5355 lines
351 KiB
Plaintext
5355 lines
351 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=O.inp
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Output=O.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-69246.inp" -scrdir="/mnt/beegfs/tmpdir/42474/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 69247.
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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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%mem=100GB
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%nproc=24
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Will use up to 24 processors via shared memory.
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z 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=3,11=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 16:04:34 2019, MaxMem= 13421772800 cpu: 2.0
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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 = 3
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O
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NAtoms= 1 NQM= 1 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
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IAtWgt= 16
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AtmWgt= 15.9949146
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 8.0000000
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Leave Link 101 at Mon Apr 1 16:04:35 2019, MaxMem= 13421772800 cpu: 1.1
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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 8 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry O(3)
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Framework group OH[O(O)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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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 8 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 16:04:35 2019, MaxMem= 13421772800 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 42 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1642000000D+06 0.4491125664D-04
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0.2459000000D+05 0.3616241695D-03
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0.5592000000D+04 0.1883394278D-02
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0.1582000000D+04 0.7883170888D-02
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0.5161000000D+03 0.2799225967D-01
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0.1872000000D+03 0.8371422459D-01
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0.7393000000D+02 0.2063506539D+00
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0.3122000000D+02 0.3768974880D+00
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0.1381000000D+02 0.4149014015D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1582000000D+04 -0.4284533954D-04
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0.5161000000D+03 -0.2714396795D-03
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0.1872000000D+03 -0.2950260819D-02
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0.7393000000D+02 -0.1633497889D-01
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0.3122000000D+02 -0.8525269497D-01
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0.1381000000D+02 -0.2939748971D+00
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0.6256000000D+01 -0.6542666235D+00
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2776000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1138000000D+01 0.1000000000D+01
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Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.4600000000D+00 0.1000000000D+01
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Atom O1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.1829000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.1955000000D+03 0.6274451512D-02
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0.4616000000D+02 0.5049634833D-01
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0.1458000000D+02 0.2389349411D+00
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0.5296000000D+01 0.7889610158D+00
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Atom O1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.2094000000D+01 0.1000000000D+01
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Atom O1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.8471000000D+00 0.1000000000D+01
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Atom O1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.3368000000D+00 0.1000000000D+01
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Atom O1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.1285000000D+00 0.1000000000D+01
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Atom O1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.5879000000D+01 0.1000000000D+01
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Atom O1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.2307000000D+01 0.1000000000D+01
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Atom O1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.9050000000D+00 0.1000000000D+01
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Atom O1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
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0.3550000000D+00 0.1000000000D+01
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Atom O1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
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0.4016000000D+01 0.1000000000D+01
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Atom O1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
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0.1554000000D+01 0.1000000000D+01
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Atom O1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
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0.6010000000D+00 0.1000000000D+01
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Atom O1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
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0.3350000000D+01 0.1000000000D+01
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Atom O1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
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0.1189000000D+01 0.1000000000D+01
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Atom O1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
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0.2319000000D+01 0.1000000000D+01
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There are 30 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 6 symmetry adapted cartesian basis functions of AU symmetry.
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There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 20 symmetry adapted basis functions of AG symmetry.
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There are 8 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 14 symmetry adapted basis functions of B1U symmetry.
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There are 14 symmetry adapted basis functions of B2U symmetry.
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There are 14 symmetry adapted basis functions of B3U symmetry.
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91 basis functions, 149 primitive gaussians, 126 cartesian basis functions
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5 alpha electrons 3 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 16:04:35 2019, MaxMem= 13421772800 cpu: 1.6
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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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NBasis= 91 RedAO= T EigKep= 2.19D-02 NBF= 20 8 8 8 5 14 14 14
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NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
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Leave Link 302 at Mon Apr 1 16:04:35 2019, MaxMem= 13421772800 cpu: 6.4
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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 16:04:35 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.29D-01 ExpMax= 1.64D+05 ExpMxC= 5.16D+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= -74.6274439972076
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (EG) (T2G)
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(T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) (?A)
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(?A) (?A) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U)
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(T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
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(T1G) (T1G) (T1G) (?A) (?A) (?A) (A2U) (?A) (?A)
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(?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U)
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(T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EU)
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(EU) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G) (T1G) (T1G) (T1G) (?A) (?A) (?A) (A2U) (?A)
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(?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G)
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Leave Link 401 at Mon Apr 1 16:04:36 2019, MaxMem= 13421772800 cpu: 19.0
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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=25333951.
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IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675
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LenX= 13419461675 LenY= 13419445358
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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= 4186 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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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -74.7932268642570
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DIIS: error= 8.21D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -74.7932268642570 IErMin= 1 ErrMin= 8.21D-02
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ErrMax= 8.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01
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IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.563 Goal= None Shift= 0.000
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GapD= 0.563 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.34D-03 MaxDP=4.02D-02 OVMax= 9.93D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.8092728322061 Delta-E= -0.016045967949 Rises=F Damp=F
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DIIS: error= 1.75D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -74.8092728322061 IErMin= 2 ErrMin= 1.75D-02
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ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-03 BMatP= 1.17D-01
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IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01
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Coeff-Com: 0.317D-01 0.968D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.261D-01 0.974D+00
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Gap= 0.508 Goal= None Shift= 0.000
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RMSDP=8.12D-04 MaxDP=2.81D-02 DE=-1.60D-02 OVMax= 5.37D-02
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -74.8110916159133 Delta-E= -0.001818783707 Rises=F Damp=F
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DIIS: error= 1.07D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -74.8110916159133 IErMin= 3 ErrMin= 1.07D-02
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ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 4.37D-03
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IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
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Coeff-Com: -0.233D-01 0.374D+00 0.649D+00
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Coeff-En: 0.000D+00 0.323D+00 0.677D+00
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Coeff: -0.208D-01 0.369D+00 0.652D+00
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Gap= 0.528 Goal= None Shift= 0.000
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RMSDP=3.19D-04 MaxDP=1.12D-02 DE=-1.82D-03 OVMax= 2.19D-02
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
|
|
E= -74.8122278009437 Delta-E= -0.001136185030 Rises=F Damp=F
|
|
DIIS: error= 6.22D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -74.8122278009437 IErMin= 4 ErrMin= 6.22D-04
|
|
ErrMax= 6.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 1.60D-03
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.22D-03
|
|
Coeff-Com: 0.540D-02-0.971D-01-0.154D+00 0.125D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.537D-02-0.965D-01-0.153D+00 0.124D+01
|
|
Gap= 0.528 Goal= None Shift= 0.000
|
|
RMSDP=1.01D-05 MaxDP=3.39D-04 DE=-1.14D-03 OVMax= 8.61D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.8122303248031 Delta-E= -0.000002523859 Rises=F Damp=F
|
|
DIIS: error= 6.87D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -74.8122303248031 IErMin= 5 ErrMin= 6.87D-05
|
|
ErrMax= 6.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-08 BMatP= 2.15D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.510D-03 0.118D-01 0.135D-01-0.274D+00 0.125D+01
|
|
Coeff: -0.510D-03 0.118D-01 0.135D-01-0.274D+00 0.125D+01
|
|
Gap= 0.528 Goal= None Shift= 0.000
|
|
RMSDP=2.31D-06 MaxDP=6.72D-05 DE=-2.52D-06 OVMax= 1.71D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.8122304055086 Delta-E= -0.000000080705 Rises=F Damp=F
|
|
DIIS: error= 6.44D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -74.8122304055086 IErMin= 6 ErrMin= 6.44D-06
|
|
ErrMax= 6.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 7.13D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.195D-04 0.424D-03-0.426D-05-0.773D-02 0.277D-01 0.980D+00
|
|
Coeff: -0.195D-04 0.424D-03-0.426D-05-0.773D-02 0.277D-01 0.980D+00
|
|
Gap= 0.528 Goal= None Shift= 0.000
|
|
RMSDP=5.56D-07 MaxDP=1.93D-05 DE=-8.07D-08 OVMax= 2.81D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.8122304069606 Delta-E= -0.000000001452 Rises=F Damp=F
|
|
DIIS: error= 1.39D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -74.8122304069606 IErMin= 7 ErrMin= 1.39D-06
|
|
ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-11 BMatP= 1.04D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.617D-06-0.826D-04 0.462D-04 0.559D-02-0.547D-01 0.698D-01
|
|
Coeff-Com: 0.979D+00
|
|
Coeff: -0.617D-06-0.826D-04 0.462D-04 0.559D-02-0.547D-01 0.698D-01
|
|
Coeff: 0.979D+00
|
|
Gap= 0.528 Goal= None Shift= 0.000
|
|
RMSDP=1.21D-07 MaxDP=4.33D-06 DE=-1.45D-09 OVMax= 6.28D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -74.8122304070451 Delta-E= -0.000000000084 Rises=F Damp=F
|
|
DIIS: error= 1.07D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -74.8122304070451 IErMin= 8 ErrMin= 1.07D-07
|
|
ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 5.76D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.618D-06-0.878D-05-0.209D-04 0.231D-04 0.128D-02-0.108D-01
|
|
Coeff-Com: -0.699D-01 0.108D+01
|
|
Coeff: 0.618D-06-0.878D-05-0.209D-04 0.231D-04 0.128D-02-0.108D-01
|
|
Coeff: -0.699D-01 0.108D+01
|
|
Gap= 0.528 Goal= None Shift= 0.000
|
|
RMSDP=8.36D-09 MaxDP=3.38D-07 DE=-8.45D-11 OVMax= 4.37D-07
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -74.8122304070 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.84D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.481253978049D+01 PE=-1.780706318499D+02 EE= 2.844586166236D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Mon Apr 1 16:04:45 2019, MaxMem= 13421772800 cpu: 217.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
Range of M.O.s used for correlation: 1 91
|
|
NBasis= 91 NAE= 5 NBE= 3 NFC= 0 NFV= 0
|
|
NROrb= 91 NOA= 5 NOB= 3 NVA= 86 NVB= 88
|
|
Singles contribution to E2= -0.4527848950D-02
|
|
Leave Link 801 at Mon Apr 1 16:04:51 2019, MaxMem= 13421772800 cpu: 134.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 13421240042
|
|
LASXX= 228321 LTotXX= 228321 LenRXX= 228321
|
|
LTotAB= 239056 MaxLAS= 3640455 LenRXY= 3640455
|
|
NonZer= 3927105 LenScr= 6488064 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 10356840
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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= 2 MOrb= 3 LenV= 13421240042
|
|
LASXX= 139442 LTotXX= 139442 LenRXX= 2184273
|
|
LTotAB= 129965 MaxLAS= 2184273 LenRXY= 129965
|
|
NonZer= 2356263 LenScr= 3932160 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 6246398
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6458786752D-02 E2= -0.3805393970D-01
|
|
alpha-beta T2 = 0.2374941134D-01 E2= -0.1568172185D+00
|
|
beta-beta T2 = 0.1066098997D-02 E2= -0.6696854457D-02
|
|
ANorm= 0.1016364268D+01
|
|
E2 = -0.2060958616D+00 EUMP2 = -0.75018326268631D+02
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.74812230407D+02 E(PMP2)= -0.75018326269D+02
|
|
Leave Link 804 at Mon Apr 1 16:04:56 2019, MaxMem= 13421772800 cpu: 123.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
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=25232586.
|
|
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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
MP4(R+Q)= 0.16179788D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.5711102D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2032776805
|
|
E3= -0.13363058D-01 EROMP3= -0.75031689327D+02
|
|
E4(SDQ)= -0.30368564D-03 ROMP4(SDQ)= -0.75031993012D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20323691 E(Corr)= -75.015467318
|
|
NORM(A)= 0.10156386D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 8.4207630D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2058216268
|
|
DE(Corr)= -0.21636366 E(CORR)= -75.028594069 Delta=-1.31D-02
|
|
NORM(A)= 0.10162446D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 7.2416630D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2125955901
|
|
DE(Corr)= -0.21686855 E(CORR)= -75.029098952 Delta=-5.05D-04
|
|
NORM(A)= 0.10181768D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 3.9343970D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2206421871
|
|
DE(Corr)= -0.21826879 E(CORR)= -75.030499199 Delta=-1.40D-03
|
|
NORM(A)= 0.10210669D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 4.9294376D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2209994673
|
|
DE(Corr)= -0.22005879 E(CORR)= -75.032289195 Delta=-1.79D-03
|
|
NORM(A)= 0.10212611D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 5.4539353D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2199207785
|
|
DE(Corr)= -0.22014811 E(CORR)= -75.032378516 Delta=-8.93D-05
|
|
NORM(A)= 0.10208591D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 2.3710359D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2199246904
|
|
DE(Corr)= -0.21992249 E(CORR)= -75.032152900 Delta= 2.26D-04
|
|
NORM(A)= 0.10208586D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 7.1767781D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2199231076
|
|
DE(Corr)= -0.21992319 E(CORR)= -75.032153601 Delta=-7.01D-07
|
|
NORM(A)= 0.10208578D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 1.7797712D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2199232108
|
|
DE(Corr)= -0.21992311 E(CORR)= -75.032153515 Delta= 8.57D-08
|
|
NORM(A)= 0.10208579D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 15 NAA= 10 NBB= 3.
|
|
Norm of the A-vectors is 5.3837375D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2199231554
|
|
DE(Corr)= -0.21992316 E(CORR)= -75.032153565 Delta=-5.00D-08
|
|
NORM(A)= 0.10208579D+01
|
|
CI/CC converged in 10 iterations to DelEn=-5.00D-08 Conv= 1.00D-07 ErrA1= 5.38D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.87D-02
|
|
Time for triples= 11524.55 seconds.
|
|
T4(CCSD)= -0.43372479D-02
|
|
T5(CCSD)= 0.18280862D-04
|
|
CCSD(T)= -0.75036472532D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 16:13:37 2019, MaxMem= 13421772800 cpu: 12001.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
|
Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
|
|
(?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A)
|
|
(?A) (?B) (?C) (?B) (?C) (?C) (?B) (?D) (?D) (?D)
|
|
(?C) (?B) (?C) (?C) (?C) (?B) (?C) (?C) (?B) (?D)
|
|
(?D) (?D) (A2U) (?D) (?D) (?D) (T2G) (EG) (T2G)
|
|
(T2G) (EG) (A1G) (?E) (?E) (?E) (EU) (?E) (?E)
|
|
(EU) (?E) (?E) (?E) (?E) (T1U) (T1U) (T1U) (?F)
|
|
(T2G) (?F) (?F) (?F) (T2G) (?F) (?F) (T2G) (?F)
|
|
(?F) (?F) (A2U) (?F) (?F) (?F) (EG) (T2G) (T2G)
|
|
(T2G) (EG) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -20.70574 -1.40421 -0.70253 -0.70253 -0.60643
|
|
Alpha virt. eigenvalues -- 0.33610 0.33610 0.35772 0.44890 0.93416
|
|
Alpha virt. eigenvalues -- 0.93416 0.95983 0.95983 0.96733 1.47636
|
|
Alpha virt. eigenvalues -- 1.47636 1.52823 2.32168 2.32168 2.34694
|
|
Alpha virt. eigenvalues -- 2.34694 2.36207 2.36207 2.36705 2.55166
|
|
Alpha virt. eigenvalues -- 2.90230 2.90230 2.95470 2.95470 2.97072
|
|
Alpha virt. eigenvalues -- 4.68836 4.68836 4.76226 5.89608 5.89608
|
|
Alpha virt. eigenvalues -- 5.92616 5.92616 5.94760 5.94760 5.96044
|
|
Alpha virt. eigenvalues -- 5.96044 5.96472 6.92212 6.92212 6.96772
|
|
Alpha virt. eigenvalues -- 6.96772 6.99488 6.99488 7.00385 8.00806
|
|
Alpha virt. eigenvalues -- 8.00806 8.07195 8.07195 8.09288 9.81653
|
|
Alpha virt. eigenvalues -- 14.10871 14.10871 14.14151 14.14151 14.16700
|
|
Alpha virt. eigenvalues -- 14.16700 14.18518 14.18518 14.19609 14.19609
|
|
Alpha virt. eigenvalues -- 14.19973 15.49125 15.49125 15.55902 18.32474
|
|
Alpha virt. eigenvalues -- 18.32474 18.36784 18.36784 18.39854 18.39854
|
|
Alpha virt. eigenvalues -- 18.41694 18.41694 18.42306 18.78863 18.78863
|
|
Alpha virt. eigenvalues -- 18.84029 18.84029 18.87122 18.87122 18.88151
|
|
Alpha virt. eigenvalues -- 21.75202 21.75202 21.81070 21.81070 21.83026
|
|
Alpha virt. eigenvalues -- 59.25986
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O O
|
|
Eigenvalues -- -20.70574 -1.40421 -0.70253 -0.70253 -0.60643
|
|
1 1 O 1S 0.57139 -0.12920 0.00000 0.00000 0.00000
|
|
2 2S -0.42666 0.22634 0.00000 0.00000 0.00000
|
|
3 3S 0.06354 0.00990 0.00000 0.00000 0.00000
|
|
4 4S 0.00082 0.38446 0.00000 0.00000 0.00000
|
|
5 5S 0.00079 0.53681 0.00000 0.00000 0.00000
|
|
6 6S -0.00017 0.20253 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.14869 0.00000
|
|
8 7PY 0.00000 0.00000 0.14386 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.14869
|
|
10 8PX 0.00000 0.00000 0.00000 0.26326 0.00000
|
|
11 8PY 0.00000 0.00000 0.25045 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.26326
|
|
13 9PX 0.00000 0.00000 0.00000 0.38535 0.00000
|
|
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19 11PX 0.00000 0.00000 0.00000 0.10628 0.00000
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20 11PY 0.00000 0.00000 0.15569 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.10628
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 -0.00002 0.00006 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 -0.00006 -0.00364 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00080
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44 16F-1 0.00000 0.00000 0.00044 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00103
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00127 0.00000
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48 16F-3 0.00000 0.00000 0.00056 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00229
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51 17F-1 0.00000 0.00000 0.00120 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00295
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00361 0.00000
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55 17F-3 0.00000 0.00000 0.00155 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00353
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57 18F+1 0.00000 0.00000 0.00000 0.00144 0.00000
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58 18F-1 0.00000 0.00000 0.00229 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00456
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00559 0.00000
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62 18F-3 0.00000 0.00000 0.00296 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 -0.00001 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 -0.00001 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00002
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82 21H+1 0.00000 0.00000 0.00000 0.00001 0.00000
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83 21H-1 0.00000 0.00000 0.00001 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00003
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00002 0.00000
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87 21H-3 0.00000 0.00000 0.00001 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00003
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00004 0.00000
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91 21H-5 0.00000 0.00000 0.00001 0.00000 0.00000
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6 7 8 9 10
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.33610 0.33610 0.35772 0.44890 0.93416
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1 1 O 1S 0.00000 0.00000 0.00000 -0.05392 0.00000
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2 2S 0.00000 0.00000 0.00000 0.15716 0.00000
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3 3S 0.00000 0.00000 0.00000 0.21039 0.00000
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4 4S 0.00000 0.00000 0.00000 -0.45556 0.00000
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5 5S 0.00000 0.00000 0.00000 2.15344 0.00000
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6 6S 0.00000 0.00000 0.00000 -2.12847 0.00000
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7 7PX -0.04607 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 -0.05380 0.00000 0.00000
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9 7PZ 0.00000 -0.04607 0.00000 0.00000 0.00000
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10 8PX -0.16539 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 -0.17992 0.00000 0.00000
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12 8PZ 0.00000 -0.16539 0.00000 0.00000 0.00000
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13 9PX 0.09191 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.07960 0.00000 0.00000
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15 9PZ 0.00000 0.09191 0.00000 0.00000 0.00000
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16 10PX -0.86737 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 -0.89035 0.00000 0.00000
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18 10PZ 0.00000 -0.86737 0.00000 0.00000 0.00000
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19 11PX 1.45055 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 1.44650 0.00000 0.00000
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21 11PZ 0.00000 1.45055 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00023 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01569
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00040 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 -0.00045 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.10955
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 -0.00078 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00547 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.24473
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00947 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 -0.01213 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 1.13438
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 -0.02100 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 -0.00009 0.00000 0.00000 0.00000
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43 16F+1 -0.00003 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 -0.00013 0.00000 0.00000
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45 16F+2 0.00000 -0.00011 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 -0.00013 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 -0.00017 0.00000 0.00000
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49 17F 0 0.00000 -0.00107 0.00000 0.00000 0.00000
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50 17F+1 -0.00044 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 -0.00136 0.00000 0.00000
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52 17F+2 0.00000 -0.00138 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 -0.00169 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 -0.00176 0.00000 0.00000
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56 18F 0 0.00000 0.00086 0.00000 0.00000 0.00000
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57 18F+1 0.00035 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00100 0.00000 0.00000
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59 18F+2 0.00000 0.00111 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00135 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00129 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00001 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00009
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00001 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.00024
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00001 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 -0.00002 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00097
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 -0.00002 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00257
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 -0.00003 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 -0.00001 0.00000 0.00000
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|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V (T2G)--V V
|
|
Eigenvalues -- 0.93416 0.95983 0.95983 0.96733 1.47636
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00051 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00351 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00933 0.00000
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4 4S 0.00000 0.00000 0.00000 -0.02788 0.00000
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5 5S 0.00000 0.00000 0.00000 0.06338 0.00000
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6 6S 0.00000 0.00000 0.00000 -0.04534 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 -0.17151
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00929
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 -1.39908
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 2.35755
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 -1.02440
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 -0.01359 0.00000 0.00000 -0.00792 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 -0.01582 0.00000 0.00000
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25 12D+2 0.00785 0.00000 0.00000 -0.01371 0.00000
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26 12D-2 0.00000 -0.01582 0.00000 0.00000 0.00000
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|
27 13D 0 0.09487 0.00000 0.00000 0.05554 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.11074 0.00000 0.00000
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30 13D+2 -0.05477 0.00000 0.00000 0.09619 0.00000
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|
31 13D-2 0.00000 0.11074 0.00000 0.00000 0.00000
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32 14D 0 -0.21194 0.00000 0.00000 -0.12360 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 -0.24699 0.00000 0.00000
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35 14D+2 0.12236 0.00000 0.00000 -0.21408 0.00000
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36 14D-2 0.00000 -0.24699 0.00000 0.00000 0.00000
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37 15D 0 0.98240 0.00000 0.00000 0.56769 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 15D-1 0.00000 0.00000 1.13551 0.00000 0.00000
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|
40 15D+2 -0.56719 0.00000 0.00000 0.98327 0.00000
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41 15D-2 0.00000 1.13551 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00004
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.00136
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.00528
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00410
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.01587
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|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 -0.00014 0.00000 0.00000 -0.00015 0.00000
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|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
66 19G+2 -0.00013 0.00000 0.00000 -0.00022 0.00000
|
|
67 19G-2 0.00000 -0.00013 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 -0.00024 0.00000 0.00000
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70 19G+4 0.00017 0.00000 0.00000 -0.00029 0.00000
|
|
71 19G-4 0.00000 -0.00034 0.00000 0.00000 0.00000
|
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72 20G 0 0.00153 0.00000 0.00000 0.00158 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00289 0.00000 0.00000
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|
75 20G+2 0.00137 0.00000 0.00000 0.00235 0.00000
|
|
76 20G-2 0.00000 0.00136 0.00000 0.00000 0.00000
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|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00255 0.00000 0.00000
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79 20G+4 -0.00181 0.00000 0.00000 0.00311 0.00000
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80 20G-4 0.00000 0.00360 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 1.47636 1.52823 2.32168 2.32168 2.34694
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.17671 0.00000 0.00000 0.00000
|
|
9 7PZ -0.17151 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.01397 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00929 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -1.40682 0.00000 0.00000 0.00000
|
|
15 9PZ -1.39908 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 2.34806 0.00000 0.00000 0.00000
|
|
18 10PZ 2.35755 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -1.02486 0.00000 0.00000 0.00000
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21 11PZ -1.02440 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 -0.00003 0.00000 0.00000 0.04181 0.00000
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43 16F+1 0.00000 0.00000 0.05120 0.00000 0.00000
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44 16F-1 0.00000 -0.00002 0.00000 0.00000 0.04205
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45 16F+2 -0.00004 0.00000 0.00000 -0.03238 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 -0.01322 0.00000 0.00000
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48 16F-3 0.00000 -0.00002 0.00000 0.00000 -0.03257
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49 17F 0 -0.00334 0.00000 0.00000 -0.17481 0.00000
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50 17F+1 0.00000 0.00000 -0.21410 0.00000 0.00000
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51 17F-1 0.00000 -0.00418 0.00000 0.00000 -0.17586
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52 17F+2 -0.00431 0.00000 0.00000 0.13541 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.05528 0.00000 0.00000
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55 17F-3 0.00000 -0.00540 0.00000 0.00000 0.13622
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56 18F 0 0.01003 0.00000 0.00000 0.88220 0.00000
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57 18F+1 0.00000 0.00000 1.08046 0.00000 0.00000
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58 18F-1 0.00000 0.01274 0.00000 0.00000 0.88270
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59 18F+2 0.01295 0.00000 0.00000 -0.68335 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 -0.27897 0.00000 0.00000
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62 18F-3 0.00000 0.01645 0.00000 0.00000 -0.68373
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00040 0.00000
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82 21H+1 0.00000 0.00000 0.00031 0.00000 0.00000
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83 21H-1 0.00000 0.00001 0.00000 0.00000 0.00075
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84 21H+2 0.00001 0.00000 0.00000 0.00023 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00062 0.00000 0.00000
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87 21H-3 0.00000 0.00001 0.00000 0.00000 0.00035
|
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88 21H+4 0.00000 0.00000 0.00000 -0.00061 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 -0.00032 0.00000 0.00000
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91 21H-5 0.00000 0.00001 0.00000 0.00000 -0.00078
|
|
21 22 23 24 25
|
|
(A2U)--V V V V V
|
|
Eigenvalues -- 2.34694 2.36207 2.36207 2.36705 2.55166
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.16452
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.09792
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3 3S 0.00000 0.00000 0.00000 0.00000 0.87873
|
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4 4S 0.00000 0.00000 0.00000 0.00000 -3.91628
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 4.34734
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -1.65016
|
|
7 7PX 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00244 0.00000
|
|
9 7PZ 0.00000 0.00125 0.00000 0.00000 0.00000
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|
10 8PX 0.00000 0.00000 -0.00539 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.00529 0.00000
|
|
12 8PZ 0.00000 -0.00539 0.00000 0.00000 0.00000
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|
13 9PX 0.00000 0.00000 0.02140 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.02928 0.00000
|
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15 9PZ 0.00000 0.02140 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 -0.03746 0.00000 0.00000
|
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17 10PY 0.00000 0.00000 0.00000 -0.04588 0.00000
|
|
18 10PZ 0.00000 -0.03746 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.01337 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.01752 0.00000
|
|
21 11PZ 0.00000 0.01337 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00121
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00209
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.00724
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.01254
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.01798
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.03114
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.01213
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.02101
|
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.03268 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.01334 0.00000 0.00000
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|
44 16F-1 0.00000 0.00000 0.00000 0.03272 0.00000
|
|
45 16F+2 0.00000 0.04219 0.00000 0.00000 0.00000
|
|
46 16F-2 0.05319 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.05168 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.04224 0.00000
|
|
49 17F 0 0.00000 -0.13667 0.00000 0.00000 0.00000
|
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50 17F+1 0.00000 0.00000 -0.05579 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.13680 0.00000
|
|
52 17F+2 0.00000 -0.17644 0.00000 0.00000 0.00000
|
|
53 17F-2 -0.22245 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.21609 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.17661 0.00000
|
|
56 18F 0 0.00000 0.68387 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.27919 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.68390 0.00000
|
|
59 18F+2 0.00000 0.88287 0.00000 0.00000 0.00000
|
|
60 18F-2 1.11653 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 1.08129 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.88292 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00008
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|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00066 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00069 0.00000
|
|
84 21H+2 0.00000 0.00090 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00057 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00075 0.00000
|
|
88 21H+4 0.00000 0.00078 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00098 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00123 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00100 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 2.90230 2.90230 2.95470 2.95470 2.97072
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00229
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00259
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.02600
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.07926
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.09018
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.04118
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.06991 0.00000 0.00000 0.04072
|
|
23 12D+1 0.08072 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.08130 0.00000
|
|
25 12D+2 0.00000 -0.04036 0.00000 0.00000 0.07053
|
|
26 12D-2 0.00000 0.00000 0.08130 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.16834 0.00000 0.00000 -0.09759
|
|
28 13D+1 -0.19438 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.19518 0.00000
|
|
30 13D+2 0.00000 0.09719 0.00000 0.00000 -0.16902
|
|
31 13D-2 0.00000 0.00000 -0.19518 0.00000 0.00000
|
|
32 14D 0 0.00000 1.32237 0.00000 0.00000 0.76349
|
|
33 14D+1 1.52695 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 1.52730 0.00000
|
|
35 14D+2 0.00000 -0.76347 0.00000 0.00000 1.32241
|
|
36 14D-2 0.00000 0.00000 1.52730 0.00000 0.00000
|
|
37 15D 0 0.00000 -0.78053 0.00000 0.00000 -0.45008
|
|
38 15D+1 -0.90128 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.90048 0.00000
|
|
40 15D+2 0.00000 0.45064 0.00000 0.00000 -0.77957
|
|
41 15D-2 0.00000 0.00000 -0.90048 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00020 0.00000 0.00000 0.00020
|
|
64 19G+1 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00037 0.00000
|
|
66 19G+2 0.00000 0.00018 0.00000 0.00000 0.00030
|
|
67 19G-2 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
68 19G+3 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
70 19G+4 0.00000 -0.00024 0.00000 0.00000 0.00040
|
|
71 19G-4 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00341 0.00000 0.00000 0.00355
|
|
73 20G+1 0.00216 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00648 0.00000
|
|
75 20G+2 0.00000 0.00305 0.00000 0.00000 0.00529
|
|
76 20G-2 0.00000 0.00000 0.00305 0.00000 0.00000
|
|
77 20G+3 0.00571 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00571 0.00000
|
|
79 20G+4 0.00000 -0.00404 0.00000 0.00000 0.00700
|
|
80 20G-4 0.00000 0.00000 0.00808 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 4.68836 4.68836 4.76226 5.89608 5.89608
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.17908 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.18058 0.00000 0.00000
|
|
9 7PZ -0.17908 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -1.63542 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -1.63297 0.00000 0.00000
|
|
12 8PZ -1.63542 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 2.75700 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 2.75576 0.00000 0.00000
|
|
15 9PZ 2.75700 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -1.75847 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -1.75837 0.00000 0.00000
|
|
18 10PZ -1.75847 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.55491 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.55298 0.00000 0.00000
|
|
21 11PZ 0.55491 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 -0.00231 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 -0.00094 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 -0.00284 0.00000 0.00000
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45 16F+2 -0.00298 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 -0.00365 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 -0.00367 0.00000 0.00000
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49 17F 0 0.00743 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00303 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00928 0.00000 0.00000
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52 17F+2 0.00959 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.01174 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.01198 0.00000 0.00000
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56 18F 0 -0.00460 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 -0.00188 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 -0.00575 0.00000 0.00000
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59 18F+2 -0.00594 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 -0.00728 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 -0.00742 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.09102
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64 19G+1 0.00000 0.00000 0.00000 -0.11513 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.08141
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.04352 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.01539
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.78015
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73 20G+1 0.00000 0.00000 0.00000 0.98682 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.69779
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 -0.37298 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.13187
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00002 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00002 0.00000 0.00000
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84 21H+2 0.00002 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00001 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00002 0.00000 0.00000
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88 21H+4 0.00002 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00003 0.00000 0.00000 0.00000
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|
91 21H-5 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 5.92616 5.92616 5.94760 5.94760 5.96044
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00021 0.00000
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23 12D+1 0.00000 0.00000 -0.00024 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00035
|
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25 12D+2 0.00000 0.00000 0.00000 -0.00012 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00325 0.00000
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28 13D+1 0.00000 0.00000 -0.00375 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00523
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30 13D+2 0.00000 0.00000 0.00000 -0.00188 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00405 0.00000
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33 14D+1 0.00000 0.00000 -0.00468 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00668
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35 14D+2 0.00000 0.00000 0.00000 -0.00234 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 -0.00095 0.00000
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38 15D+1 0.00000 0.00000 0.00110 0.00000 0.00000
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|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00160
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40 15D+2 0.00000 0.00000 0.00000 0.00055 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
63 19G 0 0.00000 0.00000 0.00000 0.06906 0.00000
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|
64 19G+1 0.00000 0.00000 -0.04368 0.00000 0.00000
|
|
65 19G-1 0.08158 0.00000 0.00000 0.00000 -0.09274
|
|
66 19G+2 0.00000 0.00000 0.00000 0.06177 0.00000
|
|
67 19G-2 0.00000 -0.11537 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.11555 0.00000 0.00000
|
|
69 19G-3 -0.09250 0.00000 0.00000 0.00000 -0.08179
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.08171 0.00000
|
|
71 19G-4 0.00000 0.04361 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.58982 0.00000
|
|
73 20G+1 0.00000 0.00000 0.37304 0.00000 0.00000
|
|
74 20G-1 -0.69785 0.00000 0.00000 0.00000 0.79134
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.52755 0.00000
|
|
76 20G-2 0.00000 0.98691 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.98696 0.00000 0.00000
|
|
78 20G-3 0.79129 0.00000 0.00000 0.00000 0.69790
|
|
79 20G+4 0.00000 0.00000 0.00000 0.69789 0.00000
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|
80 20G-4 0.00000 -0.37302 0.00000 0.00000 0.00000
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|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 5.96044 5.96472 6.92212 6.92212 6.96772
|
|
1 1 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.00034 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.00035 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.00285 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.00494 0.00000 0.00000 0.00000
|
|
31 13D-2 -0.00523 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00367 0.00000 0.00000 0.00000
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|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.00636 0.00000 0.00000 0.00000
|
|
36 14D-2 -0.00668 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00088 0.00000 0.00000 0.00000
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|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00153 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00160 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.12075 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.14789 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.12091
|
|
45 16F+2 0.00000 0.00000 0.09354 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.03819 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.09365
|
|
49 17F 0 0.00000 0.00000 1.08207 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 1.32526 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 1.08205
|
|
52 17F+2 0.00000 0.00000 -0.83817 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 -0.34218 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.83815
|
|
56 18F 0 0.00000 0.00000 -0.52880 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.64765 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.52807
|
|
59 18F+2 0.00000 0.00000 0.40961 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.16722 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.40904
|
|
63 19G 0 0.00000 -0.04638 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.06915 0.00000 0.00000 0.00000
|
|
67 19G-2 -0.04372 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.09147 0.00000 0.00000 0.00000
|
|
71 19G-4 -0.11567 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.39567 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.58984 0.00000 0.00000 0.00000
|
|
76 20G-2 0.37304 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.78028 0.00000 0.00000 0.00000
|
|
80 20G-4 0.98698 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00170 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00132 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00323
|
|
84 21H+2 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00265 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00150
|
|
88 21H+4 0.00000 0.00000 -0.00259 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 -0.00137 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 -0.00335
|
|
46 47 48 49 50
|
|
(A2U)--V V V V (T2G)--V
|
|
Eigenvalues -- 6.96772 6.99488 6.99488 7.00385 8.00806
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.00134 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.00111 0.00000
|
|
9 7PZ 0.00000 -0.00134 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.01250 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.01645 0.00000
|
|
12 8PZ 0.00000 0.01250 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.02669 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -0.03198 0.00000
|
|
15 9PZ 0.00000 -0.02669 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.01631 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.02127 0.00000
|
|
18 10PZ 0.00000 0.01631 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.00520 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.00610 0.00000
|
|
21 11PZ 0.00000 -0.00520 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.12095
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 1.64035
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -1.44512
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.52811
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.09371 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.03826 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.09372 0.00000
|
|
45 16F+2 0.00000 -0.12098 0.00000 0.00000 0.00000
|
|
46 16F-2 -0.15294 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.14817 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.12100 0.00000
|
|
49 17F 0 0.00000 0.83809 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.34215 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.83807 0.00000
|
|
52 17F+2 0.00000 1.08198 0.00000 0.00000 0.00000
|
|
53 17F-2 1.36869 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 1.32514 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 1.08195 0.00000
|
|
56 18F 0 0.00000 -0.40870 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.16685 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.40857 0.00000
|
|
59 18F+2 0.00000 -0.52763 0.00000 0.00000 0.00000
|
|
60 18F-2 -0.66797 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.64622 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.52747 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00100
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00265
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00064
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00170
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00283 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00073 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00299 0.00000
|
|
84 21H+2 0.00000 0.00387 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00245 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00237 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00323 0.00000
|
|
88 21H+4 0.00000 0.00335 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00424 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00530 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00433 0.00000
|
|
51 52 53 54 55
|
|
(EG)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 8.00806 8.07195 8.07195 8.09288 9.81653
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00170 0.11969
|
|
2 2S 0.00000 0.00000 0.00000 0.00131 -1.44256
|
|
3 3S 0.00000 0.00000 0.00000 0.00941 -4.61509
|
|
4 4S 0.00000 0.00000 0.00000 -0.02837 5.18304
|
|
5 5S 0.00000 0.00000 0.00000 0.02755 -2.95621
|
|
6 6S 0.00000 0.00000 0.00000 -0.00850 0.85891
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.10475 0.00000 0.00000 -0.06016 -0.00275
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.12048 0.00000 0.00000 0.00000
|
|
25 12D+2 0.06047 0.00000 0.00000 -0.10420 -0.00477
|
|
26 12D-2 0.00000 0.00000 -0.12048 0.00000 0.00000
|
|
27 13D 0 1.42058 0.00000 0.00000 0.81978 0.00337
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 1.63979 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.82017 0.00000 0.00000 1.41990 0.00584
|
|
31 13D-2 0.00000 0.00000 1.63979 0.00000 0.00000
|
|
32 14D 0 -1.25151 0.00000 0.00000 -0.72212 -0.00354
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -1.44443 0.00000 0.00000 0.00000
|
|
35 14D+2 0.72256 0.00000 0.00000 -1.25075 -0.00612
|
|
36 14D-2 0.00000 0.00000 -1.44443 0.00000 0.00000
|
|
37 15D 0 0.45736 0.00000 0.00000 0.26341 0.00172
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.52713 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.26406 0.00000 0.00000 0.45623 0.00297
|
|
41 15D-2 0.00000 0.00000 0.52713 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00158 0.00000 0.00000 0.00165 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00301 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00142 0.00000 0.00000 0.00245 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00142 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00265 0.00000 0.00000 0.00000
|
|
70 19G+4 -0.00187 0.00000 0.00000 0.00325 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00375 0.00000 0.00000
|
|
72 20G 0 0.00102 0.00000 0.00000 0.00103 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00190 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00091 0.00000 0.00000 0.00154 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00089 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00167 0.00000 0.00000 0.00000
|
|
79 20G+4 -0.00120 0.00000 0.00000 0.00204 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00236 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V (EU)--V V
|
|
Eigenvalues -- 14.10871 14.10871 14.14151 14.14151 14.16700
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00085
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.00444
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00115
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00139
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.00036
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.70156 0.00000 0.00000 0.00000
|
|
82 21H+1 0.90571 0.00000 0.00000 0.00000 0.40504
|
|
83 21H-1 0.00000 0.00000 -0.57282 0.00000 0.00000
|
|
84 21H+2 0.00000 -0.68465 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.86603 0.00000
|
|
86 21H+3 -0.41926 0.00000 0.00000 0.00000 0.81250
|
|
87 21H-3 0.00000 0.00000 0.79550 0.00000 0.00000
|
|
88 21H+4 0.00000 0.19764 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.50000 0.00000
|
|
90 21H+5 0.06250 0.00000 0.00000 0.00000 -0.41926
|
|
91 21H-5 0.00000 0.00000 -0.19764 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V (EU)--V V V V
|
|
Eigenvalues -- 14.16700 14.18518 14.18518 14.19609 14.19609
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
10 8PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
13 9PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
16 10PX 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
19 11PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.00070 0.00000 0.00000 0.00000 0.00096
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00039 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.00104 0.00000 0.00000
|
|
45 16F+2 0.00054 0.00000 0.00000 0.00000 0.00124
|
|
46 16F-2 0.00000 0.00131 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00152 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00080 0.00000 0.00000
|
|
49 17F 0 0.00363 0.00000 0.00000 0.00000 -0.00504
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.00206 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00544 0.00000 0.00000
|
|
52 17F+2 -0.00281 0.00000 0.00000 0.00000 -0.00650
|
|
53 17F-2 0.00000 -0.00688 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 -0.00797 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.00421 0.00000 0.00000
|
|
56 18F 0 -0.00113 0.00000 0.00000 0.00000 0.00158
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.00170 0.00000 0.00000
|
|
59 18F+2 0.00088 0.00000 0.00000 0.00000 0.00204
|
|
60 18F-2 0.00000 0.00215 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00249 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00132 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 -0.52291 0.00000 0.00000 0.00000 0.48411
|
|
82 21H+1 0.00000 0.00000 0.00000 0.12500 0.00000
|
|
83 21H-1 0.00000 0.00000 -0.66143 0.00000 0.00000
|
|
84 21H+2 -0.30618 0.00000 0.00000 0.00000 0.66143
|
|
85 21H-2 0.00000 0.49999 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.40504 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.30618 0.00000 0.00000
|
|
88 21H+4 0.79549 0.00000 0.00000 0.00000 0.57281
|
|
89 21H-4 0.00000 0.86601 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.90569 0.00000
|
|
91 21H-5 0.00000 0.00000 0.68464 0.00000 0.00000
|
|
66 67 68 69 70
|
|
V (T1U)--V (T1U)--V (T1U)--V V
|
|
Eigenvalues -- 14.19973 15.49125 15.49125 15.55902 18.32474
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -1.61543 0.00000 0.00000
|
|
8 7PY 0.00003 0.00000 0.00000 -1.61490 0.00000
|
|
9 7PZ 0.00000 -1.61543 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 2.42107 0.00000 0.00000
|
|
11 8PY -0.00006 0.00000 0.00000 2.42298 0.00000
|
|
12 8PZ 0.00000 2.42107 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -1.87373 0.00000 0.00000
|
|
14 9PY 0.00007 0.00000 0.00000 -1.87453 0.00000
|
|
15 9PZ 0.00000 -1.87373 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.92447 0.00000 0.00000
|
|
17 10PY -0.00004 0.00000 0.00000 0.92424 0.00000
|
|
18 10PZ 0.00000 0.92447 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.28031 0.00000 0.00000
|
|
20 11PY 0.00001 0.00000 0.00000 -0.28005 0.00000
|
|
21 11PZ 0.00000 -0.28031 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00370 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00151 0.00000 0.00000
|
|
44 16F-1 0.00101 0.00000 0.00000 0.00460 0.00000
|
|
45 16F+2 0.00000 0.00478 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00585 0.00000 0.00000
|
|
48 16F-3 0.00130 0.00000 0.00000 0.00593 0.00000
|
|
49 17F 0 0.00000 -0.00333 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.00136 0.00000 0.00000
|
|
51 17F-1 -0.00531 0.00000 0.00000 -0.00411 0.00000
|
|
52 17F+2 0.00000 -0.00430 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.00526 0.00000 0.00000
|
|
55 17F-3 -0.00686 0.00000 0.00000 -0.00531 0.00000
|
|
56 18F 0 0.00000 0.00142 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
58 18F-1 0.00166 0.00000 0.00000 0.00175 0.00000
|
|
59 18F+2 0.00000 0.00183 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00224 0.00000 0.00000
|
|
62 18F-3 0.00215 0.00000 0.00000 0.00225 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 1.06910
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.40408
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.42710
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.16143
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.48411 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.52290 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.70155 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(T2G)--V V V V (T2G)--V
|
|
Eigenvalues -- 18.32474 18.36784 18.36784 18.39854 18.39854
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00239
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.00276 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00138
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00120
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.00139 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00069
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00082
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00095 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.84520 0.00000 0.00000 0.00000 -0.63888
|
|
64 19G+1 0.00000 0.00000 0.00000 0.40406 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.75595 0.00000 0.00000
|
|
66 19G+2 -0.75597 0.00000 0.00000 0.00000 -0.57143
|
|
67 19G-2 0.00000 1.06907 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 1.06905 0.00000
|
|
69 19G-3 0.00000 0.00000 0.85717 0.00000 0.00000
|
|
70 19G+4 0.14286 0.00000 0.00000 0.00000 0.75593
|
|
71 19G-4 0.00000 -0.40407 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.33765 0.00000 0.00000 0.00000 0.25502
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.16129 0.00000
|
|
74 20G-1 0.00000 0.00000 0.30185 0.00000 0.00000
|
|
75 20G+2 0.30201 0.00000 0.00000 0.00000 0.22809
|
|
76 20G-2 0.00000 -0.42688 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 -0.42672 0.00000
|
|
78 20G-3 0.00000 0.00000 -0.34227 0.00000 0.00000
|
|
79 20G+4 -0.05707 0.00000 0.00000 0.00000 -0.30174
|
|
80 20G-4 0.00000 0.16135 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V V (T2G)--V V V
|
|
Eigenvalues -- 18.41694 18.41694 18.42306 18.78863 18.78863
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.00212 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.00388 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.00367 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.00388 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.00109 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.00198 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.00189 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.00198 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00137 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00130 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00137 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 -0.00019 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
41 15D-2 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 1.05342
|
|
43 16F+1 0.00000 0.00000 0.00000 1.29017 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.81598
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.33312 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.74217
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.90897 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.57488
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.23469 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.25961
|
|
57 18F+1 0.00000 0.00000 0.00000 0.31795 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.20109
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 -0.08210 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.42856 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.85713 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.63886 0.00000 0.00000
|
|
67 19G-2 0.00000 0.40406 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.75592 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.84514 0.00000 0.00000
|
|
71 19G-4 0.00000 1.06903 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 -0.17102 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 -0.34206 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.25494 0.00000 0.00000
|
|
76 20G-2 0.00000 -0.16125 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 -0.30167 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.33725 0.00000 0.00000
|
|
80 20G-4 0.00000 -0.42663 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
V (A2U)--V V V V
|
|
Eigenvalues -- 18.84029 18.84029 18.87122 18.87122 18.88151
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00646 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00815
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00646 0.00000
|
|
10 8PX 0.00000 0.00000 -0.01424 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.01740
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.01424 0.00000
|
|
13 9PX 0.00000 0.00000 0.01197 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.01510
|
|
15 9PZ 0.00000 0.00000 0.00000 0.01197 0.00000
|
|
16 10PX 0.00000 0.00000 -0.00614 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.00732
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.00614 0.00000
|
|
19 11PX 0.00000 0.00000 0.00172 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00222
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00172 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.81593 0.00000
|
|
43 16F+1 0.00000 0.00000 0.33310 0.00000 0.00000
|
|
44 16F-1 1.05339 0.00000 0.00000 0.00000 0.81592
|
|
45 16F+2 0.00000 0.00000 0.00000 1.05336 0.00000
|
|
46 16F-2 0.00000 1.33245 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 1.29010 0.00000 0.00000
|
|
48 16F-3 -0.81596 0.00000 0.00000 0.00000 1.05335
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.57461 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.23458 0.00000 0.00000
|
|
51 17F-1 -0.74195 0.00000 0.00000 0.00000 -0.57457
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.74181 0.00000
|
|
53 17F-2 0.00000 -0.93850 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.90853 0.00000 0.00000
|
|
55 17F-3 0.57471 0.00000 0.00000 0.00000 -0.74176
|
|
56 18F 0 0.00000 0.00000 0.00000 0.20082 0.00000
|
|
57 18F+1 0.00000 0.00000 0.08199 0.00000 0.00000
|
|
58 18F-1 0.25940 0.00000 0.00000 0.00000 0.20079
|
|
59 18F+2 0.00000 0.00000 0.00000 0.25926 0.00000
|
|
60 18F-2 0.00000 0.32811 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.31753 0.00000 0.00000
|
|
62 18F-3 -0.20093 0.00000 0.00000 0.00000 0.25922
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
83 21H-1 -0.00031 0.00000 0.00000 0.00000 -0.00028
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.00037 0.00000
|
|
85 21H-2 0.00000 -0.00024 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
87 21H-3 -0.00014 0.00000 0.00000 0.00000 -0.00031
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.00032 0.00000
|
|
89 21H-4 0.00000 -0.00041 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 -0.00051 0.00000 0.00000
|
|
91 21H-5 0.00032 0.00000 0.00000 0.00000 -0.00041
|
|
86 87 88 89 90
|
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 21.75202 21.75202 21.81070 21.81070 21.83026
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00487
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.01583
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.01822
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.01022
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00305
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 1.35077 0.00000 0.00000 0.00000 0.77986
|
|
23 12D+1 0.00000 1.55973 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 1.55974 0.00000 0.00000
|
|
25 12D+2 -0.77987 0.00000 0.00000 0.00000 1.35077
|
|
26 12D-2 0.00000 0.00000 0.00000 1.55974 0.00000
|
|
27 13D 0 -1.34869 0.00000 0.00000 0.00000 -0.77893
|
|
28 13D+1 0.00000 -1.55733 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -1.55773 0.00000 0.00000
|
|
30 13D+2 0.77866 0.00000 0.00000 0.00000 -1.34915
|
|
31 13D-2 0.00000 0.00000 0.00000 -1.55773 0.00000
|
|
32 14D 0 0.71604 0.00000 0.00000 0.00000 0.41331
|
|
33 14D+1 0.00000 0.82681 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.82667 0.00000 0.00000
|
|
35 14D+2 -0.41340 0.00000 0.00000 0.00000 0.71588
|
|
36 14D-2 0.00000 0.00000 0.00000 0.82667 0.00000
|
|
37 15D 0 -0.23641 0.00000 0.00000 0.00000 -0.13639
|
|
38 15D+1 0.00000 -0.27299 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 -0.27283 0.00000 0.00000
|
|
40 15D+2 0.13649 0.00000 0.00000 0.00000 -0.23623
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.27283 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00123 0.00000 0.00000 0.00000 0.00127
|
|
64 19G+1 0.00000 0.00078 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00232 0.00000 0.00000
|
|
66 19G+2 0.00110 0.00000 0.00000 0.00000 0.00189
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00109 0.00000
|
|
68 19G+3 0.00000 0.00206 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00205 0.00000 0.00000
|
|
70 19G+4 -0.00145 0.00000 0.00000 0.00000 0.00250
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00289 0.00000
|
|
72 20G 0 -0.00044 0.00000 0.00000 0.00000 -0.00046
|
|
73 20G+1 0.00000 -0.00028 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.00083 0.00000 0.00000
|
|
75 20G+2 -0.00040 0.00000 0.00000 0.00000 -0.00068
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.00039 0.00000
|
|
77 20G+3 0.00000 -0.00074 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 -0.00074 0.00000 0.00000
|
|
79 20G+4 0.00052 0.00000 0.00000 0.00000 -0.00090
|
|
80 20G-4 0.00000 0.00000 0.00000 -0.00104 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91
|
|
(A1G)--V
|
|
Eigenvalues -- 59.25986
|
|
1 1 O 1S 2.55604
|
|
2 2S 4.52428
|
|
3 3S 4.22919
|
|
4 4S -3.02407
|
|
5 5S 1.51111
|
|
6 6S -0.43677
|
|
7 7PX 0.00000
|
|
8 7PY 0.00000
|
|
9 7PZ 0.00000
|
|
10 8PX 0.00000
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000
|
|
13 9PX 0.00000
|
|
14 9PY 0.00000
|
|
15 9PZ 0.00000
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000
|
|
18 10PZ 0.00000
|
|
19 11PX 0.00000
|
|
20 11PY 0.00000
|
|
21 11PZ 0.00000
|
|
22 12D 0 0.00005
|
|
23 12D+1 0.00000
|
|
24 12D-1 0.00000
|
|
25 12D+2 0.00009
|
|
26 12D-2 0.00000
|
|
27 13D 0 -0.00025
|
|
28 13D+1 0.00000
|
|
29 13D-1 0.00000
|
|
30 13D+2 -0.00044
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00025
|
|
33 14D+1 0.00000
|
|
34 14D-1 0.00000
|
|
35 14D+2 0.00044
|
|
36 14D-2 0.00000
|
|
37 15D 0 -0.00011
|
|
38 15D+1 0.00000
|
|
39 15D-1 0.00000
|
|
40 15D+2 -0.00020
|
|
41 15D-2 0.00000
|
|
42 16F 0 0.00000
|
|
43 16F+1 0.00000
|
|
44 16F-1 0.00000
|
|
45 16F+2 0.00000
|
|
46 16F-2 0.00000
|
|
47 16F+3 0.00000
|
|
48 16F-3 0.00000
|
|
49 17F 0 0.00000
|
|
50 17F+1 0.00000
|
|
51 17F-1 0.00000
|
|
52 17F+2 0.00000
|
|
53 17F-2 0.00000
|
|
54 17F+3 0.00000
|
|
55 17F-3 0.00000
|
|
56 18F 0 0.00000
|
|
57 18F+1 0.00000
|
|
58 18F-1 0.00000
|
|
59 18F+2 0.00000
|
|
60 18F-2 0.00000
|
|
61 18F+3 0.00000
|
|
62 18F-3 0.00000
|
|
63 19G 0 0.00000
|
|
64 19G+1 0.00000
|
|
65 19G-1 0.00000
|
|
66 19G+2 0.00000
|
|
67 19G-2 0.00000
|
|
68 19G+3 0.00000
|
|
69 19G-3 0.00000
|
|
70 19G+4 0.00000
|
|
71 19G-4 0.00000
|
|
72 20G 0 0.00000
|
|
73 20G+1 0.00000
|
|
74 20G-1 0.00000
|
|
75 20G+2 0.00000
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000
|
|
78 20G-3 0.00000
|
|
79 20G+4 0.00000
|
|
80 20G-4 0.00000
|
|
81 21H 0 0.00000
|
|
82 21H+1 0.00000
|
|
83 21H-1 0.00000
|
|
84 21H+2 0.00000
|
|
85 21H-2 0.00000
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.00000
|
|
88 21H+4 0.00000
|
|
89 21H-4 0.00000
|
|
90 21H+5 0.00000
|
|
91 21H-5 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.34318
|
|
2 2S -0.27303 0.23327
|
|
3 3S 0.03503 -0.02487 0.00414
|
|
4 4S -0.04920 0.08667 0.00386 0.14781
|
|
5 5S -0.06890 0.12116 0.00536 0.20638 0.28816
|
|
6 6S -0.02626 0.04591 0.00199 0.07787 0.10872
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00001 0.00000 0.00000 0.00001
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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51 17F-1 0.00000
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52 17F+2 0.00000 0.00001
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53 17F-2 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00001
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00001 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00001 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00002 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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56 18F 0 0.00001
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57 18F+1 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00001
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59 18F+2 0.00002 0.00000 0.00000 0.00002
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00001 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00001 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
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61 18F+3 0.00003
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62 18F-3 0.00000 0.00001
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63 19G 0 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 67 68 69 70
|
|
66 19G+2 0.00000
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67 19G-2 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 72 73 74 75
|
|
71 19G-4 0.00000
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72 20G 0 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 20G-2 0.00000
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|
77 20G+3 0.00000 0.00000
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|
78 20G-3 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 21H 0 0.00000
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|
82 21H+1 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.00000 0.00000
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|
88 21H+4 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91
|
|
91 21H-5 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.34318
|
|
2 2S -0.27303 0.23327
|
|
3 3S 0.03503 -0.02487 0.00414
|
|
4 4S -0.04920 0.08667 0.00386 0.14781
|
|
5 5S -0.06890 0.12116 0.00536 0.20638 0.28816
|
|
6 6S -0.02626 0.04591 0.00199 0.07787 0.10872
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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51 17F-1 0.00000
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52 17F+2 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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56 18F 0 0.00000
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57 18F+1 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00001
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59 18F+2 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00001 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 18F+3 0.00000
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|
62 18F-3 0.00000 0.00001
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63 19G 0 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000
|
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 19G+2 0.00000
|
|
67 19G-2 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 19G-4 0.00000
|
|
72 20G 0 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 21H 0 0.00000
|
|
82 21H+1 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91
|
|
91 21H-5 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.68636
|
|
2 2S 0.45665 0.46654
|
|
3 3S 0.03357 0.04021 0.00827
|
|
4 4S -0.02711 -0.09290 0.00668 0.29563
|
|
5 5S -0.02027 -0.07457 0.00626 0.35568 0.57632
|
|
6 6S -0.00395 -0.01494 0.00133 0.08941 0.18638
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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56 18F 0 0.00001
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
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61 18F+3 0.00003
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62 18F-3 0.00000 0.00002
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63 19G 0 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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66 67 68 69 70
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66 19G+2 0.00000
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67 19G-2 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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71 72 73 74 75
|
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71 19G-4 0.00000
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72 20G 0 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
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76 20G-2 0.00000
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77 20G+3 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 82 83 84 85
|
|
81 21H 0 0.00000
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82 21H+1 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000
|
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84 21H+2 0.00000 0.00000 0.00000 0.00000
|
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 21H+3 0.00000
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87 21H-3 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000
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|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91
|
|
91 21H-5 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.12524 0.56262 0.56262 0.00000
|
|
2 2S 0.78098 0.39049 0.39049 0.00000
|
|
3 3S 0.09631 0.04816 0.04816 0.00000
|
|
4 4S 0.62738 0.31369 0.31369 0.00000
|
|
5 5S 1.02980 0.51490 0.51490 0.00000
|
|
6 6S 0.34026 0.17013 0.17013 0.00000
|
|
7 7PX 0.07682 0.07682 0.00000 0.07682
|
|
8 7PY 0.14333 0.07166 0.07166 0.00000
|
|
9 7PZ 0.07682 0.07682 0.00000 0.07682
|
|
10 8PX 0.21542 0.21542 0.00000 0.21542
|
|
11 8PY 0.39802 0.19901 0.19901 0.00000
|
|
12 8PZ 0.21542 0.21542 0.00000 0.21542
|
|
13 9PX 0.36391 0.36391 0.00000 0.36391
|
|
14 9PY 0.67843 0.33922 0.33922 0.00000
|
|
15 9PZ 0.36391 0.36391 0.00000 0.36391
|
|
16 10PX 0.28499 0.28499 0.00000 0.28499
|
|
17 10PY 0.59439 0.29720 0.29720 0.00000
|
|
18 10PZ 0.28499 0.28499 0.00000 0.28499
|
|
19 11PX 0.05878 0.05878 0.00000 0.05878
|
|
20 11PY 0.18577 0.09289 0.09289 0.00000
|
|
21 11PZ 0.05878 0.05878 0.00000 0.05878
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00001 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00003 0.00001 0.00001 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00001 0.00001 0.00000 0.00001
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00001 0.00001 0.00000 0.00001
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00001 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00002 0.00002 0.00000 0.00002
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00003 0.00003 0.00000 0.00003
|
|
55 17F-3 0.00001 0.00001 0.00001 0.00000
|
|
56 18F 0 0.00002 0.00002 0.00000 0.00002
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00001 0.00001 0.00001 0.00000
|
|
59 18F+2 0.00003 0.00003 0.00000 0.00003
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00004 0.00004 0.00000 0.00004
|
|
62 18F-3 0.00002 0.00001 0.00001 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 O 8.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 O 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O 0.000000 2.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 11.1894
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.6049 YY= -5.8404 ZZ= -4.6049
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.4118 YY= -0.8237 ZZ= 0.4118
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -3.0659 YYYY= -4.8431 ZZZZ= -3.0659 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.3185 XXZZ= -1.0220 YYZZ= -1.3185
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.780706321538D+02 KE= 7.481253978049D+01
|
|
Symmetry AG KE= 6.464397643763D+01
|
|
Symmetry B1G KE= 3.816797840443D-37
|
|
Symmetry B2G KE=-4.969146136418D-54
|
|
Symmetry B3G KE= 3.816797840445D-37
|
|
Symmetry AU KE= 3.690547725691D-36
|
|
Symmetry B1U KE= 2.629596455838D+00
|
|
Symmetry B2U KE= 4.909370431179D+00
|
|
Symmetry B3U KE= 2.629596455838D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -20.705738 29.223473
|
|
2 (A1G)--O -1.404215 3.098516
|
|
3 O -0.702528 2.454685
|
|
4 O -0.702528 2.629596
|
|
5 O -0.606428 2.629596
|
|
6 V 0.336100 0.665602
|
|
7 V 0.336100 0.665602
|
|
8 V 0.357722 0.763808
|
|
9 (T2G)--V 0.448905 1.256553
|
|
10 (T2G)--V 0.934157 1.153934
|
|
11 (T2G)--V 0.934157 1.153934
|
|
12 (T2G)--V 0.959828 1.153727
|
|
13 (T2G)--V 0.959828 1.153727
|
|
14 (T2G)--V 0.967331 1.153896
|
|
15 V 1.476365 2.942006
|
|
16 V 1.476365 2.942006
|
|
17 V 1.528227 3.030936
|
|
18 V 2.321678 2.529351
|
|
19 V 2.321678 2.529351
|
|
20 V 2.346942 2.529009
|
|
21 (A2U)--V 2.346942 2.529009
|
|
22 V 2.362070 2.528520
|
|
23 V 2.362070 2.528520
|
|
24 V 2.367055 2.528573
|
|
25 V 2.551663 5.608002
|
|
26 V 2.902296 3.846382
|
|
27 V 2.902296 3.846382
|
|
28 V 2.954696 3.847033
|
|
29 V 2.954696 3.847033
|
|
30 V 2.970723 3.847391
|
|
31 V 4.688361 8.234825
|
|
32 V 4.688361 8.234825
|
|
33 V 4.762259 8.241594
|
|
34 V 5.896081 6.320801
|
|
35 V 5.896081 6.320801
|
|
36 V 5.926159 6.320684
|
|
37 V 5.926159 6.320684
|
|
38 V 5.947597 6.320549
|
|
39 V 5.947597 6.320549
|
|
40 V 5.960444 6.320446
|
|
41 V 5.960444 6.320446
|
|
42 V 5.964724 6.320408
|
|
43 V 6.922120 7.931949
|
|
44 V 6.922120 7.931949
|
|
45 V 6.967715 7.932157
|
|
46 (A2U)--V 6.967715 7.932157
|
|
47 V 6.994883 7.931969
|
|
48 V 6.994883 7.931969
|
|
49 V 7.003855 7.932070
|
|
50 (T2G)--V 8.008060 10.469552
|
|
51 (EG)--V 8.008060 10.469552
|
|
52 (T2G)--V 8.071945 10.470788
|
|
53 (T2G)--V 8.071945 10.470788
|
|
54 (EG)--V 8.092883 10.470906
|
|
55 (A1G)--V 9.816526 20.031853
|
|
56 V 14.108710 15.073500
|
|
57 V 14.108710 15.073500
|
|
58 V 14.141513 15.073500
|
|
59 (EU)--V 14.141513 15.073500
|
|
60 V 14.166997 15.073417
|
|
61 V 14.166997 15.073417
|
|
62 (EU)--V 14.185185 15.073313
|
|
63 V 14.185185 15.073313
|
|
64 V 14.196093 15.073233
|
|
65 V 14.196093 15.073233
|
|
66 V 14.199728 15.073204
|
|
67 (T1U)--V 15.491253 27.536858
|
|
68 (T1U)--V 15.491253 27.536858
|
|
69 (T1U)--V 15.559022 27.517690
|
|
70 V 18.324743 20.462402
|
|
71 (T2G)--V 18.324743 20.462402
|
|
72 V 18.367837 20.462520
|
|
73 V 18.367837 20.462520
|
|
74 V 18.398541 20.462566
|
|
75 (T2G)--V 18.398541 20.462566
|
|
76 V 18.416936 20.462578
|
|
77 V 18.416936 20.462578
|
|
78 (T2G)--V 18.423063 20.462580
|
|
79 V 18.788629 22.291307
|
|
80 V 18.788629 22.291307
|
|
81 V 18.840285 22.291545
|
|
82 (A2U)--V 18.840285 22.291545
|
|
83 V 18.871218 22.291587
|
|
84 V 18.871218 22.291587
|
|
85 V 18.881512 22.291639
|
|
86 (EG)--V 21.752020 28.326747
|
|
87 (T2G)--V 21.752020 28.326747
|
|
88 (T2G)--V 21.810704 28.325157
|
|
89 (T2G)--V 21.810704 28.325157
|
|
90 (EG)--V 21.830261 28.324472
|
|
91 (A1G)--V 59.259860 126.210544
|
|
Total kinetic energy from orbitals= 8.007173269216D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 2.070306 -4.140613 2.070306
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -4.1406 299.612 106.909 99.940 0.0000 1.0000 0.0000
|
|
1 O(17) Bbb 2.0703 -149.806 -53.454 -49.970 1.0000 0.0000 0.0000
|
|
Bcc 2.0703 -149.806 -53.454 -49.970 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Apr 1 16:13:38 2019, MaxMem= 13421772800 cpu: 15.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC1\CC-pV5Z\O1(3)\LOOS\01-Apr-2019\0
|
|
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint\\G2\\0
|
|
,3\O\\Version=ES64L-G09RevD.01\HF=-74.8122304\MP2=-75.0183263\MP3=-75.
|
|
0316893\PUHF=-74.8122304\PMP2-0=-75.0183263\MP4SDQ=-75.031993\CCSD=-75
|
|
.0321536\CCSD(T)=-75.0364725\RMSD=8.355e-09\PG=OH [O(O1)]\\@
|
|
|
|
|
|
THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH.
|
|
|
|
-- GOETHE
|
|
Job cpu time: 0 days 3 hours 28 minutes 50.6 seconds.
|
|
File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Apr 1 16:13:38 2019.
|