 -1.49106 -1.98422
|
|
99 8D 0 -0.03993 0.07952 -0.00929 0.03617 -0.02617
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 -0.02589 0.02457 -0.00584 0.01169 -0.01110
|
|
102 8D+2 -0.00389 -0.02803 -0.02192 -0.01760 0.01485
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.39150 -1.15533 0.04843 -0.29425 0.05357
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 -0.67657 -0.55900 -0.25982 -0.83398 -1.05041
|
|
107 9D+2 0.65356 0.08705 0.47888 0.73262 0.58208
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.03290 -0.00157 -0.02507 0.02103 0.01995
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 -0.01630 -0.09509 0.02800 -0.00087 -0.05323
|
|
112 10F+2 0.05311 0.04756 -0.01975 0.02578 0.06906
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.02011 -0.03256 -0.00953 0.03298 0.04432
|
|
46 47 48 49 50
|
|
(B1)--V (A2)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 3.11900 3.18235 3.22482 3.33992 3.37687
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.01576
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.06623
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.41789
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.30409
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.84428
|
|
6 6PX 0.00349 0.00000 0.00000 -0.00387 0.00000
|
|
7 6PY 0.00000 0.00000 0.02978 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.02718
|
|
9 7PX 0.18860 0.00000 0.00000 -0.06322 0.00000
|
|
10 7PY 0.00000 0.00000 0.00161 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.26621
|
|
12 8PX -1.21769 0.00000 0.00000 0.28880 0.00000
|
|
13 8PY 0.00000 0.00000 2.22550 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.88878
|
|
15 9PX -0.43856 0.00000 0.00000 0.12449 0.00000
|
|
16 9PY 0.00000 0.00000 0.61003 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.64758
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00394
|
|
19 10D+1 0.00784 0.00000 0.00000 -0.00073 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00476 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.01050
|
|
22 10D-2 0.00000 -0.00185 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.60674
|
|
24 11D+1 -0.71046 0.00000 0.00000 0.10939 0.00000
|
|
25 11D-1 0.00000 0.00000 0.04681 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.05947
|
|
27 11D-2 0.00000 0.62475 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 1.47600
|
|
29 12D+1 1.34786 0.00000 0.00000 -0.65984 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.63205 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.20667
|
|
32 12D-2 0.00000 -1.21749 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.09769
|
|
34 13F+1 0.03863 0.00000 0.00000 -0.10123 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00262 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.01203
|
|
37 13F-2 0.00000 -0.08855 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.07554 0.00000 0.00000 -0.05265 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.04738 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -1.25783
|
|
41 14F+1 -0.47329 0.00000 0.00000 1.21428 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.13364 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.10188
|
|
44 14F-2 0.00000 1.28823 0.00000 0.00000 0.00000
|
|
45 14F+3 1.12913 0.00000 0.00000 0.61841 0.00000
|
|
46 14F-3 0.00000 0.00000 0.36485 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.01060
|
|
48 15G+1 0.00256 0.00000 0.00000 -0.00836 0.00000
|
|
49 15G-1 0.00000 0.00000 0.05940 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.02605
|
|
51 15G-2 0.00000 -0.06425 0.00000 0.00000 0.00000
|
|
52 15G+3 -0.09970 0.00000 0.00000 -0.00098 0.00000
|
|
53 15G-3 0.00000 0.00000 0.02116 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 -0.01447
|
|
55 15G-4 0.00000 0.05047 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 -0.00231 0.00000 -0.02353
|
|
57 2S 0.00000 0.00000 -0.43897 0.00000 0.18850
|
|
58 3S 0.00000 0.00000 -1.07391 0.00000 -0.78725
|
|
59 4S 0.00000 0.00000 0.00993 0.00000 0.02877
|
|
60 5PX -0.06601 -0.07017 0.00000 0.00846 0.00000
|
|
61 5PY 0.00000 0.00000 -0.04174 0.00000 -0.07843
|
|
62 5PZ 0.00000 0.00000 0.03162 0.00000 -0.02287
|
|
63 6PX 0.55199 0.61581 0.00000 -0.07529 0.00000
|
|
64 6PY 0.00000 0.00000 0.31151 0.00000 0.50083
|
|
65 6PZ 0.00000 0.00000 -0.29891 0.00000 0.33800
|
|
66 7PX 0.68964 0.39682 0.00000 -0.19900 0.00000
|
|
67 7PY 0.00000 0.00000 -0.35306 0.00000 0.26828
|
|
68 7PZ 0.00000 0.00000 -0.91926 0.00000 0.36774
|
|
69 8D 0 0.00000 0.00000 0.05223 0.00000 0.05699
|
|
70 8D+1 0.01790 0.04744 0.00000 -0.04561 0.00000
|
|
71 8D-1 0.00000 0.00000 -0.06250 0.00000 0.01765
|
|
72 8D+2 0.00000 0.00000 0.07933 0.00000 0.00786
|
|
73 8D-2 -0.03522 -0.04940 0.00000 -0.04699 0.00000
|
|
74 9D 0 0.00000 0.00000 -0.64733 0.00000 -0.13598
|
|
75 9D+1 0.25099 0.06526 0.00000 0.50009 0.00000
|
|
76 9D-1 0.00000 0.00000 0.76810 0.00000 -0.32844
|
|
77 9D+2 0.00000 0.00000 -0.79009 0.00000 0.20624
|
|
78 9D-2 -0.27779 -0.10771 0.00000 0.52231 0.00000
|
|
79 10F 0 0.00000 0.00000 -0.02322 0.00000 0.02224
|
|
80 10F+1 0.01115 0.04064 0.00000 0.01484 0.00000
|
|
81 10F-1 0.00000 0.00000 0.01293 0.00000 -0.06120
|
|
82 10F+2 0.00000 0.00000 -0.01454 0.00000 0.01618
|
|
83 10F-2 -0.09067 -0.08152 0.00000 -0.01300 0.00000
|
|
84 10F+3 -0.06592 -0.07091 0.00000 0.02736 0.00000
|
|
85 10F-3 0.00000 0.00000 -0.00182 0.00000 -0.07154
|
|
86 3 H 1S 0.00000 0.00000 0.00231 0.00000 -0.02353
|
|
87 2S 0.00000 0.00000 0.43897 0.00000 0.18850
|
|
88 3S 0.00000 0.00000 1.07391 0.00000 -0.78725
|
|
89 4S 0.00000 0.00000 -0.00993 0.00000 0.02877
|
|
90 5PX -0.06601 0.07017 0.00000 0.00846 0.00000
|
|
91 5PY 0.00000 0.00000 -0.04174 0.00000 0.07843
|
|
92 5PZ 0.00000 0.00000 -0.03162 0.00000 -0.02287
|
|
93 6PX 0.55199 -0.61581 0.00000 -0.07529 0.00000
|
|
94 6PY 0.00000 0.00000 0.31151 0.00000 -0.50083
|
|
95 6PZ 0.00000 0.00000 0.29891 0.00000 0.33800
|
|
96 7PX 0.68964 -0.39682 0.00000 -0.19900 0.00000
|
|
97 7PY 0.00000 0.00000 -0.35306 0.00000 -0.26828
|
|
98 7PZ 0.00000 0.00000 0.91926 0.00000 0.36774
|
|
99 8D 0 0.00000 0.00000 -0.05223 0.00000 0.05699
|
|
100 8D+1 0.01790 -0.04744 0.00000 -0.04561 0.00000
|
|
101 8D-1 0.00000 0.00000 -0.06250 0.00000 -0.01765
|
|
102 8D+2 0.00000 0.00000 -0.07933 0.00000 0.00786
|
|
103 8D-2 0.03522 -0.04940 0.00000 0.04699 0.00000
|
|
104 9D 0 0.00000 0.00000 0.64733 0.00000 -0.13598
|
|
105 9D+1 0.25099 -0.06526 0.00000 0.50009 0.00000
|
|
106 9D-1 0.00000 0.00000 0.76810 0.00000 0.32844
|
|
107 9D+2 0.00000 0.00000 0.79009 0.00000 0.20624
|
|
108 9D-2 0.27779 -0.10771 0.00000 -0.52231 0.00000
|
|
109 10F 0 0.00000 0.00000 0.02322 0.00000 0.02224
|
|
110 10F+1 0.01115 -0.04064 0.00000 0.01484 0.00000
|
|
111 10F-1 0.00000 0.00000 0.01293 0.00000 0.06120
|
|
112 10F+2 0.00000 0.00000 0.01454 0.00000 0.01618
|
|
113 10F-2 0.09067 -0.08152 0.00000 0.01300 0.00000
|
|
114 10F+3 -0.06592 0.07091 0.00000 0.02736 0.00000
|
|
115 10F-3 0.00000 0.00000 -0.00182 0.00000 0.07154
|
|
51 52 53 54 55
|
|
(B2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 3.80272 3.90643 3.98723 4.06006 4.18392
|
|
1 1 N 1S 0.00000 -0.05455 0.00000 0.00000 0.04439
|
|
2 2S 0.00000 0.21566 0.00000 0.00000 -0.26166
|
|
3 3S 0.00000 0.09508 0.00000 0.00000 -2.59259
|
|
4 4S 0.00000 6.95311 0.00000 0.00000 4.81197
|
|
5 5S 0.00000 2.54399 0.00000 0.00000 1.96123
|
|
6 6PX 0.00000 0.00000 0.00000 0.00521 0.00000
|
|
7 6PY -0.08633 0.00000 0.08445 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.10029 0.00000 0.00000 0.05262
|
|
9 7PX 0.00000 0.00000 0.00000 -0.38702 0.00000
|
|
10 7PY -1.44973 0.00000 0.67556 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.72141 0.00000 0.00000 0.65395
|
|
12 8PX 0.00000 0.00000 0.00000 3.04409 0.00000
|
|
13 8PY 3.04146 0.00000 2.76598 0.00000 0.00000
|
|
14 8PZ 0.00000 -3.34211 0.00000 0.00000 -4.52391
|
|
15 9PX 0.00000 0.00000 0.00000 0.17090 0.00000
|
|
16 9PY 0.55464 0.00000 -0.15623 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.65982 0.00000 0.00000 -0.72954
|
|
18 10D 0 0.00000 -0.03219 0.00000 0.00000 -0.03878
|
|
19 10D+1 0.00000 0.00000 0.00000 0.05601 0.00000
|
|
20 10D-1 -0.01098 0.00000 0.02391 0.00000 0.00000
|
|
21 10D+2 0.00000 0.05593 0.00000 0.00000 0.02526
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.65238 0.00000 0.00000 1.09081
|
|
24 11D+1 0.00000 0.00000 0.00000 -1.25957 0.00000
|
|
25 11D-1 0.30676 0.00000 -0.69244 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.88261 0.00000 0.00000 -0.19778
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.39514 0.00000 0.00000 1.31264
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.07845 0.00000
|
|
30 12D-1 -1.44156 0.00000 1.14290 0.00000 0.00000
|
|
31 12D+2 0.00000 0.19829 0.00000 0.00000 -0.51521
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.04115 0.00000 0.00000 0.02697
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.02211 0.00000
|
|
35 13F-1 -0.00101 0.00000 0.13237 0.00000 0.00000
|
|
36 13F+2 0.00000 0.07084 0.00000 0.00000 -0.01249
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.07229 0.00000
|
|
39 13F-3 0.08559 0.00000 0.01122 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.36684 0.00000 0.00000 -0.35021
|
|
41 14F+1 0.00000 0.00000 0.00000 0.60497 0.00000
|
|
42 14F-1 -0.46162 0.00000 -2.10527 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.23451 0.00000 0.00000 1.05390
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -1.34694 0.00000
|
|
46 14F-3 -1.30756 0.00000 -0.72442 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.00411 0.00000 0.00000 -0.06072
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00991 0.00000
|
|
49 15G-1 0.11465 0.00000 0.15816 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.00991 0.00000 0.00000 -0.07335
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.07332 0.00000
|
|
53 15G-3 0.08211 0.00000 0.04038 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.00365 0.00000 0.00000 0.02039
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.04449 -0.10149 -0.08030 0.00000 -0.00956
|
|
57 2S -1.67049 -0.10340 0.61881 0.00000 -1.89020
|
|
58 3S 0.53217 -4.25355 -2.13782 0.00000 -1.87348
|
|
59 4S -0.02766 0.02991 0.25755 0.00000 0.00987
|
|
60 5PX 0.00000 0.00000 0.00000 0.12625 0.00000
|
|
61 5PY 0.08638 -0.20435 -0.03429 0.00000 -0.11587
|
|
62 5PZ 0.02287 0.09913 0.19654 0.00000 -0.02342
|
|
63 6PX 0.00000 0.00000 0.00000 -1.35481 0.00000
|
|
64 6PY -0.50262 1.64246 -0.14299 0.00000 1.57686
|
|
65 6PZ -0.66347 -0.80381 -1.69968 0.00000 -0.08649
|
|
66 7PX 0.00000 0.00000 0.00000 -0.82915 0.00000
|
|
67 7PY -1.16964 1.59960 0.64358 0.00000 0.53773
|
|
68 7PZ -0.06784 -1.02633 -1.05450 0.00000 0.30085
|
|
69 8D 0 0.01293 -0.00451 -0.00189 0.00000 -0.06326
|
|
70 8D+1 0.00000 0.00000 0.00000 0.03129 0.00000
|
|
71 8D-1 0.08913 -0.05317 -0.01831 0.00000 0.14118
|
|
72 8D+2 0.07316 -0.05253 -0.04368 0.00000 0.01470
|
|
73 8D-2 0.00000 0.00000 0.00000 -0.05844 0.00000
|
|
74 9D 0 -0.86496 0.16934 -1.18320 0.00000 0.72547
|
|
75 9D+1 0.00000 0.00000 0.00000 -0.87389 0.00000
|
|
76 9D-1 -0.58982 1.14547 0.82370 0.00000 -0.43782
|
|
77 9D+2 -1.08266 0.91518 0.13036 0.00000 0.44167
|
|
78 9D-2 0.00000 0.00000 0.00000 1.15674 0.00000
|
|
79 10F 0 -0.07702 0.04553 -0.05458 0.00000 0.06470
|
|
80 10F+1 0.00000 0.00000 0.00000 -0.03838 0.00000
|
|
81 10F-1 0.07946 0.02329 0.18127 0.00000 0.04870
|
|
82 10F+2 -0.06334 0.04081 0.03404 0.00000 0.07559
|
|
83 10F-2 0.00000 0.00000 0.00000 0.09116 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.01725 0.00000
|
|
85 10F-3 0.01470 -0.03224 0.01445 0.00000 -0.04775
|
|
86 3 H 1S -0.04449 -0.10149 0.08030 0.00000 -0.00956
|
|
87 2S 1.67049 -0.10340 -0.61881 0.00000 -1.89020
|
|
88 3S -0.53217 -4.25355 2.13782 0.00000 -1.87348
|
|
89 4S 0.02766 0.02991 -0.25755 0.00000 0.00987
|
|
90 5PX 0.00000 0.00000 0.00000 0.12625 0.00000
|
|
91 5PY 0.08638 0.20435 -0.03429 0.00000 0.11587
|
|
92 5PZ -0.02287 0.09913 -0.19654 0.00000 -0.02342
|
|
93 6PX 0.00000 0.00000 0.00000 -1.35481 0.00000
|
|
94 6PY -0.50262 -1.64246 -0.14299 0.00000 -1.57686
|
|
95 6PZ 0.66347 -0.80381 1.69968 0.00000 -0.08649
|
|
96 7PX 0.00000 0.00000 0.00000 -0.82915 0.00000
|
|
97 7PY -1.16964 -1.59960 0.64358 0.00000 -0.53773
|
|
98 7PZ 0.06784 -1.02633 1.05450 0.00000 0.30085
|
|
99 8D 0 -0.01293 -0.00451 0.00189 0.00000 -0.06326
|
|
100 8D+1 0.00000 0.00000 0.00000 0.03129 0.00000
|
|
101 8D-1 0.08913 0.05317 -0.01831 0.00000 -0.14118
|
|
102 8D+2 -0.07316 -0.05253 0.04368 0.00000 0.01470
|
|
103 8D-2 0.00000 0.00000 0.00000 0.05844 0.00000
|
|
104 9D 0 0.86496 0.16934 1.18320 0.00000 0.72547
|
|
105 9D+1 0.00000 0.00000 0.00000 -0.87389 0.00000
|
|
106 9D-1 -0.58982 -1.14547 0.82370 0.00000 0.43782
|
|
107 9D+2 1.08266 0.91518 -0.13036 0.00000 0.44167
|
|
108 9D-2 0.00000 0.00000 0.00000 -1.15674 0.00000
|
|
109 10F 0 0.07702 0.04553 0.05458 0.00000 0.06470
|
|
110 10F+1 0.00000 0.00000 0.00000 -0.03838 0.00000
|
|
111 10F-1 0.07946 -0.02329 0.18127 0.00000 -0.04870
|
|
112 10F+2 0.06334 0.04081 -0.03404 0.00000 0.07559
|
|
113 10F-2 0.00000 0.00000 0.00000 -0.09116 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.01725 0.00000
|
|
115 10F-3 0.01470 0.03224 0.01445 0.00000 0.04775
|
|
56 57 58 59 60
|
|
(A2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 4.18981 4.55458 4.62369 5.87416 5.92247
|
|
1 1 N 1S 0.00000 0.01974 0.00000 0.00000 0.00981
|
|
2 2S 0.00000 -0.17537 0.00000 0.00000 -0.06598
|
|
3 3S 0.00000 -3.04538 0.00000 0.00000 -0.89301
|
|
4 4S 0.00000 10.43521 0.00000 0.00000 2.51241
|
|
5 5S 0.00000 4.37239 0.00000 0.00000 1.01776
|
|
6 6PX 0.00000 0.00000 0.00000 -0.01452 0.00000
|
|
7 6PY 0.00000 0.00000 0.01841 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.03791 0.00000 0.00000 -0.03966
|
|
9 7PX 0.00000 0.00000 0.00000 -0.02817 0.00000
|
|
10 7PY 0.00000 0.00000 0.14371 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.15105 0.00000 0.00000 0.07639
|
|
12 8PX 0.00000 0.00000 0.00000 0.27838 0.00000
|
|
13 8PY 0.00000 0.00000 6.08126 0.00000 0.00000
|
|
14 8PZ 0.00000 -4.04164 0.00000 0.00000 -1.12885
|
|
15 9PX 0.00000 0.00000 0.00000 0.00347 0.00000
|
|
16 9PY 0.00000 0.00000 1.01577 0.00000 0.00000
|
|
17 9PZ 0.00000 -1.03318 0.00000 0.00000 -0.16932
|
|
18 10D 0 0.00000 0.00285 0.00000 0.00000 -0.02087
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.01225 0.00000
|
|
20 10D-1 0.00000 0.00000 0.10108 0.00000 0.00000
|
|
21 10D+2 0.00000 0.08330 0.00000 0.00000 -0.03065
|
|
22 10D-2 0.05572 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.49100 0.00000 0.00000 0.09878
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.13297 0.00000
|
|
25 11D-1 0.00000 0.00000 -2.58165 0.00000 0.00000
|
|
26 11D+2 0.00000 -1.88797 0.00000 0.00000 -0.32132
|
|
27 11D-2 -1.41104 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.88698 0.00000 0.00000 -0.25000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.13153 0.00000
|
|
30 12D-1 0.00000 0.00000 -2.19508 0.00000 0.00000
|
|
31 12D+2 0.00000 -2.02994 0.00000 0.00000 -0.60629
|
|
32 12D-2 -1.30577 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.02537 0.00000 0.00000 0.04134
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.02889 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00182 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00901 0.00000 0.00000 0.00724
|
|
37 13F-2 -0.08109 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.03660 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.01843 0.00000 0.00000
|
|
40 14F 0 0.00000 1.46335 0.00000 0.00000 0.11201
|
|
41 14F+1 0.00000 0.00000 0.00000 0.27004 0.00000
|
|
42 14F-1 0.00000 0.00000 1.49814 0.00000 0.00000
|
|
43 14F+2 0.00000 1.58312 0.00000 0.00000 0.52598
|
|
44 14F-2 1.73876 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.15332 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.34735 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.04639 0.00000 0.00000 -0.21062
|
|
48 15G+1 0.00000 0.00000 0.00000 0.26298 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.00609 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.09344 0.00000 0.00000 0.11267
|
|
51 15G-2 -0.04529 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.01279 0.00000
|
|
53 15G-3 0.00000 0.00000 0.03191 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00713 0.00000 0.00000 0.08640
|
|
55 15G-4 0.01727 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.03739 -0.10257 0.00000 -0.00699
|
|
57 2S 0.00000 -2.57361 -2.34087 0.00000 -0.70445
|
|
58 3S 0.00000 -4.95857 -4.98118 0.00000 -1.09298
|
|
59 4S 0.00000 -0.12132 0.18582 0.00000 -0.03602
|
|
60 5PX -0.12972 0.00000 0.00000 0.02589 0.00000
|
|
61 5PY 0.00000 -0.07097 -0.23808 0.00000 -0.11225
|
|
62 5PZ 0.00000 0.18510 0.14042 0.00000 0.04526
|
|
63 6PX 1.35762 0.00000 0.00000 -0.18919 0.00000
|
|
64 6PY 0.00000 1.31111 2.39387 0.00000 0.40177
|
|
65 6PZ 0.00000 -2.31723 -1.25854 0.00000 -0.46060
|
|
66 7PX 0.75577 0.00000 0.00000 -0.04281 0.00000
|
|
67 7PY 0.00000 1.04640 1.49772 0.00000 0.18383
|
|
68 7PZ 0.00000 -1.49399 -0.90919 0.00000 -0.37581
|
|
69 8D 0 0.00000 0.03201 -0.02815 0.00000 0.00567
|
|
70 8D+1 -0.04450 0.00000 0.00000 0.03251 0.00000
|
|
71 8D-1 0.00000 0.08400 0.06590 0.00000 0.01049
|
|
72 8D+2 0.00000 0.09830 0.05729 0.00000 0.04552
|
|
73 8D-2 0.04029 0.00000 0.00000 -0.02830 0.00000
|
|
74 9D 0 0.00000 -0.70205 0.35972 0.00000 -0.14334
|
|
75 9D+1 0.89128 0.00000 0.00000 -0.07713 0.00000
|
|
76 9D-1 0.00000 0.84978 0.68622 0.00000 0.14151
|
|
77 9D+2 0.00000 -0.06963 0.66036 0.00000 0.00668
|
|
78 9D-2 -1.04773 0.00000 0.00000 0.10625 0.00000
|
|
79 10F 0 0.00000 0.04528 0.05345 0.00000 0.10907
|
|
80 10F+1 0.01459 0.00000 0.00000 -0.21187 0.00000
|
|
81 10F-1 0.00000 0.08455 0.06839 0.00000 0.13133
|
|
82 10F+2 0.00000 0.19437 0.15515 0.00000 -0.40960
|
|
83 10F-2 -0.03965 0.00000 0.00000 -0.40312 0.00000
|
|
84 10F+3 -0.07885 0.00000 0.00000 0.45142 0.00000
|
|
85 10F-3 0.00000 0.01477 -0.13242 0.00000 -0.45327
|
|
86 3 H 1S 0.00000 -0.03739 0.10257 0.00000 -0.00699
|
|
87 2S 0.00000 -2.57361 2.34087 0.00000 -0.70445
|
|
88 3S 0.00000 -4.95857 4.98118 0.00000 -1.09298
|
|
89 4S 0.00000 -0.12132 -0.18582 0.00000 -0.03602
|
|
90 5PX 0.12972 0.00000 0.00000 0.02589 0.00000
|
|
91 5PY 0.00000 0.07097 -0.23808 0.00000 0.11225
|
|
92 5PZ 0.00000 0.18510 -0.14042 0.00000 0.04526
|
|
93 6PX -1.35762 0.00000 0.00000 -0.18919 0.00000
|
|
94 6PY 0.00000 -1.31111 2.39387 0.00000 -0.40177
|
|
95 6PZ 0.00000 -2.31723 1.25854 0.00000 -0.46060
|
|
96 7PX -0.75577 0.00000 0.00000 -0.04281 0.00000
|
|
97 7PY 0.00000 -1.04640 1.49772 0.00000 -0.18383
|
|
98 7PZ 0.00000 -1.49399 0.90919 0.00000 -0.37581
|
|
99 8D 0 0.00000 0.03201 0.02815 0.00000 0.00567
|
|
100 8D+1 0.04450 0.00000 0.00000 0.03251 0.00000
|
|
101 8D-1 0.00000 -0.08400 0.06590 0.00000 -0.01049
|
|
102 8D+2 0.00000 0.09830 -0.05729 0.00000 0.04552
|
|
103 8D-2 0.04029 0.00000 0.00000 0.02830 0.00000
|
|
104 9D 0 0.00000 -0.70205 -0.35972 0.00000 -0.14334
|
|
105 9D+1 -0.89128 0.00000 0.00000 -0.07713 0.00000
|
|
106 9D-1 0.00000 -0.84978 0.68622 0.00000 -0.14151
|
|
107 9D+2 0.00000 -0.06963 -0.66036 0.00000 0.00668
|
|
108 9D-2 -1.04773 0.00000 0.00000 -0.10625 0.00000
|
|
109 10F 0 0.00000 0.04528 -0.05345 0.00000 0.10907
|
|
110 10F+1 -0.01459 0.00000 0.00000 -0.21187 0.00000
|
|
111 10F-1 0.00000 -0.08455 0.06839 0.00000 -0.13133
|
|
112 10F+2 0.00000 0.19437 -0.15515 0.00000 -0.40960
|
|
113 10F-2 -0.03965 0.00000 0.00000 0.40312 0.00000
|
|
114 10F+3 0.07885 0.00000 0.00000 0.45142 0.00000
|
|
115 10F-3 0.00000 -0.01477 -0.13242 0.00000 0.45327
|
|
61 62 63 64 65
|
|
(A2)--V (B2)--V (A1)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 6.08407 6.24349 6.38401 6.41809 6.61939
|
|
1 1 N 1S 0.00000 0.00000 -0.00311 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.02497 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.30480 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.69185 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00203 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.03122 0.00000 0.00000 0.00075
|
|
8 6PZ 0.00000 0.00000 0.05528 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.19131 0.00000 0.00000 -0.40902
|
|
11 7PZ 0.00000 0.00000 -0.00218 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.88870 0.00000 0.00000 1.90064
|
|
14 8PZ 0.00000 0.00000 -0.36620 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.18336 0.00000 0.00000 0.62468
|
|
17 9PZ 0.00000 0.00000 -0.22985 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.03423 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.03267 0.00000 0.00000 -0.12443
|
|
21 10D+2 0.00000 0.00000 -0.00305 0.00000 0.00000
|
|
22 10D-2 0.00026 0.00000 0.00000 -0.05239 0.00000
|
|
23 11D 0 0.00000 0.00000 0.32918 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.13621 0.00000 0.00000 -0.25018
|
|
26 11D+2 0.00000 0.00000 0.03738 0.00000 0.00000
|
|
27 11D-2 0.00551 0.00000 0.00000 -0.09085 0.00000
|
|
28 12D 0 0.00000 0.00000 0.82771 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.42191 0.00000 0.00000 -1.09487
|
|
31 12D+2 0.00000 0.00000 0.51572 0.00000 0.00000
|
|
32 12D-2 0.24369 0.00000 0.00000 -0.16688 0.00000
|
|
33 13F 0 0.00000 0.00000 0.07000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.01724 0.00000 0.00000 0.07012
|
|
36 13F+2 0.00000 0.00000 -0.01596 0.00000 0.00000
|
|
37 13F-2 0.00775 0.00000 0.00000 0.10153 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.02214 0.00000 0.00000 -0.06658
|
|
40 14F 0 0.00000 0.00000 -0.76028 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.15348 0.00000 0.00000 0.39008
|
|
43 14F+2 0.00000 0.00000 -0.23663 0.00000 0.00000
|
|
44 14F-2 -0.35608 0.00000 0.00000 0.07547 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.24016 0.00000 0.00000 0.28465
|
|
47 15G 0 0.00000 0.00000 -0.18245 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.03190 0.00000 0.00000 -0.19042
|
|
50 15G+2 0.00000 0.00000 0.01673 0.00000 0.00000
|
|
51 15G-2 -0.15600 0.00000 0.00000 -0.21196 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.06174 0.00000 0.00000 0.30693
|
|
54 15G+4 0.00000 0.00000 -0.29810 0.00000 0.00000
|
|
55 15G-4 -0.21457 0.00000 0.00000 -0.03549 0.00000
|
|
56 2 H 1S 0.00000 -0.01641 -0.04519 0.00000 0.04309
|
|
57 2S 0.00000 -0.44094 0.35667 0.00000 -0.64973
|
|
58 3S 0.00000 -0.33542 0.01910 0.00000 -1.65598
|
|
59 4S 0.00000 0.02686 0.00969 0.00000 -0.06941
|
|
60 5PX 0.00089 0.00000 0.00000 -0.09821 0.00000
|
|
61 5PY 0.00000 -0.11528 -0.06092 0.00000 -0.24835
|
|
62 5PZ 0.00000 0.02814 -0.02914 0.00000 0.05440
|
|
63 6PX -0.18470 0.00000 0.00000 0.20909 0.00000
|
|
64 6PY 0.00000 0.27153 0.23294 0.00000 0.65337
|
|
65 6PZ 0.00000 -0.16243 0.43810 0.00000 -0.13607
|
|
66 7PX -0.10381 0.00000 0.00000 -0.00460 0.00000
|
|
67 7PY 0.00000 -0.10003 0.20176 0.00000 0.41061
|
|
68 7PZ 0.00000 -0.09755 0.36948 0.00000 -0.32594
|
|
69 8D 0 0.00000 0.01519 -0.07574 0.00000 -0.01987
|
|
70 8D+1 0.03770 0.00000 0.00000 0.02964 0.00000
|
|
71 8D-1 0.00000 0.03149 -0.03400 0.00000 0.04793
|
|
72 8D+2 0.00000 -0.03319 0.00847 0.00000 -0.11230
|
|
73 8D-2 0.01318 0.00000 0.00000 0.16332 0.00000
|
|
74 9D 0 0.00000 -0.05858 0.30474 0.00000 0.19079
|
|
75 9D+1 -0.13166 0.00000 0.00000 0.07204 0.00000
|
|
76 9D-1 0.00000 0.00287 -0.13844 0.00000 0.06959
|
|
77 9D+2 0.00000 -0.04313 0.24878 0.00000 0.04640
|
|
78 9D-2 0.08703 0.00000 0.00000 -0.07885 0.00000
|
|
79 10F 0 0.00000 -0.23084 -0.48863 0.00000 0.29638
|
|
80 10F+1 0.56970 0.00000 0.00000 0.08886 0.00000
|
|
81 10F-1 0.00000 -0.35377 -0.17738 0.00000 0.03075
|
|
82 10F+2 0.00000 0.41212 0.18256 0.00000 -0.31642
|
|
83 10F-2 0.27474 0.00000 0.00000 -0.30324 0.00000
|
|
84 10F+3 -0.07117 0.00000 0.00000 0.55194 0.00000
|
|
85 10F-3 0.00000 0.38797 -0.30439 0.00000 0.38706
|
|
86 3 H 1S 0.00000 0.01641 -0.04519 0.00000 -0.04309
|
|
87 2S 0.00000 0.44094 0.35667 0.00000 0.64973
|
|
88 3S 0.00000 0.33542 0.01910 0.00000 1.65598
|
|
89 4S 0.00000 -0.02686 0.00969 0.00000 0.06941
|
|
90 5PX -0.00089 0.00000 0.00000 0.09821 0.00000
|
|
91 5PY 0.00000 -0.11528 0.06092 0.00000 -0.24835
|
|
92 5PZ 0.00000 -0.02814 -0.02914 0.00000 -0.05440
|
|
93 6PX 0.18470 0.00000 0.00000 -0.20909 0.00000
|
|
94 6PY 0.00000 0.27153 -0.23294 0.00000 0.65337
|
|
95 6PZ 0.00000 0.16243 0.43810 0.00000 0.13607
|
|
96 7PX 0.10381 0.00000 0.00000 0.00460 0.00000
|
|
97 7PY 0.00000 -0.10003 -0.20176 0.00000 0.41061
|
|
98 7PZ 0.00000 0.09755 0.36948 0.00000 0.32594
|
|
99 8D 0 0.00000 -0.01519 -0.07574 0.00000 0.01987
|
|
100 8D+1 -0.03770 0.00000 0.00000 -0.02964 0.00000
|
|
101 8D-1 0.00000 0.03149 0.03400 0.00000 0.04793
|
|
102 8D+2 0.00000 0.03319 0.00847 0.00000 0.11230
|
|
103 8D-2 0.01318 0.00000 0.00000 0.16332 0.00000
|
|
104 9D 0 0.00000 0.05858 0.30474 0.00000 -0.19079
|
|
105 9D+1 0.13166 0.00000 0.00000 -0.07204 0.00000
|
|
106 9D-1 0.00000 0.00287 0.13844 0.00000 0.06959
|
|
107 9D+2 0.00000 0.04313 0.24878 0.00000 -0.04640
|
|
108 9D-2 0.08703 0.00000 0.00000 -0.07885 0.00000
|
|
109 10F 0 0.00000 0.23084 -0.48863 0.00000 -0.29638
|
|
110 10F+1 -0.56970 0.00000 0.00000 -0.08886 0.00000
|
|
111 10F-1 0.00000 -0.35377 0.17738 0.00000 0.03075
|
|
112 10F+2 0.00000 -0.41212 0.18256 0.00000 0.31642
|
|
113 10F-2 0.27474 0.00000 0.00000 -0.30324 0.00000
|
|
114 10F+3 0.07117 0.00000 0.00000 -0.55194 0.00000
|
|
115 10F-3 0.00000 0.38797 0.30439 0.00000 0.38706
|
|
66 67 68 69 70
|
|
(B1)--V (B2)--V (B1)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 6.74445 6.85381 6.89001 7.05448 7.22756
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -0.20859 0.00000 0.47834 0.00000 0.00000
|
|
7 6PY 0.00000 -0.23630 0.00000 0.00000 -0.06820
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.14518 0.00000 -0.37211 0.00000 0.00000
|
|
10 7PY 0.00000 -0.03901 0.00000 0.00000 -1.12997
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.51667 0.00000 1.31487 0.00000 0.00000
|
|
13 8PY 0.00000 -0.67475 0.00000 0.00000 1.29440
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00496 0.00000 0.04967 0.00000 0.00000
|
|
16 9PY 0.00000 -0.28380 0.00000 0.00000 0.42207
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.07239 0.00000 0.05264 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.07924 0.00000 0.00000 -0.24127
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.06963 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.13842 0.00000 -0.73212 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.20591 0.00000 0.00000 0.88248
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.68238 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -0.03207 0.00000 -0.33095 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.19513 0.00000 0.00000 -0.56468
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.12174 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.07649 0.00000 -0.12628 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.24853 0.00000 0.00000 -0.06107
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.28206 0.00000
|
|
38 13F+3 -0.14936 0.00000 0.12846 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.11299 0.00000 0.00000 0.15276
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.32634 0.00000 0.37374 0.00000 0.00000
|
|
42 14F-1 0.00000 0.75859 0.00000 0.00000 -0.52451
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.46444 0.00000
|
|
45 14F+3 0.59305 0.00000 -0.29484 0.00000 0.00000
|
|
46 14F-3 0.00000 0.38472 0.00000 0.00000 -0.47451
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.30418 0.00000 0.25969 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.07671 0.00000 0.00000 0.04694
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 -0.10170 0.00000
|
|
52 15G+3 0.05095 0.00000 0.02900 0.00000 0.00000
|
|
53 15G-3 0.00000 0.01348 0.00000 0.00000 -0.19115
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.25216 0.00000
|
|
56 2 H 1S 0.00000 -0.01542 0.00000 0.00000 0.24208
|
|
57 2S 0.00000 -0.17811 0.00000 0.00000 -0.32495
|
|
58 3S 0.00000 0.34502 0.00000 0.00000 -0.12024
|
|
59 4S 0.00000 0.07005 0.00000 0.00000 -0.15297
|
|
60 5PX 0.15297 0.00000 -0.28846 -0.49136 0.00000
|
|
61 5PY 0.00000 0.15695 0.00000 0.00000 0.02287
|
|
62 5PZ 0.00000 0.31581 0.00000 0.00000 -0.16010
|
|
63 6PX 0.01475 0.00000 -0.07828 0.22249 0.00000
|
|
64 6PY 0.00000 0.15128 0.00000 0.00000 -0.54975
|
|
65 6PZ 0.00000 -0.02005 0.00000 0.00000 0.10010
|
|
66 7PX 0.18123 0.00000 -0.50675 -0.38815 0.00000
|
|
67 7PY 0.00000 0.16299 0.00000 0.00000 -0.25216
|
|
68 7PZ 0.00000 0.58023 0.00000 0.00000 -0.25860
|
|
69 8D 0 0.00000 0.19402 0.00000 0.00000 0.01054
|
|
70 8D+1 0.14459 0.00000 -0.05853 -0.12577 0.00000
|
|
71 8D-1 0.00000 -0.08580 0.00000 0.00000 -0.19104
|
|
72 8D+2 0.00000 0.06836 0.00000 0.00000 0.01654
|
|
73 8D-2 -0.00574 0.00000 0.13290 0.12765 0.00000
|
|
74 9D 0 0.00000 0.45809 0.00000 0.00000 -0.38294
|
|
75 9D+1 0.25389 0.00000 -0.26418 -0.18618 0.00000
|
|
76 9D-1 0.00000 -0.10955 0.00000 0.00000 -0.33788
|
|
77 9D+2 0.00000 0.17462 0.00000 0.00000 -0.43708
|
|
78 9D-2 -0.03168 0.00000 0.42953 0.24062 0.00000
|
|
79 10F 0 0.00000 0.32593 0.00000 0.00000 -0.57727
|
|
80 10F+1 0.65789 0.00000 0.11397 -0.13232 0.00000
|
|
81 10F-1 0.00000 -0.54688 0.00000 0.00000 -0.20993
|
|
82 10F+2 0.00000 -0.11292 0.00000 0.00000 -0.57102
|
|
83 10F-2 -0.13180 0.00000 0.48441 0.51232 0.00000
|
|
84 10F+3 -0.01529 0.00000 0.42980 0.13434 0.00000
|
|
85 10F-3 0.00000 -0.17033 0.00000 0.00000 0.12394
|
|
86 3 H 1S 0.00000 0.01542 0.00000 0.00000 -0.24208
|
|
87 2S 0.00000 0.17811 0.00000 0.00000 0.32495
|
|
88 3S 0.00000 -0.34502 0.00000 0.00000 0.12024
|
|
89 4S 0.00000 -0.07005 0.00000 0.00000 0.15297
|
|
90 5PX 0.15297 0.00000 -0.28846 0.49136 0.00000
|
|
91 5PY 0.00000 0.15695 0.00000 0.00000 0.02287
|
|
92 5PZ 0.00000 -0.31581 0.00000 0.00000 0.16010
|
|
93 6PX 0.01475 0.00000 -0.07828 -0.22249 0.00000
|
|
94 6PY 0.00000 0.15128 0.00000 0.00000 -0.54975
|
|
95 6PZ 0.00000 0.02005 0.00000 0.00000 -0.10010
|
|
96 7PX 0.18123 0.00000 -0.50675 0.38815 0.00000
|
|
97 7PY 0.00000 0.16299 0.00000 0.00000 -0.25216
|
|
98 7PZ 0.00000 -0.58023 0.00000 0.00000 0.25860
|
|
99 8D 0 0.00000 -0.19402 0.00000 0.00000 -0.01054
|
|
100 8D+1 0.14459 0.00000 -0.05853 0.12577 0.00000
|
|
101 8D-1 0.00000 -0.08580 0.00000 0.00000 -0.19104
|
|
102 8D+2 0.00000 -0.06836 0.00000 0.00000 -0.01654
|
|
103 8D-2 0.00574 0.00000 -0.13290 0.12765 0.00000
|
|
104 9D 0 0.00000 -0.45809 0.00000 0.00000 0.38294
|
|
105 9D+1 0.25389 0.00000 -0.26418 0.18618 0.00000
|
|
106 9D-1 0.00000 -0.10955 0.00000 0.00000 -0.33788
|
|
107 9D+2 0.00000 -0.17462 0.00000 0.00000 0.43708
|
|
108 9D-2 0.03168 0.00000 -0.42953 0.24062 0.00000
|
|
109 10F 0 0.00000 -0.32593 0.00000 0.00000 0.57727
|
|
110 10F+1 0.65789 0.00000 0.11397 0.13232 0.00000
|
|
111 10F-1 0.00000 -0.54688 0.00000 0.00000 -0.20993
|
|
112 10F+2 0.00000 0.11292 0.00000 0.00000 0.57102
|
|
113 10F-2 0.13180 0.00000 -0.48441 0.51232 0.00000
|
|
114 10F+3 -0.01529 0.00000 0.42980 -0.13434 0.00000
|
|
115 10F-3 0.00000 -0.17033 0.00000 0.00000 0.12394
|
|
71 72 73 74 75
|
|
(A1)--V (A1)--V (B1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 7.25488 7.28462 7.56780 7.57648 7.65586
|
|
1 1 N 1S 0.03545 -0.02823 0.00000 0.01212 0.00000
|
|
2 2S -0.14471 0.13076 0.00000 -0.07711 0.00000
|
|
3 3S -1.24045 1.42685 0.00000 -0.46638 0.00000
|
|
4 4S 1.66315 -2.85733 0.00000 0.32774 0.00000
|
|
5 5S 0.03418 -2.23900 0.00000 -0.09489 0.00000
|
|
6 6PX 0.00000 0.00000 0.36802 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.37636 0.28160 0.00000 0.17695 0.00000
|
|
9 7PX 0.00000 0.00000 -0.46250 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.04721 -0.62262 0.00000 0.02091 0.00000
|
|
12 8PX 0.00000 0.00000 2.57477 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.58423 2.98570 0.00000 1.19784 0.00000
|
|
15 9PX 0.00000 0.00000 0.14061 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.13237 0.76531 0.00000 0.17594 0.00000
|
|
18 10D 0 0.09121 0.02028 0.00000 0.00749 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.08920 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.15147 0.08277 0.00000 -0.10279 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.06964
|
|
23 11D 0 -0.41565 -0.84706 0.00000 -0.74088 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.67802 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.14485 -0.40234 0.00000 -0.27591 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.92425
|
|
28 12D 0 0.25433 -0.77749 0.00000 -0.95596 0.00000
|
|
29 12D+1 0.00000 0.00000 -1.04007 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.28575 0.38634 0.00000 -0.52185 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 1.12100
|
|
33 13F 0 -0.10877 -0.15289 0.00000 0.05630 0.00000
|
|
34 13F+1 0.00000 0.00000 0.10272 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.09963 -0.11391 0.00000 -0.12371 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.03304
|
|
38 13F+3 0.00000 0.00000 -0.17065 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.06848 0.38787 0.00000 0.50081 0.00000
|
|
41 14F+1 0.00000 0.00000 0.35016 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.07349 -0.09788 0.00000 0.07854 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.97056
|
|
45 14F+3 0.00000 0.00000 -0.70805 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.10941 0.17148 0.00000 -0.43413 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.21261 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.21306 0.18680 0.00000 0.65361 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.49227
|
|
52 15G+3 0.00000 0.00000 0.86941 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.12385 -0.20487 0.00000 0.35526 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.68444
|
|
56 2 H 1S -0.16945 -0.04712 0.00000 0.05849 0.00000
|
|
57 2S -0.19415 0.61973 0.00000 -0.04174 0.00000
|
|
58 3S -0.56878 1.94712 0.00000 0.07247 0.00000
|
|
59 4S 0.14482 0.09274 0.00000 -0.02050 0.00000
|
|
60 5PX 0.00000 0.00000 0.12461 0.00000 -0.19237
|
|
61 5PY -0.58402 -0.03415 0.00000 0.17706 0.00000
|
|
62 5PZ 0.10866 -0.57706 0.00000 0.05282 0.00000
|
|
63 6PX 0.00000 0.00000 -0.94537 0.00000 -0.60320
|
|
64 6PY 0.74261 -0.60860 0.00000 -0.57358 0.00000
|
|
65 6PZ -0.29161 0.43365 0.00000 -0.45067 0.00000
|
|
66 7PX 0.00000 0.00000 -0.78215 0.00000 -0.84597
|
|
67 7PY -0.20281 -0.78981 0.00000 -0.29784 0.00000
|
|
68 7PZ 0.04005 -0.18012 0.00000 -0.46638 0.00000
|
|
69 8D 0 -0.02508 0.00261 0.00000 0.17049 0.00000
|
|
70 8D+1 0.00000 0.00000 0.29113 0.00000 0.25303
|
|
71 8D-1 0.02745 -0.08037 0.00000 -0.19468 0.00000
|
|
72 8D+2 -0.11980 -0.02232 0.00000 0.15880 0.00000
|
|
73 8D-2 0.00000 0.00000 -0.28175 0.00000 -0.29445
|
|
74 9D 0 -0.12133 -0.53030 0.00000 -0.65766 0.00000
|
|
75 9D+1 0.00000 0.00000 -0.77719 0.00000 -0.80969
|
|
76 9D-1 -0.08211 0.20570 0.00000 0.19493 0.00000
|
|
77 9D+2 -0.04918 -0.35706 0.00000 -0.49099 0.00000
|
|
78 9D-2 0.00000 0.00000 1.00559 0.00000 0.95739
|
|
79 10F 0 -0.32344 -0.08632 0.00000 -0.28450 0.00000
|
|
80 10F+1 0.00000 0.00000 -0.13151 0.00000 -0.21518
|
|
81 10F-1 0.04213 0.63459 0.00000 0.18897 0.00000
|
|
82 10F+2 -0.31944 0.02469 0.00000 -0.05874 0.00000
|
|
83 10F-2 0.00000 0.00000 0.38535 0.00000 0.43411
|
|
84 10F+3 0.00000 0.00000 0.32626 0.00000 0.44155
|
|
85 10F-3 0.24238 0.04283 0.00000 0.40908 0.00000
|
|
86 3 H 1S -0.16945 -0.04712 0.00000 0.05849 0.00000
|
|
87 2S -0.19415 0.61973 0.00000 -0.04174 0.00000
|
|
88 3S -0.56878 1.94712 0.00000 0.07247 0.00000
|
|
89 4S 0.14482 0.09274 0.00000 -0.02050 0.00000
|
|
90 5PX 0.00000 0.00000 0.12461 0.00000 0.19237
|
|
91 5PY 0.58402 0.03415 0.00000 -0.17706 0.00000
|
|
92 5PZ 0.10866 -0.57706 0.00000 0.05282 0.00000
|
|
93 6PX 0.00000 0.00000 -0.94537 0.00000 0.60320
|
|
94 6PY -0.74261 0.60860 0.00000 0.57358 0.00000
|
|
95 6PZ -0.29161 0.43365 0.00000 -0.45067 0.00000
|
|
96 7PX 0.00000 0.00000 -0.78215 0.00000 0.84597
|
|
97 7PY 0.20281 0.78981 0.00000 0.29784 0.00000
|
|
98 7PZ 0.04005 -0.18012 0.00000 -0.46638 0.00000
|
|
99 8D 0 -0.02508 0.00261 0.00000 0.17049 0.00000
|
|
100 8D+1 0.00000 0.00000 0.29113 0.00000 -0.25303
|
|
101 8D-1 -0.02745 0.08037 0.00000 0.19468 0.00000
|
|
102 8D+2 -0.11980 -0.02232 0.00000 0.15880 0.00000
|
|
103 8D-2 0.00000 0.00000 0.28175 0.00000 -0.29445
|
|
104 9D 0 -0.12133 -0.53030 0.00000 -0.65766 0.00000
|
|
105 9D+1 0.00000 0.00000 -0.77719 0.00000 0.80969
|
|
106 9D-1 0.08211 -0.20570 0.00000 -0.19493 0.00000
|
|
107 9D+2 -0.04918 -0.35706 0.00000 -0.49099 0.00000
|
|
108 9D-2 0.00000 0.00000 -1.00559 0.00000 0.95739
|
|
109 10F 0 -0.32344 -0.08632 0.00000 -0.28450 0.00000
|
|
110 10F+1 0.00000 0.00000 -0.13151 0.00000 0.21518
|
|
111 10F-1 -0.04213 -0.63459 0.00000 -0.18897 0.00000
|
|
112 10F+2 -0.31944 0.02469 0.00000 -0.05874 0.00000
|
|
113 10F-2 0.00000 0.00000 -0.38535 0.00000 0.43411
|
|
114 10F+3 0.00000 0.00000 0.32626 0.00000 -0.44155
|
|
115 10F-3 -0.24238 -0.04283 0.00000 -0.40908 0.00000
|
|
76 77 78 79 80
|
|
(B2)--V (A1)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 7.71665 7.76896 8.00992 8.07429 8.07678
|
|
1 1 N 1S 0.00000 -0.04237 0.00000 -0.00113 0.00000
|
|
2 2S 0.00000 0.26867 0.00000 0.00830 0.00000
|
|
3 3S 0.00000 1.66026 0.00000 -0.01621 0.00000
|
|
4 4S 0.00000 0.24172 0.00000 0.58243 0.00000
|
|
5 5S 0.00000 -0.21327 0.00000 0.12800 0.00000
|
|
6 6PX 0.00000 0.00000 -0.35474 0.00000 0.00000
|
|
7 6PY 0.05882 0.00000 0.00000 0.00000 0.22116
|
|
8 6PZ 0.00000 -0.05064 0.00000 0.17305 0.00000
|
|
9 7PX 0.00000 0.00000 0.45231 0.00000 0.00000
|
|
10 7PY 0.01982 0.00000 0.00000 0.00000 -0.46549
|
|
11 7PZ 0.00000 -0.83242 0.00000 -0.24367 0.00000
|
|
12 8PX 0.00000 0.00000 -0.49319 0.00000 0.00000
|
|
13 8PY 2.18907 0.00000 0.00000 0.00000 2.21586
|
|
14 8PZ 0.00000 0.45878 0.00000 -0.18865 0.00000
|
|
15 9PX 0.00000 0.00000 0.21815 0.00000 0.00000
|
|
16 9PY 0.10727 0.00000 0.00000 0.00000 0.81537
|
|
17 9PZ 0.00000 0.05364 0.00000 -0.18380 0.00000
|
|
18 10D 0 0.00000 -0.06508 0.00000 0.01826 0.00000
|
|
19 10D+1 0.00000 0.00000 0.01560 0.00000 0.00000
|
|
20 10D-1 0.09913 0.00000 0.00000 0.00000 -0.17633
|
|
21 10D+2 0.00000 0.26412 0.00000 -0.00539 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.01094 0.00000 -0.12995 0.00000
|
|
24 11D+1 0.00000 0.00000 0.01785 0.00000 0.00000
|
|
25 11D-1 -0.07814 0.00000 0.00000 0.00000 -0.24761
|
|
26 11D+2 0.00000 -0.46591 0.00000 -0.02437 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.17945 0.00000 0.06194 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.19437 0.00000 0.00000
|
|
30 12D-1 -0.06301 0.00000 0.00000 0.00000 -0.97081
|
|
31 12D+2 0.00000 0.30606 0.00000 0.32418 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.20132 0.00000 0.04378 0.00000
|
|
34 13F+1 0.00000 0.00000 0.11636 0.00000 0.00000
|
|
35 13F-1 0.02096 0.00000 0.00000 0.00000 -0.25181
|
|
36 13F+2 0.00000 0.31387 0.00000 -0.01526 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.03955 0.00000 0.00000
|
|
39 13F-3 -0.18011 0.00000 0.00000 0.00000 -0.03502
|
|
40 14F 0 0.00000 -0.08039 0.00000 0.24884 0.00000
|
|
41 14F+1 0.00000 0.00000 0.28601 0.00000 0.00000
|
|
42 14F-1 -0.86370 0.00000 0.00000 0.00000 0.47064
|
|
43 14F+2 0.00000 -0.24978 0.00000 -0.03818 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.39180 0.00000 0.00000
|
|
46 14F-3 -0.57425 0.00000 0.00000 0.00000 -0.13094
|
|
47 15G 0 0.00000 -0.30839 0.00000 -0.18334 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.35319 0.00000 0.00000
|
|
49 15G-1 0.52764 0.00000 0.00000 0.00000 0.18507
|
|
50 15G+2 0.00000 -0.16771 0.00000 -0.19397 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.07142 0.00000 0.00000
|
|
53 15G-3 0.49243 0.00000 0.00000 0.00000 0.08387
|
|
54 15G+4 0.00000 0.33764 0.00000 -0.37654 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.12207 -0.31760 0.00000 -0.07934 0.39221
|
|
57 2S -0.28642 0.58229 0.00000 0.11110 -1.22512
|
|
58 3S -0.58215 -0.65252 0.00000 -0.37230 -1.32679
|
|
59 4S 0.25132 0.14027 0.00000 0.02040 -0.43822
|
|
60 5PX 0.00000 0.00000 -0.45144 0.00000 0.00000
|
|
61 5PY -0.42739 -0.56018 0.00000 0.08556 0.27953
|
|
62 5PZ 0.27243 0.14659 0.00000 0.28776 -0.58323
|
|
63 6PX 0.00000 0.00000 0.54719 0.00000 0.00000
|
|
64 6PY 0.22735 0.73179 0.00000 0.01764 0.06654
|
|
65 6PZ -1.06251 -0.38688 0.00000 -0.33950 0.33629
|
|
66 7PX 0.00000 0.00000 -0.17542 0.00000 0.00000
|
|
67 7PY -0.53750 0.04967 0.00000 0.24311 0.55908
|
|
68 7PZ -0.45510 -0.22975 0.00000 0.11255 -0.76428
|
|
69 8D 0 0.36669 0.06902 0.00000 -0.45308 0.49105
|
|
70 8D+1 0.00000 0.00000 -0.43768 0.00000 0.00000
|
|
71 8D-1 0.13783 0.05301 0.00000 -0.33744 0.04904
|
|
72 8D+2 0.24478 0.20706 0.00000 0.44578 -0.27550
|
|
73 8D-2 0.00000 0.00000 -0.49067 0.00000 0.00000
|
|
74 9D 0 -1.06364 -0.17302 0.00000 0.37498 -0.31358
|
|
75 9D+1 0.00000 0.00000 0.46230 0.00000 0.00000
|
|
76 9D-1 0.17175 0.50595 0.00000 0.34621 0.17412
|
|
77 9D+2 -0.51243 0.15241 0.00000 -0.27457 0.09436
|
|
78 9D-2 0.00000 0.00000 0.29903 0.00000 0.00000
|
|
79 10F 0 -0.34983 0.12523 0.00000 0.25231 0.05977
|
|
80 10F+1 0.00000 0.00000 0.31628 0.00000 0.00000
|
|
81 10F-1 0.38844 0.31217 0.00000 0.10224 0.14275
|
|
82 10F+2 -0.04794 0.50590 0.00000 -0.08317 0.07849
|
|
83 10F-2 0.00000 0.00000 -0.10165 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.23771 0.00000 0.00000
|
|
85 10F-3 0.01545 -0.14476 0.00000 0.19128 0.08635
|
|
86 3 H 1S 0.12207 -0.31760 0.00000 -0.07934 -0.39221
|
|
87 2S 0.28642 0.58229 0.00000 0.11110 1.22512
|
|
88 3S 0.58215 -0.65252 0.00000 -0.37230 1.32679
|
|
89 4S -0.25132 0.14027 0.00000 0.02040 0.43822
|
|
90 5PX 0.00000 0.00000 -0.45144 0.00000 0.00000
|
|
91 5PY -0.42739 0.56018 0.00000 -0.08556 0.27953
|
|
92 5PZ -0.27243 0.14659 0.00000 0.28776 0.58323
|
|
93 6PX 0.00000 0.00000 0.54719 0.00000 0.00000
|
|
94 6PY 0.22735 -0.73179 0.00000 -0.01764 0.06654
|
|
95 6PZ 1.06251 -0.38688 0.00000 -0.33950 -0.33629
|
|
96 7PX 0.00000 0.00000 -0.17542 0.00000 0.00000
|
|
97 7PY -0.53750 -0.04967 0.00000 -0.24311 0.55908
|
|
98 7PZ 0.45510 -0.22975 0.00000 0.11255 0.76428
|
|
99 8D 0 -0.36669 0.06902 0.00000 -0.45308 -0.49105
|
|
100 8D+1 0.00000 0.00000 -0.43768 0.00000 0.00000
|
|
101 8D-1 0.13783 -0.05301 0.00000 0.33744 0.04904
|
|
102 8D+2 -0.24478 0.20706 0.00000 0.44578 0.27550
|
|
103 8D-2 0.00000 0.00000 0.49067 0.00000 0.00000
|
|
104 9D 0 1.06364 -0.17302 0.00000 0.37498 0.31358
|
|
105 9D+1 0.00000 0.00000 0.46230 0.00000 0.00000
|
|
106 9D-1 0.17175 -0.50595 0.00000 -0.34621 0.17412
|
|
107 9D+2 0.51243 0.15241 0.00000 -0.27457 -0.09436
|
|
108 9D-2 0.00000 0.00000 -0.29903 0.00000 0.00000
|
|
109 10F 0 0.34983 0.12523 0.00000 0.25231 -0.05977
|
|
110 10F+1 0.00000 0.00000 0.31628 0.00000 0.00000
|
|
111 10F-1 0.38844 -0.31217 0.00000 -0.10224 0.14275
|
|
112 10F+2 0.04794 0.50590 0.00000 -0.08317 -0.07849
|
|
113 10F-2 0.00000 0.00000 0.10165 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.23771 0.00000 0.00000
|
|
115 10F-3 0.01545 0.14476 0.00000 -0.19128 0.08635
|
|
81 82 83 84 85
|
|
(B1)--V (A1)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 8.11411 8.13226 8.23145 8.26673 8.35367
|
|
1 1 N 1S 0.00000 0.01613 0.00000 0.00000 0.00031
|
|
2 2S 0.00000 -0.14651 0.00000 0.00000 0.08494
|
|
3 3S 0.00000 -2.48280 0.00000 0.00000 0.02473
|
|
4 4S 0.00000 5.93136 0.00000 0.00000 5.08354
|
|
5 5S 0.00000 3.80948 0.00000 0.00000 2.87805
|
|
6 6PX 0.71111 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.63055 0.00000
|
|
8 6PZ 0.00000 -0.76969 0.00000 0.00000 0.23801
|
|
9 7PX -0.94296 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -1.21821 0.00000
|
|
11 7PZ 0.00000 1.46414 0.00000 0.00000 -0.76357
|
|
12 8PX 1.03867 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 3.68962 0.00000
|
|
14 8PZ 0.00000 -4.99336 0.00000 0.00000 -1.78271
|
|
15 9PX -0.29164 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.45022 0.00000
|
|
17 9PZ 0.00000 -0.90247 0.00000 0.00000 -0.74750
|
|
18 10D 0 0.00000 0.08468 0.00000 0.00000 0.09685
|
|
19 10D+1 -0.08129 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.02489 0.00000
|
|
21 10D+2 0.00000 -0.14519 0.00000 0.00000 -0.22236
|
|
22 10D-2 0.00000 0.00000 0.04736 0.00000 0.00000
|
|
23 11D 0 0.00000 0.17093 0.00000 0.00000 -0.12340
|
|
24 11D+1 -0.16933 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.53012 0.00000
|
|
26 11D+2 0.00000 -0.54753 0.00000 0.00000 -0.41271
|
|
27 11D-2 0.00000 0.00000 0.24364 0.00000 0.00000
|
|
28 12D 0 0.00000 0.79724 0.00000 0.00000 -0.03631
|
|
29 12D+1 -0.33030 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -1.25295 0.00000
|
|
31 12D+2 0.00000 -1.16390 0.00000 0.00000 -0.63080
|
|
32 12D-2 0.00000 0.00000 0.04511 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.31308 0.00000 0.00000 0.13476
|
|
34 13F+1 0.14420 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.06115 0.00000
|
|
36 13F+2 0.00000 -0.16916 0.00000 0.00000 0.20003
|
|
37 13F-2 0.00000 0.00000 0.12960 0.00000 0.00000
|
|
38 13F+3 0.02002 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.04733 0.00000
|
|
40 14F 0 0.00000 0.51820 0.00000 0.00000 -0.01016
|
|
41 14F+1 0.20571 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.03884 0.00000
|
|
43 14F+2 0.00000 1.22484 0.00000 0.00000 0.21823
|
|
44 14F-2 0.00000 0.00000 -0.47327 0.00000 0.00000
|
|
45 14F+3 -0.15595 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.76616 0.00000
|
|
47 15G 0 0.00000 -0.45355 0.00000 0.00000 0.06512
|
|
48 15G+1 -0.07190 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.18499 0.00000
|
|
50 15G+2 0.00000 -0.51683 0.00000 0.00000 -0.35995
|
|
51 15G-2 0.00000 0.00000 0.43575 0.00000 0.00000
|
|
52 15G+3 0.03819 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.46085 0.00000
|
|
54 15G+4 0.00000 0.27435 0.00000 0.00000 0.39925
|
|
55 15G-4 0.00000 0.00000 0.21185 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.55568 0.00000 0.32468 0.31955
|
|
57 2S 0.00000 -2.90163 0.00000 -1.53587 -0.81177
|
|
58 3S 0.00000 -2.65025 0.00000 -1.96358 -3.03699
|
|
59 4S 0.00000 -0.32550 0.00000 -0.10067 -0.29094
|
|
60 5PX 0.84562 0.00000 0.29307 0.00000 0.00000
|
|
61 5PY 0.00000 -0.10301 0.00000 0.37816 0.27459
|
|
62 5PZ 0.00000 -0.43778 0.00000 0.50539 0.12752
|
|
63 6PX -1.03698 0.00000 -0.51337 0.00000 0.00000
|
|
64 6PY 0.00000 1.30633 0.00000 0.04397 0.33644
|
|
65 6PZ 0.00000 -0.34846 0.00000 -1.12674 -0.72291
|
|
66 7PX 0.18547 0.00000 -0.04991 0.00000 0.00000
|
|
67 7PY 0.00000 0.84662 0.00000 0.82032 1.36581
|
|
68 7PZ 0.00000 -0.43496 0.00000 -0.21331 -1.15509
|
|
69 8D 0 0.00000 -0.17836 0.00000 -0.04995 0.05265
|
|
70 8D+1 -0.42665 0.00000 -0.58843 0.00000 0.00000
|
|
71 8D-1 0.00000 0.20682 0.00000 0.46570 -0.50183
|
|
72 8D+2 0.00000 0.19962 0.00000 -0.19102 -0.26287
|
|
73 8D-2 -0.07741 0.00000 -0.43515 0.00000 0.00000
|
|
74 9D 0 0.00000 0.29730 0.00000 -0.19465 -0.28695
|
|
75 9D+1 0.15614 0.00000 0.27396 0.00000 0.00000
|
|
76 9D-1 0.00000 -0.02600 0.00000 -0.29711 1.03144
|
|
77 9D+2 0.00000 0.08342 0.00000 0.25586 0.63212
|
|
78 9D-2 0.25785 0.00000 0.59496 0.00000 0.00000
|
|
79 10F 0 0.00000 0.01215 0.00000 -0.30912 -0.03158
|
|
80 10F+1 0.10580 0.00000 0.26032 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.02254 0.00000 -0.06521 0.27860
|
|
82 10F+2 0.00000 0.01161 0.00000 -0.03243 0.29374
|
|
83 10F-2 -0.02498 0.00000 0.06776 0.00000 0.00000
|
|
84 10F+3 0.10222 0.00000 0.33849 0.00000 0.00000
|
|
85 10F-3 0.00000 0.07008 0.00000 -0.23686 -0.26799
|
|
86 3 H 1S 0.00000 0.55568 0.00000 -0.32468 0.31955
|
|
87 2S 0.00000 -2.90163 0.00000 1.53587 -0.81177
|
|
88 3S 0.00000 -2.65025 0.00000 1.96358 -3.03699
|
|
89 4S 0.00000 -0.32550 0.00000 0.10067 -0.29094
|
|
90 5PX 0.84562 0.00000 -0.29307 0.00000 0.00000
|
|
91 5PY 0.00000 0.10301 0.00000 0.37816 -0.27459
|
|
92 5PZ 0.00000 -0.43778 0.00000 -0.50539 0.12752
|
|
93 6PX -1.03698 0.00000 0.51337 0.00000 0.00000
|
|
94 6PY 0.00000 -1.30633 0.00000 0.04397 -0.33644
|
|
95 6PZ 0.00000 -0.34846 0.00000 1.12674 -0.72291
|
|
96 7PX 0.18547 0.00000 0.04991 0.00000 0.00000
|
|
97 7PY 0.00000 -0.84662 0.00000 0.82032 -1.36581
|
|
98 7PZ 0.00000 -0.43496 0.00000 0.21331 -1.15509
|
|
99 8D 0 0.00000 -0.17836 0.00000 0.04995 0.05265
|
|
100 8D+1 -0.42665 0.00000 0.58843 0.00000 0.00000
|
|
101 8D-1 0.00000 -0.20682 0.00000 0.46570 0.50183
|
|
102 8D+2 0.00000 0.19962 0.00000 0.19102 -0.26287
|
|
103 8D-2 0.07741 0.00000 -0.43515 0.00000 0.00000
|
|
104 9D 0 0.00000 0.29730 0.00000 0.19465 -0.28695
|
|
105 9D+1 0.15614 0.00000 -0.27396 0.00000 0.00000
|
|
106 9D-1 0.00000 0.02600 0.00000 -0.29711 -1.03144
|
|
107 9D+2 0.00000 0.08342 0.00000 -0.25586 0.63212
|
|
108 9D-2 -0.25785 0.00000 0.59496 0.00000 0.00000
|
|
109 10F 0 0.00000 0.01215 0.00000 0.30912 -0.03158
|
|
110 10F+1 0.10580 0.00000 -0.26032 0.00000 0.00000
|
|
111 10F-1 0.00000 0.02254 0.00000 -0.06521 -0.27860
|
|
112 10F+2 0.00000 0.01161 0.00000 0.03243 0.29374
|
|
113 10F-2 0.02498 0.00000 0.06776 0.00000 0.00000
|
|
114 10F+3 0.10222 0.00000 -0.33849 0.00000 0.00000
|
|
115 10F-3 0.00000 -0.07008 0.00000 -0.23686 0.26799
|
|
86 87 88 89 90
|
|
(A2)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 8.37344 8.47859 8.50932 8.59972 8.61578
|
|
1 1 N 1S 0.00000 0.00000 -0.02669 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01374 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.14535 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.31191 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.42357 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.11252 0.00000
|
|
7 6PY 0.00000 0.35671 0.00000 0.00000 0.63915
|
|
8 6PZ 0.00000 0.00000 -0.04235 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.19728 0.00000
|
|
10 7PY 0.00000 -1.21428 0.00000 0.00000 -1.20734
|
|
11 7PZ 0.00000 0.00000 0.07780 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.50378 0.00000
|
|
13 8PY 0.00000 -1.54107 0.00000 0.00000 3.56959
|
|
14 8PZ 0.00000 0.00000 1.21692 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.02925 0.00000
|
|
16 9PY 0.00000 -0.56879 0.00000 0.00000 1.06204
|
|
17 9PZ 0.00000 0.00000 0.18402 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.05629 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.28950 0.00000
|
|
20 10D-1 0.00000 0.09592 0.00000 0.00000 -0.01305
|
|
21 10D+2 0.00000 0.00000 0.03526 0.00000 0.00000
|
|
22 10D-2 -0.23763 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.74315 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.25348 0.00000
|
|
25 11D-1 0.00000 0.40748 0.00000 0.00000 -0.91199
|
|
26 11D+2 0.00000 0.00000 -0.81220 0.00000 0.00000
|
|
27 11D-2 -0.73629 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.91116 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.02349 0.00000
|
|
30 12D-1 0.00000 0.09715 0.00000 0.00000 -2.15474
|
|
31 12D+2 0.00000 0.00000 -0.76934 0.00000 0.00000
|
|
32 12D-2 -0.95862 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.11793 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.21646 0.00000
|
|
35 13F-1 0.00000 -0.25308 0.00000 0.00000 -0.22735
|
|
36 13F+2 0.00000 0.00000 -0.32242 0.00000 0.00000
|
|
37 13F-2 -0.37719 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.03523 0.00000
|
|
39 13F-3 0.00000 0.14497 0.00000 0.00000 0.03908
|
|
40 14F 0 0.00000 0.00000 0.51362 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.53484 0.00000
|
|
42 14F-1 0.00000 0.20056 0.00000 0.00000 1.16017
|
|
43 14F+2 0.00000 0.00000 0.66863 0.00000 0.00000
|
|
44 14F-2 1.10241 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.41926 0.00000
|
|
46 14F-3 0.00000 0.20650 0.00000 0.00000 -0.26556
|
|
47 15G 0 0.00000 0.00000 0.19257 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.81814 0.00000
|
|
49 15G-1 0.00000 0.25952 0.00000 0.00000 -0.10449
|
|
50 15G+2 0.00000 0.00000 -0.23603 0.00000 0.00000
|
|
51 15G-2 -0.04347 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.02465 0.00000
|
|
53 15G-3 0.00000 -0.51636 0.00000 0.00000 0.45427
|
|
54 15G+4 0.00000 0.00000 0.34564 0.00000 0.00000
|
|
55 15G-4 0.35399 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.24087 -0.09513 0.00000 0.46537
|
|
57 2S 0.00000 0.30501 -0.53661 0.00000 -2.39394
|
|
58 3S 0.00000 2.42208 0.57059 0.00000 -1.89545
|
|
59 4S 0.00000 0.27013 0.06160 0.00000 -0.22229
|
|
60 5PX -0.97485 0.00000 0.00000 0.12878 0.00000
|
|
61 5PY 0.00000 0.08761 0.53072 0.00000 -0.21547
|
|
62 5PZ 0.00000 -0.07116 0.58156 0.00000 -0.45271
|
|
63 6PX 1.60813 0.00000 0.00000 -0.22936 0.00000
|
|
64 6PY 0.00000 -0.54000 -0.64592 0.00000 1.20642
|
|
65 6PZ 0.00000 0.51676 -1.14536 0.00000 0.09670
|
|
66 7PX 0.20540 0.00000 0.00000 -0.15846 0.00000
|
|
67 7PY 0.00000 -1.28236 -0.62244 0.00000 0.31949
|
|
68 7PZ 0.00000 0.92858 -0.02685 0.00000 -0.48911
|
|
69 8D 0 0.00000 0.03727 0.13450 0.00000 -0.29045
|
|
70 8D+1 -0.04196 0.00000 0.00000 -0.02722 0.00000
|
|
71 8D-1 0.00000 0.53650 0.35289 0.00000 -0.00813
|
|
72 8D+2 0.00000 0.26102 0.25746 0.00000 0.52940
|
|
73 8D-2 -0.26396 0.00000 0.00000 -0.47467 0.00000
|
|
74 9D 0 0.00000 0.16567 -0.80565 0.00000 0.47426
|
|
75 9D+1 0.61227 0.00000 0.00000 -0.42832 0.00000
|
|
76 9D-1 0.00000 -0.94646 -0.15468 0.00000 0.07041
|
|
77 9D+2 0.00000 -0.79093 -0.48668 0.00000 -0.14613
|
|
78 9D-2 -0.41827 0.00000 0.00000 0.25157 0.00000
|
|
79 10F 0 0.00000 0.08296 -0.34183 0.00000 0.14747
|
|
80 10F+1 0.21488 0.00000 0.00000 -0.31038 0.00000
|
|
81 10F-1 0.00000 -0.14649 0.44246 0.00000 -0.16444
|
|
82 10F+2 0.00000 -0.33366 -0.06409 0.00000 0.10607
|
|
83 10F-2 -0.39248 0.00000 0.00000 0.33727 0.00000
|
|
84 10F+3 -0.14591 0.00000 0.00000 -0.26591 0.00000
|
|
85 10F-3 0.00000 0.40812 -0.05541 0.00000 -0.10794
|
|
86 3 H 1S 0.00000 0.24087 -0.09513 0.00000 -0.46537
|
|
87 2S 0.00000 -0.30501 -0.53661 0.00000 2.39394
|
|
88 3S 0.00000 -2.42208 0.57059 0.00000 1.89545
|
|
89 4S 0.00000 -0.27013 0.06160 0.00000 0.22229
|
|
90 5PX 0.97485 0.00000 0.00000 0.12878 0.00000
|
|
91 5PY 0.00000 0.08761 -0.53072 0.00000 -0.21547
|
|
92 5PZ 0.00000 0.07116 0.58156 0.00000 0.45271
|
|
93 6PX -1.60813 0.00000 0.00000 -0.22936 0.00000
|
|
94 6PY 0.00000 -0.54000 0.64592 0.00000 1.20642
|
|
95 6PZ 0.00000 -0.51676 -1.14536 0.00000 -0.09670
|
|
96 7PX -0.20540 0.00000 0.00000 -0.15846 0.00000
|
|
97 7PY 0.00000 -1.28236 0.62244 0.00000 0.31949
|
|
98 7PZ 0.00000 -0.92858 -0.02685 0.00000 0.48911
|
|
99 8D 0 0.00000 -0.03727 0.13450 0.00000 0.29045
|
|
100 8D+1 0.04196 0.00000 0.00000 -0.02722 0.00000
|
|
101 8D-1 0.00000 0.53650 -0.35289 0.00000 -0.00813
|
|
102 8D+2 0.00000 -0.26102 0.25746 0.00000 -0.52940
|
|
103 8D-2 -0.26396 0.00000 0.00000 0.47467 0.00000
|
|
104 9D 0 0.00000 -0.16567 -0.80565 0.00000 -0.47426
|
|
105 9D+1 -0.61227 0.00000 0.00000 -0.42832 0.00000
|
|
106 9D-1 0.00000 -0.94646 0.15468 0.00000 0.07041
|
|
107 9D+2 0.00000 0.79093 -0.48668 0.00000 0.14613
|
|
108 9D-2 -0.41827 0.00000 0.00000 -0.25157 0.00000
|
|
109 10F 0 0.00000 -0.08296 -0.34183 0.00000 -0.14747
|
|
110 10F+1 -0.21488 0.00000 0.00000 -0.31038 0.00000
|
|
111 10F-1 0.00000 -0.14649 -0.44246 0.00000 -0.16444
|
|
112 10F+2 0.00000 0.33366 -0.06409 0.00000 -0.10607
|
|
113 10F-2 -0.39248 0.00000 0.00000 -0.33727 0.00000
|
|
114 10F+3 0.14591 0.00000 0.00000 -0.26591 0.00000
|
|
115 10F-3 0.00000 0.40812 0.05541 0.00000 -0.10794
|
|
91 92 93 94 95
|
|
(B2)--V (A1)--V (B1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 8.73111 8.73888 8.73917 8.80147 8.95059
|
|
1 1 N 1S 0.00000 0.01720 0.00000 0.00000 -0.01124
|
|
2 2S 0.00000 -0.02340 0.00000 0.00000 0.06187
|
|
3 3S 0.00000 -0.27755 0.00000 0.00000 0.28675
|
|
4 4S 0.00000 1.20446 0.00000 0.00000 1.56234
|
|
5 5S 0.00000 1.03510 0.00000 0.00000 0.19848
|
|
6 6PX 0.00000 0.00000 0.79038 0.00000 0.00000
|
|
7 6PY 0.41785 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.59910 0.00000 0.00000 -0.11964
|
|
9 7PX 0.00000 0.00000 -1.00909 0.00000 0.00000
|
|
10 7PY -0.81708 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.92455 0.00000 0.00000 -0.22559
|
|
12 8PX 0.00000 0.00000 -1.05190 0.00000 0.00000
|
|
13 8PY 2.91429 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.47798 0.00000 0.00000 0.17428
|
|
15 9PX 0.00000 0.00000 -0.28638 0.00000 0.00000
|
|
16 9PY 0.37091 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.08048 0.00000 0.00000 0.15495
|
|
18 10D 0 0.00000 0.19893 0.00000 0.00000 -0.53145
|
|
19 10D+1 0.00000 0.00000 0.27561 0.00000 0.00000
|
|
20 10D-1 -0.09814 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.14997 0.00000 0.00000 0.04401
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.30386 0.00000
|
|
23 11D 0 0.00000 -0.50613 0.00000 0.00000 -0.01771
|
|
24 11D+1 0.00000 0.00000 0.40192 0.00000 0.00000
|
|
25 11D-1 0.31322 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.23322 0.00000 0.00000 -0.38252
|
|
27 11D-2 0.00000 0.00000 0.00000 0.56041 0.00000
|
|
28 12D 0 0.00000 -0.19824 0.00000 0.00000 -0.89503
|
|
29 12D+1 0.00000 0.00000 0.75482 0.00000 0.00000
|
|
30 12D-1 -0.40207 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.19574 0.00000 0.00000 -0.19324
|
|
32 12D-2 0.00000 0.00000 0.00000 0.21415 0.00000
|
|
33 13F 0 0.00000 0.07248 0.00000 0.00000 -0.54725
|
|
34 13F+1 0.00000 0.00000 0.19510 0.00000 0.00000
|
|
35 13F-1 0.41494 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.51423 0.00000 0.00000 0.48371
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.26101 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.67014 0.00000 0.00000
|
|
39 13F-3 -0.21985 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.04711 0.00000 0.00000 0.85840
|
|
41 14F+1 0.00000 0.00000 -0.34974 0.00000 0.00000
|
|
42 14F-1 -1.25453 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.40942 0.00000 0.00000 -0.21246
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.17153 0.00000
|
|
45 14F+3 0.00000 0.00000 0.97741 0.00000 0.00000
|
|
46 14F-3 -0.23844 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.11794 0.00000 0.00000 -0.30839
|
|
48 15G+1 0.00000 0.00000 -0.01000 0.00000 0.00000
|
|
49 15G-1 0.76244 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.02370 0.00000 0.00000 0.26966
|
|
51 15G-2 0.00000 0.00000 0.00000 0.31159 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.33895 0.00000 0.00000
|
|
53 15G-3 -0.13935 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.46361 0.00000 0.00000 -0.11822
|
|
55 15G-4 0.00000 0.00000 0.00000 0.70214 0.00000
|
|
56 2 H 1S 0.30931 0.18762 0.00000 0.00000 0.06513
|
|
57 2S -0.52103 0.07194 0.00000 0.00000 -0.03551
|
|
58 3S -1.01251 -1.01984 0.00000 0.00000 -0.70730
|
|
59 4S -0.12800 -0.08125 0.00000 0.00000 -0.00805
|
|
60 5PX 0.00000 0.00000 -0.55967 0.37189 0.00000
|
|
61 5PY 0.47880 -0.05095 0.00000 0.00000 0.13493
|
|
62 5PZ 0.47432 0.21977 0.00000 0.00000 0.42191
|
|
63 6PX 0.00000 0.00000 1.13489 -0.47233 0.00000
|
|
64 6PY -0.92543 0.03979 0.00000 0.00000 -0.24899
|
|
65 6PZ -1.14400 -0.21042 0.00000 0.00000 -0.89256
|
|
66 7PX 0.00000 0.00000 0.39745 -0.20271 0.00000
|
|
67 7PY 0.15366 0.24372 0.00000 0.00000 0.27073
|
|
68 7PZ -0.72719 -0.53955 0.00000 0.00000 -0.51657
|
|
69 8D 0 -0.09129 0.51285 0.00000 0.00000 -0.21705
|
|
70 8D+1 0.00000 0.00000 0.00241 0.54260 0.00000
|
|
71 8D-1 -0.31823 -0.18304 0.00000 0.00000 0.06386
|
|
72 8D+2 0.14259 0.16202 0.00000 0.00000 -0.34863
|
|
73 8D-2 0.00000 0.00000 0.01345 -0.14724 0.00000
|
|
74 9D 0 -0.79485 -0.53453 0.00000 0.00000 -0.12653
|
|
75 9D+1 0.00000 0.00000 0.50414 -0.43125 0.00000
|
|
76 9D-1 0.50135 0.24472 0.00000 0.00000 0.48853
|
|
77 9D+2 -0.75567 -0.21743 0.00000 0.00000 0.04683
|
|
78 9D-2 0.00000 0.00000 -0.60203 0.50036 0.00000
|
|
79 10F 0 0.00353 -0.10639 0.00000 0.00000 0.08474
|
|
80 10F+1 0.00000 0.00000 0.13500 0.21605 0.00000
|
|
81 10F-1 0.31777 0.24192 0.00000 0.00000 0.22008
|
|
82 10F+2 -0.05287 -0.16323 0.00000 0.00000 0.11951
|
|
83 10F-2 0.00000 0.00000 -0.30655 0.24949 0.00000
|
|
84 10F+3 0.00000 0.00000 -0.25355 0.32083 0.00000
|
|
85 10F-3 0.38599 0.15028 0.00000 0.00000 0.13030
|
|
86 3 H 1S -0.30931 0.18762 0.00000 0.00000 0.06513
|
|
87 2S 0.52103 0.07194 0.00000 0.00000 -0.03551
|
|
88 3S 1.01251 -1.01984 0.00000 0.00000 -0.70730
|
|
89 4S 0.12800 -0.08125 0.00000 0.00000 -0.00805
|
|
90 5PX 0.00000 0.00000 -0.55967 -0.37189 0.00000
|
|
91 5PY 0.47880 0.05095 0.00000 0.00000 -0.13493
|
|
92 5PZ -0.47432 0.21977 0.00000 0.00000 0.42191
|
|
93 6PX 0.00000 0.00000 1.13489 0.47233 0.00000
|
|
94 6PY -0.92543 -0.03979 0.00000 0.00000 0.24899
|
|
95 6PZ 1.14400 -0.21042 0.00000 0.00000 -0.89256
|
|
96 7PX 0.00000 0.00000 0.39745 0.20271 0.00000
|
|
97 7PY 0.15366 -0.24372 0.00000 0.00000 -0.27073
|
|
98 7PZ 0.72719 -0.53955 0.00000 0.00000 -0.51657
|
|
99 8D 0 0.09129 0.51285 0.00000 0.00000 -0.21705
|
|
100 8D+1 0.00000 0.00000 0.00241 -0.54260 0.00000
|
|
101 8D-1 -0.31823 0.18304 0.00000 0.00000 -0.06386
|
|
102 8D+2 -0.14259 0.16202 0.00000 0.00000 -0.34863
|
|
103 8D-2 0.00000 0.00000 -0.01345 -0.14724 0.00000
|
|
104 9D 0 0.79485 -0.53453 0.00000 0.00000 -0.12653
|
|
105 9D+1 0.00000 0.00000 0.50414 0.43125 0.00000
|
|
106 9D-1 0.50135 -0.24472 0.00000 0.00000 -0.48853
|
|
107 9D+2 0.75567 -0.21743 0.00000 0.00000 0.04683
|
|
108 9D-2 0.00000 0.00000 0.60203 0.50036 0.00000
|
|
109 10F 0 -0.00353 -0.10639 0.00000 0.00000 0.08474
|
|
110 10F+1 0.00000 0.00000 0.13500 -0.21605 0.00000
|
|
111 10F-1 0.31777 -0.24192 0.00000 0.00000 -0.22008
|
|
112 10F+2 0.05287 -0.16323 0.00000 0.00000 0.11951
|
|
113 10F-2 0.00000 0.00000 0.30655 0.24949 0.00000
|
|
114 10F+3 0.00000 0.00000 -0.25355 -0.32083 0.00000
|
|
115 10F-3 0.38599 -0.15028 0.00000 0.00000 -0.13030
|
|
96 97 98 99 100
|
|
(B2)--V (B1)--V (A1)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 8.98060 9.16227 9.29440 9.30699 9.33063
|
|
1 1 N 1S 0.00000 0.00000 0.00997 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00875 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.00374 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 4.57240 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.88151 0.00000 0.00000
|
|
6 6PX 0.00000 0.02562 0.00000 0.29828 0.00000
|
|
7 6PY 0.35199 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.04265 0.00000 0.00000
|
|
9 7PX 0.00000 -0.02608 0.00000 -0.58999 0.00000
|
|
10 7PY -0.24831 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.09462 0.00000 0.00000
|
|
12 8PX 0.00000 -0.46234 0.00000 -0.06781 0.00000
|
|
13 8PY -0.96424 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -2.43187 0.00000 0.00000
|
|
15 9PX 0.00000 -0.05900 0.00000 0.00050 0.00000
|
|
16 9PY -0.14714 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.48646 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.23041 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.09599 0.00000 -0.21428 0.00000
|
|
20 10D-1 0.13115 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.05586 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.33769
|
|
23 11D 0 0.00000 0.00000 0.09709 0.00000 0.00000
|
|
24 11D+1 0.00000 0.20223 0.00000 0.49812 0.00000
|
|
25 11D-1 -0.10972 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.49975 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.51143
|
|
28 12D 0 0.00000 0.00000 0.13263 0.00000 0.00000
|
|
29 12D+1 0.00000 0.32859 0.00000 -0.02791 0.00000
|
|
30 12D-1 0.28058 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.62305 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.15615
|
|
33 13F 0 0.00000 0.00000 0.53863 0.00000 0.00000
|
|
34 13F+1 0.00000 1.07735 0.00000 -0.28100 0.00000
|
|
35 13F-1 0.11141 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.49348 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.41455
|
|
38 13F+3 0.00000 0.44733 0.00000 0.43775 0.00000
|
|
39 13F-3 -0.99340 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.22270 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.70458 0.00000 -0.10015 0.00000
|
|
42 14F-1 0.45617 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.78131 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.48097
|
|
45 14F+3 0.00000 -0.15597 0.00000 -0.48509 0.00000
|
|
46 14F-3 1.05474 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.53548 0.00000 0.00000
|
|
48 15G+1 0.00000 0.08372 0.00000 0.35849 0.00000
|
|
49 15G-1 -0.33505 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.31470 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.92652
|
|
52 15G+3 0.00000 0.02479 0.00000 0.68891 0.00000
|
|
53 15G-3 -0.44706 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.39447 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.13774
|
|
56 2 H 1S -0.00551 0.00000 0.32397 0.00000 0.00000
|
|
57 2S 0.71062 0.00000 -1.55313 0.00000 0.00000
|
|
58 3S -0.54916 0.00000 -1.99463 0.00000 0.00000
|
|
59 4S 0.02304 0.00000 -0.09848 0.00000 0.00000
|
|
60 5PX 0.00000 -0.17218 0.00000 -0.41002 -0.24826
|
|
61 5PY -0.41658 0.00000 -0.13490 0.00000 0.00000
|
|
62 5PZ -0.14413 0.00000 0.22211 0.00000 0.00000
|
|
63 6PX 0.00000 0.29355 0.00000 0.22687 0.01940
|
|
64 6PY 0.58621 0.00000 0.94193 0.00000 0.00000
|
|
65 6PZ 0.67665 0.00000 -0.82962 0.00000 0.00000
|
|
66 7PX 0.00000 0.14851 0.00000 0.02077 0.01388
|
|
67 7PY 0.56034 0.00000 0.63372 0.00000 0.00000
|
|
68 7PZ 0.05000 0.00000 -0.46781 0.00000 0.00000
|
|
69 8D 0 0.00804 0.00000 0.17805 0.00000 0.00000
|
|
70 8D+1 0.00000 0.09055 0.00000 -0.42486 0.00081
|
|
71 8D-1 -0.00393 0.00000 0.14159 0.00000 0.00000
|
|
72 8D+2 -0.16515 0.00000 -0.28724 0.00000 0.00000
|
|
73 8D-2 0.00000 0.20198 0.00000 0.22956 0.51501
|
|
74 9D 0 0.64648 0.00000 -0.05793 0.00000 0.00000
|
|
75 9D+1 0.00000 -0.05538 0.00000 0.18865 0.20763
|
|
76 9D-1 -0.00073 0.00000 0.39022 0.00000 0.00000
|
|
77 9D+2 0.49109 0.00000 0.29129 0.00000 0.00000
|
|
78 9D-2 0.00000 -0.38734 0.00000 -0.38024 -0.21461
|
|
79 10F 0 0.11681 0.00000 0.26066 0.00000 0.00000
|
|
80 10F+1 0.00000 0.04232 0.00000 -0.11027 0.39297
|
|
81 10F-1 -0.21514 0.00000 0.19919 0.00000 0.00000
|
|
82 10F+2 -0.02851 0.00000 0.01820 0.00000 0.00000
|
|
83 10F-2 0.00000 -0.06582 0.00000 -0.18347 -0.18135
|
|
84 10F+3 0.00000 -0.05602 0.00000 -0.38418 0.03727
|
|
85 10F-3 -0.15151 0.00000 0.20611 0.00000 0.00000
|
|
86 3 H 1S 0.00551 0.00000 0.32397 0.00000 0.00000
|
|
87 2S -0.71062 0.00000 -1.55313 0.00000 0.00000
|
|
88 3S 0.54916 0.00000 -1.99463 0.00000 0.00000
|
|
89 4S -0.02304 0.00000 -0.09848 0.00000 0.00000
|
|
90 5PX 0.00000 -0.17218 0.00000 -0.41002 0.24826
|
|
91 5PY -0.41658 0.00000 0.13490 0.00000 0.00000
|
|
92 5PZ 0.14413 0.00000 0.22211 0.00000 0.00000
|
|
93 6PX 0.00000 0.29355 0.00000 0.22687 -0.01940
|
|
94 6PY 0.58621 0.00000 -0.94193 0.00000 0.00000
|
|
95 6PZ -0.67665 0.00000 -0.82962 0.00000 0.00000
|
|
96 7PX 0.00000 0.14851 0.00000 0.02077 -0.01388
|
|
97 7PY 0.56034 0.00000 -0.63372 0.00000 0.00000
|
|
98 7PZ -0.05000 0.00000 -0.46781 0.00000 0.00000
|
|
99 8D 0 -0.00804 0.00000 0.17805 0.00000 0.00000
|
|
100 8D+1 0.00000 0.09055 0.00000 -0.42486 -0.00081
|
|
101 8D-1 -0.00393 0.00000 -0.14159 0.00000 0.00000
|
|
102 8D+2 0.16515 0.00000 -0.28724 0.00000 0.00000
|
|
103 8D-2 0.00000 -0.20198 0.00000 -0.22956 0.51501
|
|
104 9D 0 -0.64648 0.00000 -0.05793 0.00000 0.00000
|
|
105 9D+1 0.00000 -0.05538 0.00000 0.18865 -0.20763
|
|
106 9D-1 -0.00073 0.00000 -0.39022 0.00000 0.00000
|
|
107 9D+2 -0.49109 0.00000 0.29129 0.00000 0.00000
|
|
108 9D-2 0.00000 0.38734 0.00000 0.38024 -0.21461
|
|
109 10F 0 -0.11681 0.00000 0.26066 0.00000 0.00000
|
|
110 10F+1 0.00000 0.04232 0.00000 -0.11027 -0.39297
|
|
111 10F-1 -0.21514 0.00000 -0.19919 0.00000 0.00000
|
|
112 10F+2 0.02851 0.00000 0.01820 0.00000 0.00000
|
|
113 10F-2 0.00000 0.06582 0.00000 0.18347 -0.18135
|
|
114 10F+3 0.00000 -0.05602 0.00000 -0.38418 -0.03727
|
|
115 10F-3 -0.15151 0.00000 -0.20611 0.00000 0.00000
|
|
101 102 103 104 105
|
|
(B2)--V (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 9.81846 9.82860 9.90003 10.01459 10.26931
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.01318 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.03425 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.30540 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.15358 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.14865 0.00000
|
|
6 6PX 0.00000 0.25655 0.00000 0.00000 0.00000
|
|
7 6PY -0.10899 0.00000 0.00000 0.00000 -0.06179
|
|
8 6PZ 0.00000 0.00000 0.00000 0.52538 0.00000
|
|
9 7PX 0.00000 -0.48025 0.00000 0.00000 0.00000
|
|
10 7PY -0.07962 0.00000 0.00000 0.00000 0.42824
|
|
11 7PZ 0.00000 0.00000 0.00000 -1.12185 0.00000
|
|
12 8PX 0.00000 0.91165 0.00000 0.00000 0.00000
|
|
13 8PY -2.58329 0.00000 0.00000 0.00000 3.50241
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.40128 0.00000
|
|
15 9PX 0.00000 -0.00646 0.00000 0.00000 0.00000
|
|
16 9PY -0.50860 0.00000 0.00000 0.00000 0.76280
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.23583 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.75557 0.00000
|
|
19 10D+1 0.00000 1.10787 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.38778 0.00000 0.00000 0.00000 0.41115
|
|
21 10D+2 0.00000 0.00000 0.00000 0.23036 0.00000
|
|
22 10D-2 0.00000 0.00000 1.01498 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.53283 0.00000
|
|
24 11D+1 0.00000 -0.98997 0.00000 0.00000 0.00000
|
|
25 11D-1 1.06119 0.00000 0.00000 0.00000 -1.05075
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.47629 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.88636 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.66454 0.00000
|
|
29 12D+1 0.00000 -0.14067 0.00000 0.00000 0.00000
|
|
30 12D-1 0.55190 0.00000 0.00000 0.00000 -1.27703
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.68891 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.33825 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.74095 0.00000
|
|
34 13F+1 0.00000 -0.19818 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.39422 0.00000 0.00000 0.00000 -0.71595
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.17177 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.84557 0.00000 0.00000
|
|
38 13F+3 0.00000 0.60216 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.42836 0.00000 0.00000 0.00000 -0.00328
|
|
40 14F 0 0.00000 0.00000 0.00000 1.06905 0.00000
|
|
41 14F+1 0.00000 0.38406 0.00000 0.00000 0.00000
|
|
42 14F-1 0.14949 0.00000 0.00000 0.00000 0.78540
|
|
43 14F+2 0.00000 0.00000 0.00000 0.49197 0.00000
|
|
44 14F-2 0.00000 0.00000 0.82632 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.40929 0.00000 0.00000 0.00000
|
|
46 14F-3 0.20759 0.00000 0.00000 0.00000 0.02058
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.43861 0.00000
|
|
48 15G+1 0.00000 -0.20372 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.46646 0.00000 0.00000 0.00000 -0.35344
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.15392 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.07640 0.00000 0.00000
|
|
52 15G+3 0.00000 0.07301 0.00000 0.00000 0.00000
|
|
53 15G-3 0.19619 0.00000 0.00000 0.00000 -0.37250
|
|
54 15G+4 0.00000 0.00000 0.00000 -0.17938 0.00000
|
|
55 15G-4 0.00000 0.00000 0.18600 0.00000 0.00000
|
|
56 2 H 1S -0.47672 0.00000 0.00000 0.08905 0.64009
|
|
57 2S 0.84644 0.00000 0.00000 -0.82471 -1.75712
|
|
58 3S 2.78882 0.00000 0.00000 -1.42780 -2.61641
|
|
59 4S 0.04188 0.00000 0.00000 -0.06424 -0.06522
|
|
60 5PX 0.00000 0.12438 -0.07971 0.00000 0.00000
|
|
61 5PY 0.75069 0.00000 0.00000 0.02790 -0.33692
|
|
62 5PZ -0.10934 0.00000 0.00000 0.25481 0.63719
|
|
63 6PX 0.00000 -0.41176 0.46733 0.00000 0.00000
|
|
64 6PY -1.27251 0.00000 0.00000 0.26661 1.28429
|
|
65 6PZ 0.72507 0.00000 0.00000 -0.99504 -1.05366
|
|
66 7PX 0.00000 -0.17307 0.22269 0.00000 0.00000
|
|
67 7PY -1.16434 0.00000 0.00000 0.32484 0.72179
|
|
68 7PZ 0.62920 0.00000 0.00000 -0.65709 -0.75590
|
|
69 8D 0 0.17397 0.00000 0.00000 0.24321 0.23154
|
|
70 8D+1 0.00000 0.15521 -0.06883 0.00000 0.00000
|
|
71 8D-1 -0.05921 0.00000 0.00000 0.03125 -0.25789
|
|
72 8D+2 0.44236 0.00000 0.00000 -0.03775 0.10064
|
|
73 8D-2 0.00000 -0.07349 0.09636 0.00000 0.00000
|
|
74 9D 0 -0.27834 0.00000 0.00000 -0.28609 -0.21750
|
|
75 9D+1 0.00000 -0.17045 0.26831 0.00000 0.00000
|
|
76 9D-1 -0.42020 0.00000 0.00000 0.57443 0.77124
|
|
77 9D+2 -0.78493 0.00000 0.00000 -0.02846 0.07790
|
|
78 9D-2 0.00000 0.33172 -0.28112 0.00000 0.00000
|
|
79 10F 0 -0.25188 0.00000 0.00000 0.35339 -0.00457
|
|
80 10F+1 0.00000 0.15203 0.00829 0.00000 0.00000
|
|
81 10F-1 0.22164 0.00000 0.00000 -0.03004 0.25767
|
|
82 10F+2 -0.02866 0.00000 0.00000 0.13704 0.09470
|
|
83 10F-2 0.00000 -0.16243 0.08389 0.00000 0.00000
|
|
84 10F+3 0.00000 0.08243 0.14763 0.00000 0.00000
|
|
85 10F-3 0.14488 0.00000 0.00000 0.01194 0.20071
|
|
86 3 H 1S 0.47672 0.00000 0.00000 0.08905 -0.64009
|
|
87 2S -0.84644 0.00000 0.00000 -0.82471 1.75712
|
|
88 3S -2.78882 0.00000 0.00000 -1.42780 2.61641
|
|
89 4S -0.04188 0.00000 0.00000 -0.06424 0.06522
|
|
90 5PX 0.00000 0.12438 0.07971 0.00000 0.00000
|
|
91 5PY 0.75069 0.00000 0.00000 -0.02790 -0.33692
|
|
92 5PZ 0.10934 0.00000 0.00000 0.25481 -0.63719
|
|
93 6PX 0.00000 -0.41176 -0.46733 0.00000 0.00000
|
|
94 6PY -1.27251 0.00000 0.00000 -0.26661 1.28429
|
|
95 6PZ -0.72507 0.00000 0.00000 -0.99504 1.05366
|
|
96 7PX 0.00000 -0.17307 -0.22269 0.00000 0.00000
|
|
97 7PY -1.16434 0.00000 0.00000 -0.32484 0.72179
|
|
98 7PZ -0.62920 0.00000 0.00000 -0.65709 0.75590
|
|
99 8D 0 -0.17397 0.00000 0.00000 0.24321 -0.23154
|
|
100 8D+1 0.00000 0.15521 0.06883 0.00000 0.00000
|
|
101 8D-1 -0.05921 0.00000 0.00000 -0.03125 -0.25789
|
|
102 8D+2 -0.44236 0.00000 0.00000 -0.03775 -0.10064
|
|
103 8D-2 0.00000 0.07349 0.09636 0.00000 0.00000
|
|
104 9D 0 0.27834 0.00000 0.00000 -0.28609 0.21750
|
|
105 9D+1 0.00000 -0.17045 -0.26831 0.00000 0.00000
|
|
106 9D-1 -0.42020 0.00000 0.00000 -0.57443 0.77124
|
|
107 9D+2 0.78493 0.00000 0.00000 -0.02846 -0.07790
|
|
108 9D-2 0.00000 -0.33172 -0.28112 0.00000 0.00000
|
|
109 10F 0 0.25188 0.00000 0.00000 0.35339 0.00457
|
|
110 10F+1 0.00000 0.15203 -0.00829 0.00000 0.00000
|
|
111 10F-1 0.22164 0.00000 0.00000 0.03004 0.25767
|
|
112 10F+2 0.02866 0.00000 0.00000 0.13704 -0.09470
|
|
113 10F-2 0.00000 0.16243 0.08389 0.00000 0.00000
|
|
114 10F+3 0.00000 0.08243 -0.14763 0.00000 0.00000
|
|
115 10F-3 0.14488 0.00000 0.00000 -0.01194 0.20071
|
|
106 107 108 109 110
|
|
(A1)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 10.44725 11.45513 11.76152 11.91971 11.97621
|
|
1 1 N 1S 0.06399 -0.11564 0.00000 0.00000 -0.06181
|
|
2 2S -0.05707 0.17462 0.00000 0.00000 0.06252
|
|
3 3S -1.62361 1.57062 0.00000 0.00000 0.46111
|
|
4 4S 5.69431 1.69498 0.00000 0.00000 1.44578
|
|
5 5S 2.21523 0.61462 0.00000 0.00000 0.76800
|
|
6 6PX 0.00000 0.00000 -0.57583 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.24305 0.00000
|
|
8 6PZ -0.05915 0.01566 0.00000 0.00000 0.49308
|
|
9 7PX 0.00000 0.00000 0.82914 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.36528 0.00000
|
|
11 7PZ 0.21703 -1.03610 0.00000 0.00000 -1.12858
|
|
12 8PX 0.00000 0.00000 2.01729 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 3.37488 0.00000
|
|
14 8PZ -3.17307 0.75276 0.00000 0.00000 -1.98209
|
|
15 9PX 0.00000 0.00000 -0.01387 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.35903 0.00000
|
|
17 9PZ -0.51512 -0.30468 0.00000 0.00000 -0.32531
|
|
18 10D 0 -0.33955 0.63995 0.00000 0.00000 -0.90933
|
|
19 10D+1 0.00000 0.00000 0.81427 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.47559 0.00000
|
|
21 10D+2 0.90570 -0.50783 0.00000 0.00000 -0.81921
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.47164 -1.19226 0.00000 0.00000 2.31220
|
|
24 11D+1 0.00000 0.00000 -1.91064 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.30326 0.00000
|
|
26 11D+2 -1.18544 -0.19898 0.00000 0.00000 1.34221
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.23496 -0.26624 0.00000 0.00000 0.87680
|
|
29 12D+1 0.00000 0.00000 -0.50065 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.72837 0.00000
|
|
31 12D+2 -0.55220 -0.05567 0.00000 0.00000 0.36710
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.19387 0.27552 0.00000 0.00000 -0.26048
|
|
34 13F+1 0.00000 0.00000 0.23752 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.73562 0.00000
|
|
36 13F+2 -0.40910 0.20540 0.00000 0.00000 0.05334
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.56994 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.31329 0.00000
|
|
40 14F 0 -0.02601 -0.02599 0.00000 0.00000 -0.93265
|
|
41 14F+1 0.00000 0.00000 0.38051 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.81249 0.00000
|
|
43 14F+2 0.59982 -0.60085 0.00000 0.00000 -0.40020
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.90191 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.88000 0.00000
|
|
47 15G 0 0.39986 0.42793 0.00000 0.00000 0.10877
|
|
48 15G+1 0.00000 0.00000 0.04699 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 1.15120 0.00000
|
|
50 15G+2 0.20023 0.74568 0.00000 0.00000 -0.30660
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 1.01974 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.59521 0.00000
|
|
54 15G+4 0.18109 -0.01556 0.00000 0.00000 -0.34231
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.56474 0.55340 0.00000 -0.00742 0.35565
|
|
57 2S -1.69729 0.27970 0.00000 -1.03516 -0.19042
|
|
58 3S -2.50141 -1.60075 0.00000 -0.91455 -1.11113
|
|
59 4S -0.09478 0.04512 0.00000 -0.05837 -0.00021
|
|
60 5PX 0.00000 0.00000 0.34614 0.00000 0.00000
|
|
61 5PY -0.49690 -0.66325 0.00000 0.45064 -0.58967
|
|
62 5PZ 0.28049 0.76959 0.00000 -0.06835 -0.04916
|
|
63 6PX 0.00000 0.00000 -1.54288 0.00000 0.00000
|
|
64 6PY 1.31899 0.53901 0.00000 -0.83396 1.55569
|
|
65 6PZ -0.86401 -1.30291 0.00000 -1.13388 0.74709
|
|
66 7PX 0.00000 0.00000 -0.35792 0.00000 0.00000
|
|
67 7PY 0.78803 0.48099 0.00000 0.03705 0.60190
|
|
68 7PZ -0.57310 -0.55857 0.00000 -0.46865 0.05617
|
|
69 8D 0 -0.06360 -0.27351 0.00000 -0.61823 0.39857
|
|
70 8D+1 0.00000 0.00000 -0.43124 0.00000 0.00000
|
|
71 8D-1 -0.31323 0.01737 0.00000 0.19097 -0.08534
|
|
72 8D+2 -0.01703 -0.13546 0.00000 -0.28015 0.34272
|
|
73 8D-2 0.00000 0.00000 0.50160 0.00000 0.00000
|
|
74 9D 0 -0.03068 -0.42165 0.00000 -0.74178 0.79842
|
|
75 9D+1 0.00000 0.00000 -0.61792 0.00000 0.00000
|
|
76 9D-1 0.41828 0.83625 0.00000 -0.01938 0.09818
|
|
77 9D+2 0.37322 0.25966 0.00000 -0.56120 0.71042
|
|
78 9D-2 0.00000 0.00000 0.77963 0.00000 0.00000
|
|
79 10F 0 -0.23229 -0.07029 0.00000 -0.41824 0.34259
|
|
80 10F+1 0.00000 0.00000 -0.20996 0.00000 0.00000
|
|
81 10F-1 -0.12701 0.44406 0.00000 0.48651 -0.47838
|
|
82 10F+2 -0.10125 0.27791 0.00000 -0.24684 0.23463
|
|
83 10F-2 0.00000 0.00000 0.60409 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.46702 0.00000 0.00000
|
|
85 10F-3 -0.14006 -0.04640 0.00000 0.32782 -0.38144
|
|
86 3 H 1S 0.56474 0.55340 0.00000 0.00742 0.35565
|
|
87 2S -1.69729 0.27970 0.00000 1.03516 -0.19042
|
|
88 3S -2.50141 -1.60075 0.00000 0.91455 -1.11113
|
|
89 4S -0.09478 0.04512 0.00000 0.05837 -0.00021
|
|
90 5PX 0.00000 0.00000 0.34614 0.00000 0.00000
|
|
91 5PY 0.49690 0.66325 0.00000 0.45064 0.58967
|
|
92 5PZ 0.28049 0.76959 0.00000 0.06835 -0.04916
|
|
93 6PX 0.00000 0.00000 -1.54288 0.00000 0.00000
|
|
94 6PY -1.31899 -0.53901 0.00000 -0.83396 -1.55569
|
|
95 6PZ -0.86401 -1.30291 0.00000 1.13388 0.74709
|
|
96 7PX 0.00000 0.00000 -0.35792 0.00000 0.00000
|
|
97 7PY -0.78803 -0.48099 0.00000 0.03705 -0.60190
|
|
98 7PZ -0.57310 -0.55857 0.00000 0.46865 0.05617
|
|
99 8D 0 -0.06360 -0.27351 0.00000 0.61823 0.39857
|
|
100 8D+1 0.00000 0.00000 -0.43124 0.00000 0.00000
|
|
101 8D-1 0.31323 -0.01737 0.00000 0.19097 0.08534
|
|
102 8D+2 -0.01703 -0.13546 0.00000 0.28015 0.34272
|
|
103 8D-2 0.00000 0.00000 -0.50160 0.00000 0.00000
|
|
104 9D 0 -0.03068 -0.42165 0.00000 0.74178 0.79842
|
|
105 9D+1 0.00000 0.00000 -0.61792 0.00000 0.00000
|
|
106 9D-1 -0.41828 -0.83625 0.00000 -0.01938 -0.09818
|
|
107 9D+2 0.37322 0.25966 0.00000 0.56120 0.71042
|
|
108 9D-2 0.00000 0.00000 -0.77963 0.00000 0.00000
|
|
109 10F 0 -0.23229 -0.07029 0.00000 0.41824 0.34259
|
|
110 10F+1 0.00000 0.00000 -0.20996 0.00000 0.00000
|
|
111 10F-1 0.12701 -0.44406 0.00000 0.48651 0.47838
|
|
112 10F+2 -0.10125 0.27791 0.00000 0.24684 0.23463
|
|
113 10F-2 0.00000 0.00000 -0.60409 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.46702 0.00000 0.00000
|
|
115 10F-3 0.14006 0.04640 0.00000 0.32782 0.38144
|
|
111 112 113 114 115
|
|
(A2)--V (B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 11.98474 12.44885 13.54107 14.40401 33.12944
|
|
1 1 N 1S 0.00000 0.00000 -0.12985 0.00000 2.21663
|
|
2 2S 0.00000 0.00000 -0.15199 0.00000 3.28885
|
|
3 3S 0.00000 0.00000 -3.75076 0.00000 3.74543
|
|
4 4S 0.00000 0.00000 14.01880 0.00000 -2.34155
|
|
5 5S 0.00000 0.00000 4.44474 0.00000 -0.80911
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.41298 0.00000 -1.17039 0.00000
|
|
8 6PZ 0.00000 0.00000 0.83037 0.00000 0.21570
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -1.98091 0.00000 2.69452 0.00000
|
|
11 7PZ 0.00000 0.00000 -1.37087 0.00000 -1.09087
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 2.55805 0.00000 6.17209 0.00000
|
|
14 8PZ 0.00000 0.00000 -6.66484 0.00000 1.34039
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.49616 0.00000 0.92554 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.19359 0.00000 0.30967
|
|
18 10D 0 0.00000 0.00000 -0.03865 0.00000 0.05199
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 1.38280 0.00000 0.63960 0.00000
|
|
21 10D+2 0.00000 0.00000 0.75042 0.00000 -0.12779
|
|
22 10D-2 -0.99319 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.25623 0.00000 -0.08645
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -1.55984 0.00000 -3.96544 0.00000
|
|
26 11D+2 0.00000 0.00000 -2.84587 0.00000 -0.13675
|
|
27 11D-2 2.39242 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.28067 0.00000 -0.20778
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -1.54774 0.00000 -1.81046 0.00000
|
|
31 12D+2 0.00000 0.00000 -1.75480 0.00000 0.54203
|
|
32 12D-2 0.65248 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.38778 0.00000 0.09646
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 13F-1 0.00000 0.12522 0.00000 0.63679 0.00000
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|
36 13F+2 0.00000 0.00000 0.79419 0.00000 0.23538
|
|
37 13F-2 -0.73136 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 0.23244 0.00000 -0.44264 0.00000
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|
40 14F 0 0.00000 0.00000 0.79592 0.00000 -0.10413
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|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 14F-1 0.00000 1.37212 0.00000 0.92125 0.00000
|
|
43 14F+2 0.00000 0.00000 1.72258 0.00000 -0.41306
|
|
44 14F-2 -1.26104 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 14F-3 0.00000 -0.22541 0.00000 -0.47646 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.44722 0.00000 0.02241
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|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.50693 0.00000 -0.07117 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.60178 0.00000 0.05827
|
|
51 15G-2 0.69547 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.26004 0.00000 0.48120 0.00000
|
|
54 15G+4 0.00000 0.00000 0.32305 0.00000 -0.00968
|
|
55 15G-4 -0.59198 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.14820 1.03088 1.08817 0.11953
|
|
57 2S 0.00000 -1.64442 -5.20378 -4.37488 0.41760
|
|
58 3S 0.00000 -0.69521 -5.10751 -4.10549 0.61567
|
|
59 4S 0.00000 -0.14050 -0.17157 -0.02659 0.04073
|
|
60 5PX 0.33740 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.51378 0.11065 -0.05932 -0.12656
|
|
62 5PZ 0.00000 -0.51252 -0.07440 0.02395 0.15133
|
|
63 6PX -1.58918 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.30942 2.74678 2.87159 0.15325
|
|
65 6PZ 0.00000 0.68116 -2.40717 -2.07137 -0.26438
|
|
66 7PX -0.36606 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.13130 1.48708 1.30635 -0.12061
|
|
68 7PZ 0.00000 -0.01766 -1.21813 -1.01754 0.04809
|
|
69 8D 0 0.00000 0.27583 -0.13024 -0.02563 -0.01987
|
|
70 8D+1 -0.40071 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.07458 0.80693 0.78549 0.09454
|
|
72 8D+2 0.00000 0.22886 0.43991 0.55013 0.05577
|
|
73 8D-2 0.53744 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.43868 -0.15905 0.00832 -0.09321
|
|
75 9D+1 -0.66164 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 -0.51213 0.68829 0.90347 0.39786
|
|
77 9D+2 0.00000 -0.18099 0.39409 0.60623 0.16838
|
|
78 9D-2 0.79539 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00239 0.05482 0.20411 0.09360
|
|
80 10F+1 -0.17400 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.49595 0.18715 0.16503 0.18494
|
|
82 10F+2 0.00000 -0.27946 0.16096 0.39972 0.25367
|
|
83 10F-2 0.63722 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.46928 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.08636 -0.06931 -0.20999 -0.11106
|
|
86 3 H 1S 0.00000 0.14820 1.03088 -1.08817 0.11953
|
|
87 2S 0.00000 1.64442 -5.20378 4.37488 0.41760
|
|
88 3S 0.00000 0.69521 -5.10751 4.10549 0.61567
|
|
89 4S 0.00000 0.14050 -0.17157 0.02659 0.04073
|
|
90 5PX -0.33740 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.51378 -0.11065 -0.05932 0.12656
|
|
92 5PZ 0.00000 0.51252 -0.07440 -0.02395 0.15133
|
|
93 6PX 1.58918 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.30942 -2.74678 2.87159 -0.15325
|
|
95 6PZ 0.00000 -0.68116 -2.40717 2.07137 -0.26438
|
|
96 7PX 0.36606 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.13130 -1.48708 1.30635 0.12061
|
|
98 7PZ 0.00000 0.01766 -1.21813 1.01754 0.04809
|
|
99 8D 0 0.00000 -0.27583 -0.13024 0.02563 -0.01987
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|
100 8D+1 0.40071 0.00000 0.00000 0.00000 0.00000
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|
101 8D-1 0.00000 -0.07458 -0.80693 0.78549 -0.09454
|
|
102 8D+2 0.00000 -0.22886 0.43991 -0.55013 0.05577
|
|
103 8D-2 0.53744 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 -0.43868 -0.15905 -0.00832 -0.09321
|
|
105 9D+1 0.66164 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 -0.51213 -0.68829 0.90347 -0.39786
|
|
107 9D+2 0.00000 0.18099 0.39409 -0.60623 0.16838
|
|
108 9D-2 0.79539 0.00000 0.00000 0.00000 0.00000
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|
109 10F 0 0.00000 -0.00239 0.05482 -0.20411 0.09360
|
|
110 10F+1 0.17400 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 -0.49595 -0.18715 0.16503 -0.18494
|
|
112 10F+2 0.00000 0.27946 0.16096 -0.39972 0.25367
|
|
113 10F-2 0.63722 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 -0.46928 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.08636 0.06931 -0.20999 0.11106
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.38030
|
|
2 2S -0.28669 0.23140
|
|
3 3S -0.02108 0.04734 0.06593
|
|
4 4S -0.06814 0.11419 0.13329 0.27166
|
|
5 5S -0.03180 0.05523 0.06698 0.13947 0.09232
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00481 0.00743 0.00886 0.02099 0.03018
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00606 0.01145 0.01595 0.03800 0.05692
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00799 0.01518 0.02108 0.04976 0.07197
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.01009 0.01814 0.02340 0.05206 0.05657
|
|
18 10D 0 0.00000 -0.00001 -0.00005 -0.00015 -0.00047
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|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00014 -0.00024 -0.00027 -0.00051 0.00009
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|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00020 -0.00032 -0.00041 -0.00105 -0.00195
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00069 -0.00115 -0.00130 -0.00248 -0.00014
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|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00046 -0.00081 -0.00110 -0.00270 -0.00445
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|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00065 -0.00085 -0.00072 -0.00126 0.00079
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 13F 0 -0.00002 0.00006 0.00009 0.00016 -0.00006
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 13F+2 -0.00008 0.00018 0.00023 0.00044 0.00003
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 14F 0 -0.00013 0.00017 0.00014 0.00028 0.00005
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|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 14F+2 -0.00038 0.00056 0.00057 0.00111 0.00021
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00003 -0.00004 -0.00003 -0.00006 0.00002
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00004 -0.00005 -0.00005 -0.00009 0.00004
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00001 0.00002 0.00003 0.00005 0.00001
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00294 0.00495 0.00555 0.01037 -0.00098
|
|
57 2S -0.00671 0.01162 0.01327 0.02457 -0.00385
|
|
58 3S -0.00333 0.00620 0.00700 0.01114 -0.01497
|
|
59 4S 0.00067 -0.00130 -0.00184 -0.00434 -0.00631
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00040 -0.00066 -0.00072 -0.00137 0.00001
|
|
62 5PZ -0.00042 0.00071 0.00082 0.00167 0.00079
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00053 -0.00111 -0.00142 -0.00259 0.00055
|
|
65 6PZ -0.00073 0.00145 0.00187 0.00374 0.00151
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00019 -0.00054 -0.00075 -0.00122 0.00136
|
|
68 7PZ -0.00079 0.00165 0.00226 0.00477 0.00369
|
|
69 8D 0 -0.00004 0.00007 0.00009 0.00019 0.00021
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00013 -0.00025 -0.00031 -0.00060 -0.00017
|
|
72 8D+2 0.00006 -0.00012 -0.00015 -0.00028 0.00005
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 9D 0 -0.00009 0.00017 0.00023 0.00052 0.00054
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00009 -0.00026 -0.00037 -0.00072 -0.00013
|
|
77 9D+2 0.00001 -0.00006 -0.00010 -0.00014 0.00029
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 -0.00002 0.00001 -0.00001 0.00000 0.00007
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00003 -0.00005 -0.00007 -0.00014 -0.00013
|
|
82 10F+2 -0.00001 -0.00002 -0.00005 -0.00010 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00001 0.00003 0.00006 -0.00003
|
|
86 3 H 1S -0.00294 0.00495 0.00555 0.01037 -0.00098
|
|
87 2S -0.00671 0.01162 0.01327 0.02457 -0.00385
|
|
88 3S -0.00333 0.00620 0.00700 0.01114 -0.01497
|
|
89 4S 0.00067 -0.00130 -0.00184 -0.00434 -0.00631
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY -0.00040 0.00066 0.00072 0.00137 -0.00001
|
|
92 5PZ -0.00042 0.00071 0.00082 0.00167 0.00079
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY -0.00053 0.00111 0.00142 0.00259 -0.00055
|
|
95 6PZ -0.00073 0.00145 0.00187 0.00374 0.00151
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY -0.00019 0.00054 0.00075 0.00122 -0.00136
|
|
98 7PZ -0.00079 0.00165 0.00226 0.00477 0.00369
|
|
99 8D 0 -0.00004 0.00007 0.00009 0.00019 0.00021
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 -0.00013 0.00025 0.00031 0.00060 0.00017
|
|
102 8D+2 0.00006 -0.00012 -0.00015 -0.00028 0.00005
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 -0.00009 0.00017 0.00023 0.00052 0.00054
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 -0.00009 0.00026 0.00037 0.00072 0.00013
|
|
107 9D+2 0.00001 -0.00006 -0.00010 -0.00014 0.00029
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 -0.00002 0.00001 -0.00001 0.00000 0.00007
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 -0.00003 0.00005 0.00007 0.00014 0.00013
|
|
112 10F+2 -0.00001 -0.00002 -0.00005 -0.00010 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 -0.00001 -0.00003 -0.00006 0.00003
|
|
6 7 8 9 10
|
|
6 6PX 0.02799
|
|
7 6PY 0.00000 0.01527
|
|
8 6PZ 0.00000 0.00000 0.01981
|
|
9 7PX 0.05430 0.00000 0.00000 0.10533
|
|
10 7PY 0.00000 0.02935 0.00000 0.00000 0.05642
|
|
11 7PZ 0.00000 0.00000 0.03799 0.00000 0.00000
|
|
12 8PX 0.07218 0.00000 0.00000 0.14003 0.00000
|
|
13 8PY 0.00000 0.03439 0.00000 0.00000 0.06612
|
|
14 8PZ 0.00000 0.00000 0.04734 0.00000 0.00000
|
|
15 9PX 0.04673 0.00000 0.00000 0.09066 0.00000
|
|
16 9PY 0.00000 0.01326 0.00000 0.00000 0.02550
|
|
17 9PZ 0.00000 0.00000 0.03199 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
19 10D+1 -0.00044 0.00000 0.00000 -0.00085 0.00000
|
|
20 10D-1 0.00000 -0.00079 0.00000 0.00000 -0.00152
|
|
21 10D+2 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00140 0.00000 0.00000
|
|
24 11D+1 -0.00168 0.00000 0.00000 -0.00325 0.00000
|
|
25 11D-1 0.00000 -0.00276 0.00000 0.00000 -0.00530
|
|
26 11D+2 0.00000 0.00000 0.00087 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00308 0.00000 0.00000
|
|
29 12D+1 -0.00413 0.00000 0.00000 -0.00801 0.00000
|
|
30 12D-1 0.00000 -0.00272 0.00000 0.00000 -0.00524
|
|
31 12D+2 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
34 13F+1 -0.00023 0.00000 0.00000 -0.00044 0.00000
|
|
35 13F-1 0.00000 0.00009 0.00000 0.00000 0.00018
|
|
36 13F+2 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00018 0.00000 0.00000 0.00035 0.00000
|
|
39 13F-3 0.00000 -0.00010 0.00000 0.00000 -0.00020
|
|
40 14F 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
41 14F+1 -0.00048 0.00000 0.00000 -0.00094 0.00000
|
|
42 14F-1 0.00000 0.00005 0.00000 0.00000 0.00009
|
|
43 14F+2 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00031 0.00000 0.00000 0.00061 0.00000
|
|
46 14F-3 0.00000 -0.00017 0.00000 0.00000 -0.00033
|
|
47 15G 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
48 15G+1 0.00004 0.00000 0.00000 0.00007 0.00000
|
|
49 15G-1 0.00000 0.00005 0.00000 0.00000 0.00009
|
|
50 15G+2 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00008 0.00000 0.00000 0.00016 0.00000
|
|
53 15G-3 0.00000 0.00007 0.00000 0.00000 0.00013
|
|
54 15G+4 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00664 -0.00511 0.00000 0.01276
|
|
57 2S 0.00000 0.01763 -0.01354 0.00000 0.03388
|
|
58 3S 0.00000 0.02557 -0.01854 0.00000 0.04915
|
|
59 4S 0.00000 0.00709 -0.00416 0.00000 0.01362
|
|
60 5PX 0.00065 0.00000 0.00000 0.00126 0.00000
|
|
61 5PY 0.00000 -0.00033 0.00056 0.00000 -0.00064
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|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00002 0.00006 0.00008 0.00002 0.00000
|
|
112 10F+2 -0.00004 -0.00012 -0.00015 -0.00004 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 -0.00002 -0.00005 -0.00006 -0.00001 0.00000
|
|
91 92 93 94 95
|
|
91 5PY 0.00004
|
|
92 5PZ 0.00002 0.00003
|
|
93 6PX 0.00000 0.00000 0.00010
|
|
94 6PY 0.00010 0.00006 0.00000 0.00029
|
|
95 6PZ 0.00007 0.00008 0.00000 0.00021 0.00024
|
|
96 7PX 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
97 7PY 0.00011 0.00006 0.00000 0.00032 0.00023
|
|
98 7PZ 0.00002 0.00009 0.00000 0.00009 0.00026
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
100 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
101 8D-1 0.00001 0.00001 0.00000 0.00003 0.00003
|
|
102 8D+2 -0.00001 0.00000 0.00000 -0.00002 -0.00001
|
|
103 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00001 0.00000 -0.00001 0.00002
|
|
105 9D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
106 9D-1 0.00002 0.00002 0.00000 0.00008 0.00008
|
|
107 9D+2 -0.00002 -0.00001 0.00000 -0.00005 -0.00003
|
|
108 9D-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
112 10F+2 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
113 10F-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
96 97 98 99 100
|
|
96 7PX 0.00032
|
|
97 7PY 0.00000 0.00036
|
|
98 7PZ 0.00000 0.00010 0.00041
|
|
99 8D 0 0.00000 0.00000 0.00002 0.00000
|
|
100 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00004 0.00003 0.00000 0.00000
|
|
102 8D+2 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 -0.00001 0.00004 0.00000 0.00000
|
|
105 9D+1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00009 0.00007 0.00000 0.00000
|
|
107 9D+2 0.00000 -0.00006 -0.00001 0.00000 0.00000
|
|
108 9D-2 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
112 10F+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
113 10F-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 8D-1 0.00000
|
|
102 8D+2 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
106 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 9D-1 0.00003
|
|
107 9D+2 -0.00001 0.00001
|
|
108 9D-2 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 10F-1 0.00000
|
|
112 10F+2 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.38030
|
|
2 2S -0.28669 0.23140
|
|
3 3S -0.02108 0.04734 0.06593
|
|
4 4S -0.06814 0.11419 0.13329 0.27166
|
|
5 5S -0.03180 0.05523 0.06698 0.13947 0.09232
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00481 0.00743 0.00886 0.02099 0.03018
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00606 0.01145 0.01595 0.03800 0.05692
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00799 0.01518 0.02108 0.04976 0.07197
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.01009 0.01814 0.02340 0.05206 0.05657
|
|
18 10D 0 0.00000 -0.00001 -0.00005 -0.00015 -0.00047
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00014 -0.00024 -0.00027 -0.00051 0.00009
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00020 -0.00032 -0.00041 -0.00105 -0.00195
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00069 -0.00115 -0.00130 -0.00248 -0.00014
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00046 -0.00081 -0.00110 -0.00270 -0.00445
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00065 -0.00085 -0.00072 -0.00126 0.00079
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00002 0.00006 0.00009 0.00016 -0.00006
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00008 0.00018 0.00023 0.00044 0.00003
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00013 0.00017 0.00014 0.00028 0.00005
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00038 0.00056 0.00057 0.00111 0.00021
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00003 -0.00004 -0.00003 -0.00006 0.00002
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00004 -0.00005 -0.00005 -0.00009 0.00004
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00001 0.00002 0.00003 0.00005 0.00001
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00294 0.00495 0.00555 0.01037 -0.00098
|
|
57 2S -0.00671 0.01162 0.01327 0.02457 -0.00385
|
|
58 3S -0.00333 0.00620 0.00700 0.01114 -0.01497
|
|
59 4S 0.00067 -0.00130 -0.00184 -0.00434 -0.00631
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00040 -0.00066 -0.00072 -0.00137 0.00001
|
|
62 5PZ -0.00042 0.00071 0.00082 0.00167 0.00079
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00053 -0.00111 -0.00142 -0.00259 0.00055
|
|
65 6PZ -0.00073 0.00145 0.00187 0.00374 0.00151
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00019 -0.00054 -0.00075 -0.00122 0.00136
|
|
68 7PZ -0.00079 0.00165 0.00226 0.00477 0.00369
|
|
69 8D 0 -0.00004 0.00007 0.00009 0.00019 0.00021
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00013 -0.00025 -0.00031 -0.00060 -0.00017
|
|
72 8D+2 0.00006 -0.00012 -0.00015 -0.00028 0.00005
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.00009 0.00017 0.00023 0.00052 0.00054
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00009 -0.00026 -0.00037 -0.00072 -0.00013
|
|
77 9D+2 0.00001 -0.00006 -0.00010 -0.00014 0.00029
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 -0.00002 0.00001 -0.00001 0.00000 0.00007
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00003 -0.00005 -0.00007 -0.00014 -0.00013
|
|
82 10F+2 -0.00001 -0.00002 -0.00005 -0.00010 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00001 0.00003 0.00006 -0.00003
|
|
86 3 H 1S -0.00294 0.00495 0.00555 0.01037 -0.00098
|
|
87 2S -0.00671 0.01162 0.01327 0.02457 -0.00385
|
|
88 3S -0.00333 0.00620 0.00700 0.01114 -0.01497
|
|
89 4S 0.00067 -0.00130 -0.00184 -0.00434 -0.00631
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY -0.00040 0.00066 0.00072 0.00137 -0.00001
|
|
92 5PZ -0.00042 0.00071 0.00082 0.00167 0.00079
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY -0.00053 0.00111 0.00142 0.00259 -0.00055
|
|
95 6PZ -0.00073 0.00145 0.00187 0.00374 0.00151
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY -0.00019 0.00054 0.00075 0.00122 -0.00136
|
|
98 7PZ -0.00079 0.00165 0.00226 0.00477 0.00369
|
|
99 8D 0 -0.00004 0.00007 0.00009 0.00019 0.00021
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 -0.00013 0.00025 0.00031 0.00060 0.00017
|
|
102 8D+2 0.00006 -0.00012 -0.00015 -0.00028 0.00005
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 -0.00009 0.00017 0.00023 0.00052 0.00054
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 -0.00009 0.00026 0.00037 0.00072 0.00013
|
|
107 9D+2 0.00001 -0.00006 -0.00010 -0.00014 0.00029
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 -0.00002 0.00001 -0.00001 0.00000 0.00007
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 -0.00003 0.00005 0.00007 0.00014 0.00013
|
|
112 10F+2 -0.00001 -0.00002 -0.00005 -0.00010 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 -0.00001 -0.00003 -0.00006 0.00003
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.01527
|
|
8 6PZ 0.00000 0.00000 0.01981
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.02935 0.00000 0.00000 0.05642
|
|
11 7PZ 0.00000 0.00000 0.03799 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.03439 0.00000 0.00000 0.06612
|
|
14 8PZ 0.00000 0.00000 0.04734 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.01326 0.00000 0.00000 0.02550
|
|
17 9PZ 0.00000 0.00000 0.03199 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00079 0.00000 0.00000 -0.00152
|
|
21 10D+2 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00140 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.00276 0.00000 0.00000 -0.00530
|
|
26 11D+2 0.00000 0.00000 0.00087 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00308 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.00272 0.00000 0.00000 -0.00524
|
|
31 12D+2 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00009 0.00000 0.00000 0.00018
|
|
36 13F+2 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00010 0.00000 0.00000 -0.00020
|
|
40 14F 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00005 0.00000 0.00000 0.00009
|
|
43 14F+2 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.00017 0.00000 0.00000 -0.00033
|
|
47 15G 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00005 0.00000 0.00000 0.00009
|
|
50 15G+2 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00007 0.00000 0.00000 0.00013
|
|
54 15G+4 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00664 -0.00511 0.00000 0.01276
|
|
57 2S 0.00000 0.01763 -0.01354 0.00000 0.03388
|
|
58 3S 0.00000 0.02557 -0.01854 0.00000 0.04915
|
|
59 4S 0.00000 0.00709 -0.00416 0.00000 0.01362
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 -0.00033 0.00056 0.00000 -0.00064
|
|
62 5PZ 0.00000 0.00049 0.00007 0.00000 0.00095
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 -0.00122 0.00156 0.00000 -0.00234
|
|
65 6PZ 0.00000 0.00167 -0.00010 0.00000 0.00322
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 -0.00156 0.00177 0.00000 -0.00299
|
|
68 7PZ 0.00000 0.00197 0.00153 0.00000 0.00380
|
|
69 8D 0 0.00000 0.00009 0.00012 0.00000 0.00018
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.00019 0.00008 0.00000 -0.00037
|
|
72 8D+2 0.00000 -0.00005 0.00016 0.00000 -0.00009
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00015 0.00030 0.00000 0.00028
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 -0.00058 0.00017 0.00000 -0.00111
|
|
77 9D+2 0.00000 -0.00024 0.00033 0.00000 -0.00045
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 -0.00002 0.00007 0.00000 -0.00004
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.00008 -0.00006 0.00000 -0.00015
|
|
82 10F+2 0.00000 -0.00006 0.00004 0.00000 -0.00011
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 -0.00005 0.00000 0.00000
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100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00004 0.00003 0.00000 0.00000
|
|
102 8D+2 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 -0.00001 0.00004 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00009 0.00007 0.00000 0.00000
|
|
107 9D+2 0.00000 -0.00006 -0.00001 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
112 10F+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 8D-1 0.00000
|
|
102 8D+2 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 9D-1 0.00003
|
|
107 9D+2 -0.00001 0.00001
|
|
108 9D-2 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 10F-1 0.00000
|
|
112 10F+2 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.76060
|
|
2 2S 0.47943 0.46279
|
|
3 3S -0.01423 -0.06063 0.13186
|
|
4 4S -0.02447 -0.08638 0.22719 0.54331
|
|
5 5S -0.00567 -0.02177 0.07330 0.23489 0.18464
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.00001 0.00046 0.00267 -0.00031
|
|
57 2S -0.00022 -0.00098 0.00466 0.01616 -0.00298
|
|
58 3S -0.00033 -0.00137 0.00452 0.01171 -0.01975
|
|
59 4S 0.00006 0.00025 -0.00106 -0.00441 -0.00962
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 -0.00001 0.00012 0.00031 0.00000
|
|
62 5PZ 0.00000 -0.00001 0.00011 0.00031 0.00007
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY -0.00004 -0.00020 0.00073 0.00151 -0.00018
|
|
65 6PZ -0.00005 -0.00021 0.00079 0.00177 0.00040
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY -0.00003 -0.00018 0.00061 0.00120 -0.00097
|
|
68 7PZ -0.00010 -0.00044 0.00147 0.00378 0.00215
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.00001 0.00007 0.00009 0.00001
|
|
72 8D+2 0.00000 0.00000 0.00002 0.00003 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 -0.00001 0.00002 0.00003 0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 -0.00002 -0.00011 0.00028 0.00038 0.00002
|
|
77 9D+2 0.00000 -0.00002 0.00005 0.00005 -0.00003
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00002 0.00001 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 -0.00001 0.00046 0.00267 -0.00031
|
|
87 2S -0.00022 -0.00098 0.00466 0.01616 -0.00298
|
|
88 3S -0.00033 -0.00137 0.00452 0.01171 -0.01975
|
|
89 4S 0.00006 0.00025 -0.00106 -0.00441 -0.00962
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 -0.00001 0.00012 0.00031 0.00000
|
|
92 5PZ 0.00000 -0.00001 0.00011 0.00031 0.00007
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY -0.00004 -0.00020 0.00073 0.00151 -0.00018
|
|
95 6PZ -0.00005 -0.00021 0.00079 0.00177 0.00040
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY -0.00003 -0.00018 0.00061 0.00120 -0.00097
|
|
98 7PZ -0.00010 -0.00044 0.00147 0.00378 0.00215
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 -0.00001 0.00007 0.00009 0.00001
|
|
102 8D+2 0.00000 0.00000 0.00002 0.00003 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 -0.00001 0.00002 0.00003 0.00001
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 -0.00002 -0.00011 0.00028 0.00038 0.00002
|
|
107 9D+2 0.00000 -0.00002 0.00005 0.00005 -0.00003
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00002 0.00001 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.02799
|
|
7 6PY 0.00000 0.03053
|
|
8 6PZ 0.00000 0.00000 0.03962
|
|
9 7PX 0.03551 0.00000 0.00000 0.10533
|
|
10 7PY 0.00000 0.03839 0.00000 0.00000 0.11285
|
|
11 7PZ 0.00000 0.00000 0.04969 0.00000 0.00000
|
|
12 8PX 0.01974 0.00000 0.00000 0.10123 0.00000
|
|
13 8PY 0.00000 0.01882 0.00000 0.00000 0.09560
|
|
14 8PZ 0.00000 0.00000 0.02590 0.00000 0.00000
|
|
15 9PX 0.00399 0.00000 0.00000 0.02747 0.00000
|
|
16 9PY 0.00000 0.00227 0.00000 0.00000 0.01545
|
|
17 9PZ 0.00000 0.00000 0.00547 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00007 0.00004 0.00000 0.00198
|
|
57 2S 0.00000 0.00196 0.00122 0.00000 0.01431
|
|
58 3S 0.00000 0.00261 0.00154 0.00000 0.01742
|
|
59 4S 0.00000 0.00023 0.00011 0.00000 0.00169
|
|
60 5PX 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
61 5PY 0.00000 0.00002 0.00003 0.00000 0.00015
|
|
62 5PZ 0.00000 0.00002 0.00000 0.00000 0.00025
|
|
63 6PX 0.00006 0.00000 0.00000 0.00048 0.00000
|
|
64 6PY 0.00000 0.00020 0.00030 0.00000 0.00087
|
|
65 6PZ 0.00000 0.00033 0.00001 0.00000 0.00175
|
|
66 7PX 0.00020 0.00000 0.00000 0.00136 0.00000
|
|
67 7PY 0.00000 0.00005 0.00024 0.00000 0.00010
|
|
68 7PZ 0.00000 0.00027 0.00004 0.00000 0.00154
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
71 8D-1 0.00000 0.00003 0.00001 0.00000 0.00012
|
|
72 8D+2 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
74 9D 0 0.00000 0.00002 0.00005 0.00000 0.00012
|
|
75 9D+1 0.00003 0.00000 0.00000 0.00017 0.00000
|
|
76 9D-1 0.00000 0.00015 0.00002 0.00000 0.00049
|
|
77 9D+2 0.00000 0.00001 0.00007 0.00000 -0.00001
|
|
78 9D-2 0.00004 0.00000 0.00000 0.00020 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00002 0.00000 0.00000 0.00006
|
|
82 10F+2 0.00000 0.00001 0.00001 0.00000 0.00002
|
|
83 10F-2 0.00001 0.00000 0.00000 0.00004 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
86 3 H 1S 0.00000 0.00007 0.00004 0.00000 0.00198
|
|
87 2S 0.00000 0.00196 0.00122 0.00000 0.01431
|
|
88 3S 0.00000 0.00261 0.00154 0.00000 0.01742
|
|
89 4S 0.00000 0.00023 0.00011 0.00000 0.00169
|
|
90 5PX 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
91 5PY 0.00000 0.00002 0.00003 0.00000 0.00015
|
|
92 5PZ 0.00000 0.00002 0.00000 0.00000 0.00025
|
|
93 6PX 0.00006 0.00000 0.00000 0.00048 0.00000
|
|
94 6PY 0.00000 0.00020 0.00030 0.00000 0.00087
|
|
95 6PZ 0.00000 0.00033 0.00001 0.00000 0.00175
|
|
96 7PX 0.00020 0.00000 0.00000 0.00136 0.00000
|
|
97 7PY 0.00000 0.00005 0.00024 0.00000 0.00010
|
|
98 7PZ 0.00000 0.00027 0.00004 0.00000 0.00154
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
101 8D-1 0.00000 0.00003 0.00001 0.00000 0.00012
|
|
102 8D+2 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
104 9D 0 0.00000 0.00002 0.00005 0.00000 0.00012
|
|
105 9D+1 0.00003 0.00000 0.00000 0.00017 0.00000
|
|
106 9D-1 0.00000 0.00015 0.00002 0.00000 0.00049
|
|
107 9D+2 0.00000 0.00001 0.00007 0.00000 -0.00001
|
|
108 9D-2 0.00004 0.00000 0.00000 0.00020 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00002 0.00000 0.00000 0.00006
|
|
112 10F+2 0.00000 0.00001 0.00001 0.00000 0.00002
|
|
113 10F-2 0.00001 0.00000 0.00000 0.00004 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.14578
|
|
12 8PX 0.00000 0.18615
|
|
13 8PY 0.00000 0.00000 0.15497
|
|
14 8PZ 0.13130 0.00000 0.00000 0.22635
|
|
15 9PX 0.00000 0.08550 0.00000 0.00000 0.07804
|
|
16 9PY 0.00000 0.00000 0.04240 0.00000 0.00000
|
|
17 9PZ 0.03708 0.00000 0.00000 0.10845 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 2S 0.00000 -0.00006 0.00000 0.00000 0.00000
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88 3S 0.00000 -0.00050 0.00000 0.00001 0.00000
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89 4S 0.00000 -0.00022 0.00000 0.00000 0.00000
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90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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91 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
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92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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93 6PX 0.00002 0.00000 0.00000 0.00000 0.00000
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94 6PY 0.00000 0.00004 0.00000 0.00000 0.00000
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95 6PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
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96 7PX 0.00009 0.00000 0.00000 0.00000 0.00000
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97 7PY 0.00000 0.00003 0.00000 0.00000 0.00000
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98 7PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
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100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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104 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
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105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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106 9D-1 0.00000 0.00000 -0.00003 0.00000 0.00000
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107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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108 9D-2 0.00001 0.00000 0.00000 0.00000 0.00000
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109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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71 72 73 74 75
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71 8D-1 0.00001
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72 8D+2 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00001
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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76 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 3 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000
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87 2S 0.00000 0.00000 0.00000 0.00005 0.00000
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88 3S 0.00000 0.00001 0.00000 0.00009 0.00000
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89 4S 0.00000 0.00000 0.00000 0.00001 0.00000
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90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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94 6PY 0.00000 0.00000 0.00000 0.00001 0.00000
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95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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97 7PY 0.00000 0.00000 0.00000 0.00001 0.00000
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98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
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76 9D-1 0.00005
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77 9D+2 0.00000 0.00002
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78 9D-2 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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87 2S 0.00000 0.00001 0.00000 0.00000 0.00000
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88 3S 0.00000 -0.00001 0.00000 0.00000 0.00000
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89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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94 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
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95 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000
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96 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
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97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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98 7PZ -0.00003 0.00000 0.00000 0.00000 0.00000
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99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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106 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
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107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10F-1 0.00000
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82 10F+2 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 2S 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
88 3S 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 3 H 1S 0.01040
|
|
87 2S 0.01939 0.07134
|
|
88 3S 0.01369 0.07489 0.12793
|
|
89 4S 0.00157 0.01034 0.02583 0.00832
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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93 6PX 0.00000 0.00000 0.00000 0.00000 0.00003
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|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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96 7PX 0.00000 0.00000 0.00000 0.00000 0.00002
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97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 5PY 0.00008
|
|
92 5PZ 0.00000 0.00005
|
|
93 6PX 0.00000 0.00000 0.00010
|
|
94 6PY 0.00015 0.00000 0.00000 0.00058
|
|
95 6PZ 0.00000 0.00012 0.00000 0.00000 0.00049
|
|
96 7PX 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
97 7PY 0.00007 0.00000 0.00000 0.00045 0.00000
|
|
98 7PZ 0.00000 0.00006 0.00000 0.00000 0.00037
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 7PX 0.00032
|
|
97 7PY 0.00000 0.00071
|
|
98 7PZ 0.00000 0.00000 0.00083
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 8D-1 0.00001
|
|
102 8D+2 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
106 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 9D-1 0.00005
|
|
107 9D+2 0.00000 0.00002
|
|
108 9D-2 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 10F-1 0.00000
|
|
112 10F+2 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.19420 0.59710 0.59710 0.00000
|
|
2 2S 0.76680 0.38340 0.38340 0.00000
|
|
3 3S 0.38328 0.19164 0.19164 0.00000
|
|
4 4S 0.96575 0.48288 0.48288 0.00000
|
|
5 5S 0.40301 0.20151 0.20151 0.00000
|
|
6 6PX 0.08796 0.08796 0.00000 0.08796
|
|
7 6PY 0.10201 0.05101 0.05101 0.00000
|
|
8 6PZ 0.12810 0.06405 0.06405 0.00000
|
|
9 7PX 0.27433 0.27433 0.00000 0.27433
|
|
10 7PY 0.34409 0.17204 0.17204 0.00000
|
|
11 7PZ 0.41571 0.20785 0.20785 0.00000
|
|
12 8PX 0.40478 0.40478 0.00000 0.40478
|
|
13 8PY 0.50377 0.25188 0.25188 0.00000
|
|
14 8PZ 0.62248 0.31124 0.31124 0.00000
|
|
15 9PX 0.20299 0.20299 0.00000 0.20299
|
|
16 9PY 0.16137 0.08069 0.08069 0.00000
|
|
17 9PZ 0.34348 0.17174 0.17174 0.00000
|
|
18 10D 0 0.00011 0.00005 0.00005 0.00000
|
|
19 10D+1 0.00004 0.00004 0.00000 0.00004
|
|
20 10D-1 0.00080 0.00040 0.00040 0.00000
|
|
21 10D+2 0.00015 0.00007 0.00007 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00103 0.00051 0.00051 0.00000
|
|
24 11D+1 0.00040 0.00040 0.00000 0.00040
|
|
25 11D-1 0.00866 0.00433 0.00433 0.00000
|
|
26 11D+2 0.00164 0.00082 0.00082 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00320 0.00160 0.00160 0.00000
|
|
29 12D+1 0.00131 0.00131 0.00000 0.00131
|
|
30 12D-1 0.01315 0.00657 0.00657 0.00000
|
|
31 12D+2 0.00278 0.00139 0.00139 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00003 0.00001 0.00001 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00003 0.00002 0.00002 0.00000
|
|
36 13F+2 0.00011 0.00005 0.00005 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00003 0.00002 0.00002 0.00000
|
|
40 14F 0 0.00006 0.00003 0.00003 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00005 0.00003 0.00003 0.00000
|
|
43 14F+2 0.00065 0.00033 0.00033 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.00002 -0.00002 0.00000 -0.00002
|
|
46 14F-3 0.00018 0.00009 0.00009 0.00000
|
|
47 15G 0 0.00002 0.00001 0.00001 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00001 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00004 0.00002 0.00002 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00004 0.00002 0.00002 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.06693 0.03346 0.03346 0.00000
|
|
57 2S 0.29799 0.14899 0.14899 0.00000
|
|
58 3S 0.36572 0.18286 0.18286 0.00000
|
|
59 4S 0.03745 0.01873 0.01873 0.00000
|
|
60 5PX 0.00044 0.00044 0.00000 0.00044
|
|
61 5PY 0.00187 0.00093 0.00093 0.00000
|
|
62 5PZ 0.00139 0.00070 0.00070 0.00000
|
|
63 6PX 0.00291 0.00291 0.00000 0.00291
|
|
64 6PY 0.00941 0.00470 0.00470 0.00000
|
|
65 6PZ 0.00846 0.00423 0.00423 0.00000
|
|
66 7PX 0.00922 0.00922 0.00000 0.00922
|
|
67 7PY 0.00514 0.00257 0.00257 0.00000
|
|
68 7PZ 0.01786 0.00893 0.00893 0.00000
|
|
69 8D 0 0.00017 0.00009 0.00009 0.00000
|
|
70 8D+1 0.00007 0.00007 0.00000 0.00007
|
|
71 8D-1 0.00041 0.00020 0.00020 0.00000
|
|
72 8D+2 0.00022 0.00011 0.00011 0.00000
|
|
73 8D-2 0.00012 0.00012 0.00000 0.00012
|
|
74 9D 0 0.00138 0.00069 0.00069 0.00000
|
|
75 9D+1 0.00054 0.00054 0.00000 0.00054
|
|
76 9D-1 0.00125 0.00062 0.00062 0.00000
|
|
77 9D+2 0.00057 0.00029 0.00029 0.00000
|
|
78 9D-2 0.00068 0.00068 0.00000 0.00068
|
|
79 10F 0 0.00005 0.00003 0.00003 0.00000
|
|
80 10F+1 0.00001 0.00001 0.00000 0.00001
|
|
81 10F-1 0.00019 0.00009 0.00009 0.00000
|
|
82 10F+2 0.00007 0.00004 0.00004 0.00000
|
|
83 10F-2 0.00009 0.00009 0.00000 0.00009
|
|
84 10F+3 0.00004 0.00004 0.00000 0.00004
|
|
85 10F-3 0.00006 0.00003 0.00003 0.00000
|
|
86 3 H 1S 0.06693 0.03346 0.03346 0.00000
|
|
87 2S 0.29799 0.14899 0.14899 0.00000
|
|
88 3S 0.36572 0.18286 0.18286 0.00000
|
|
89 4S 0.03745 0.01873 0.01873 0.00000
|
|
90 5PX 0.00044 0.00044 0.00000 0.00044
|
|
91 5PY 0.00187 0.00093 0.00093 0.00000
|
|
92 5PZ 0.00139 0.00070 0.00070 0.00000
|
|
93 6PX 0.00291 0.00291 0.00000 0.00291
|
|
94 6PY 0.00941 0.00470 0.00470 0.00000
|
|
95 6PZ 0.00846 0.00423 0.00423 0.00000
|
|
96 7PX 0.00922 0.00922 0.00000 0.00922
|
|
97 7PY 0.00514 0.00257 0.00257 0.00000
|
|
98 7PZ 0.01786 0.00893 0.00893 0.00000
|
|
99 8D 0 0.00017 0.00009 0.00009 0.00000
|
|
100 8D+1 0.00007 0.00007 0.00000 0.00007
|
|
101 8D-1 0.00041 0.00020 0.00020 0.00000
|
|
102 8D+2 0.00022 0.00011 0.00011 0.00000
|
|
103 8D-2 0.00012 0.00012 0.00000 0.00012
|
|
104 9D 0 0.00138 0.00069 0.00069 0.00000
|
|
105 9D+1 0.00054 0.00054 0.00000 0.00054
|
|
106 9D-1 0.00125 0.00062 0.00062 0.00000
|
|
107 9D+2 0.00057 0.00029 0.00029 0.00000
|
|
108 9D-2 0.00068 0.00068 0.00000 0.00068
|
|
109 10F 0 0.00005 0.00003 0.00003 0.00000
|
|
110 10F+1 0.00001 0.00001 0.00000 0.00001
|
|
111 10F-1 0.00019 0.00009 0.00009 0.00000
|
|
112 10F+2 0.00007 0.00004 0.00004 0.00000
|
|
113 10F-2 0.00009 0.00009 0.00000 0.00009
|
|
114 10F+3 0.00004 0.00004 0.00000 0.00004
|
|
115 10F-3 0.00006 0.00003 0.00003 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 N 6.619092 0.359759 0.359759
|
|
2 H 0.359759 0.515527 -0.044591
|
|
3 H 0.359759 -0.044591 0.515527
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 N 0.945488 0.013146 0.013146
|
|
2 H 0.013146 0.000813 0.000151
|
|
3 H 0.013146 0.000151 0.000813
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.338610 0.971780
|
|
2 H 0.169305 0.014110
|
|
3 H 0.169305 0.014110
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 21.8355
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.9175 Tot= 1.9175
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.0905 YY= -5.4836 ZZ= -7.4793
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.4060 YY= 1.2009 ZZ= -0.7949
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8616 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.3993 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.4030 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -6.2614 YYYY= -9.1407 ZZZZ= -10.4995 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.8602 XXZZ= -2.8320 YYZZ= -2.8760
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 7.514065668132D+00 E-N=-1.456263467876D+02 KE= 5.551995648576D+01
|
|
Symmetry A1 KE= 5.116793185037D+01
|
|
Symmetry A2 KE=-2.298254785594D-21
|
|
Symmetry B1 KE= 1.718282429100D+00
|
|
Symmetry B2 KE= 2.633742206295D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -15.593046 22.137343
|
|
2 (A1)--O -1.152407 1.836118
|
|
3 (B2)--O -0.640792 1.316871
|
|
4 (A1)--O -0.506803 1.610506
|
|
5 (B1)--O -0.503342 1.718282
|
|
6 (A1)--V 0.112308 0.378373
|
|
7 (B2)--V 0.175186 0.400365
|
|
8 (B2)--V 0.382621 0.572244
|
|
9 (A1)--V 0.413513 0.698030
|
|
10 (B1)--V 0.453068 0.999100
|
|
11 (A1)--V 0.487345 1.164174
|
|
12 (B2)--V 0.565846 1.393330
|
|
13 (A1)--V 0.570128 1.041743
|
|
14 (A1)--V 0.614761 1.080736
|
|
15 (A2)--V 0.626935 0.802910
|
|
16 (B1)--V 0.677961 0.886192
|
|
17 (B2)--V 0.895338 1.014368
|
|
18 (A1)--V 1.036375 1.401866
|
|
19 (B2)--V 1.066913 1.462319
|
|
20 (A2)--V 1.144820 1.311556
|
|
21 (B1)--V 1.146608 1.326609
|
|
22 (B2)--V 1.208804 1.609926
|
|
23 (A1)--V 1.250467 1.721615
|
|
24 (A1)--V 1.261963 1.556545
|
|
25 (A1)--V 1.506077 2.396692
|
|
26 (B2)--V 1.642389 2.524681
|
|
27 (B1)--V 2.019963 2.214195
|
|
28 (A1)--V 2.083611 2.377812
|
|
29 (B1)--V 2.103686 4.021107
|
|
30 (A2)--V 2.240976 2.647677
|
|
31 (B2)--V 2.310474 2.569728
|
|
32 (A1)--V 2.317910 3.665209
|
|
33 (B1)--V 2.391847 2.840745
|
|
34 (B2)--V 2.424171 2.769604
|
|
35 (A2)--V 2.473188 2.649968
|
|
36 (A1)--V 2.494183 3.263437
|
|
37 (B2)--V 2.536391 3.045268
|
|
38 (A1)--V 2.583457 3.184953
|
|
39 (A2)--V 2.640594 2.966633
|
|
40 (B1)--V 2.660687 2.980176
|
|
41 (B2)--V 2.750947 3.778919
|
|
42 (A1)--V 2.760808 3.423420
|
|
43 (A1)--V 3.004934 3.894015
|
|
44 (B2)--V 3.015604 3.399461
|
|
45 (A1)--V 3.114118 4.457867
|
|
46 (B1)--V 3.119002 3.666252
|
|
47 (A2)--V 3.182349 3.649528
|
|
48 (B2)--V 3.224818 3.493771
|
|
49 (B1)--V 3.339924 3.596257
|
|
50 (A1)--V 3.376865 3.855766
|
|
51 (B2)--V 3.802718 4.504002
|
|
52 (A1)--V 3.906426 5.283473
|
|
53 (B2)--V 3.987230 4.568046
|
|
54 (B1)--V 4.060061 4.598766
|
|
55 (A1)--V 4.183919 5.288433
|
|
56 (A2)--V 4.189813 4.797555
|
|
57 (A1)--V 4.554577 5.541141
|
|
58 (B2)--V 4.623689 5.691336
|
|
59 (B1)--V 5.874162 6.201691
|
|
60 (A1)--V 5.922470 6.321769
|
|
61 (A2)--V 6.084072 6.421876
|
|
62 (B2)--V 6.243491 6.560595
|
|
63 (A1)--V 6.384009 6.842438
|
|
64 (A2)--V 6.418089 6.849030
|
|
65 (B2)--V 6.619385 7.257263
|
|
66 (B1)--V 6.744452 7.401645
|
|
67 (B2)--V 6.853807 7.883153
|
|
68 (B1)--V 6.890012 8.499957
|
|
69 (A2)--V 7.054483 7.789433
|
|
70 (B2)--V 7.227564 8.058541
|
|
71 (A1)--V 7.254876 8.941116
|
|
72 (A1)--V 7.284625 8.364770
|
|
73 (B1)--V 7.567802 8.769164
|
|
74 (A1)--V 7.576479 8.421000
|
|
75 (A2)--V 7.655858 8.265480
|
|
76 (B2)--V 7.716648 8.467893
|
|
77 (A1)--V 7.768963 9.216626
|
|
78 (B1)--V 8.009916 8.990401
|
|
79 (A1)--V 8.074287 8.723423
|
|
80 (B2)--V 8.076776 9.175697
|
|
81 (B1)--V 8.114111 10.524887
|
|
82 (A1)--V 8.132260 11.258410
|
|
83 (A2)--V 8.231447 8.765234
|
|
84 (B2)--V 8.266730 10.262373
|
|
85 (A1)--V 8.353670 9.287438
|
|
86 (A2)--V 8.373443 9.444131
|
|
87 (B2)--V 8.478594 9.429975
|
|
88 (A1)--V 8.509323 9.347667
|
|
89 (B1)--V 8.599722 9.366558
|
|
90 (B2)--V 8.615777 10.779124
|
|
91 (B2)--V 8.731113 10.118848
|
|
92 (A1)--V 8.738877 10.649847
|
|
93 (B1)--V 8.739165 11.787802
|
|
94 (A2)--V 8.801475 9.560605
|
|
95 (A1)--V 8.950590 10.531967
|
|
96 (B2)--V 8.980597 10.667196
|
|
97 (B1)--V 9.162274 10.654253
|
|
98 (A1)--V 9.294400 10.487819
|
|
99 (B1)--V 9.306988 10.327984
|
|
100 (A2)--V 9.330630 10.157182
|
|
101 (B2)--V 9.818462 11.093639
|
|
102 (B1)--V 9.828603 12.435428
|
|
103 (A2)--V 9.900030 12.249349
|
|
104 (A1)--V 10.014585 12.444906
|
|
105 (B2)--V 10.269305 11.786130
|
|
106 (A1)--V 10.447247 12.764722
|
|
107 (A1)--V 11.455132 13.844933
|
|
108 (B1)--V 11.761523 13.854677
|
|
109 (B2)--V 11.919706 13.354683
|
|
110 (A1)--V 11.976211 14.464077
|
|
111 (A2)--V 11.984735 13.551902
|
|
112 (B2)--V 12.448851 14.982308
|
|
113 (A1)--V 13.541073 16.935887
|
|
114 (B2)--V 14.404011 18.534748
|
|
115 (A1)--V 33.129436 77.013931
|
|
Total kinetic energy from orbitals= 5.723823891486D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 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 2.215325 -1.106033 -1.109292
|
|
2 Atom -0.010390 0.028549 -0.018159
|
|
3 Atom -0.010390 0.028549 -0.018159
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 -0.093346
|
|
3 Atom 0.000000 0.000000 0.093346
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.1093 -42.783 -15.266 -14.271 0.0000 0.0000 1.0000
|
|
1 N(14) Bbb -1.1060 -42.657 -15.221 -14.229 0.0000 1.0000 0.0000
|
|
Bcc 2.2153 85.440 30.487 28.500 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.0910 -48.569 -17.330 -16.201 0.0000 0.6153 0.7883
|
|
2 H(1) Bbb -0.0104 -5.544 -1.978 -1.849 1.0000 0.0000 0.0000
|
|
Bcc 0.1014 54.112 19.309 18.050 0.0000 0.7883 -0.6153
|
|
|
|
Baa -0.0910 -48.569 -17.330 -16.201 0.0000 -0.6153 0.7883
|
|
3 H(1) Bbb -0.0104 -5.544 -1.978 -1.849 1.0000 0.0000 0.0000
|
|
Bcc 0.1014 54.112 19.309 18.050 0.0000 0.7883 0.6153
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Apr 1 11:47:25 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\H2N1(2)\LOOS\01-Apr-2019
|
|
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\
|
|
\0,2\N\H,1,1.03128471\H,1,1.03128471,2,101.91770685\\Version=ES64L-G09
|
|
RevD.01\State=2-B1\HF=-55.585166\MP2=-55.8184391\MP3=-55.8328491\PUHF=
|
|
-55.585166\PMP2-0=-55.8184391\MP4SDQ=-55.8336533\CCSD=-55.8338084\CCSD
|
|
(T)=-55.8407214\RMSD=7.677e-09\PG=C02V [C2(N1),SGV(H2)]\\@
|
|
|
|
|
|
The best way to pay for a lovely moment is to enjoy it.
|
|
-- Richard Bach
|
|
Job cpu time: 0 days 0 hours 2 minutes 21.3 seconds.
|
|
File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Apr 1 11:47:25 2019.
|