2019-04-01 13:38:24 +02:00
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Entering Gaussian System, Link 0=g09
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Input=Be.inp
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Output=Be.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-61995.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 61996.
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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) 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=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 2.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Be
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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= 9
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AtmWgt= 9.0121825
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 5.2880000
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NMagM= -1.1779000
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AtZNuc= 4.0000000
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Leave Link 101 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 1.4
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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 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Be
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Framework group OH[O(Be)]
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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 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 0.8
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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 Be1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.5462000000D+05 0.3965424952D-04
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0.8180000000D+04 0.2800072074D-03
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0.1862000000D+04 0.1466733318D-02
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0.5273000000D+03 0.6076734959D-02
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0.1720000000D+03 0.2198973524D-01
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0.6210000000D+02 0.6660654073D-01
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0.2421000000D+02 0.1766726585D+00
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0.9993000000D+01 0.3471968820D+00
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0.4305000000D+01 0.4933554283D+00
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Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1862000000D+04 0.2417052975D-04
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0.1720000000D+03 0.2048571547D-03
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0.6210000000D+02 -0.1665383543D-02
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0.2421000000D+02 -0.6521590207D-02
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0.9993000000D+01 -0.5889855625D-01
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0.4305000000D+01 -0.1898516949D+00
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0.1921000000D+01 -0.7823501817D+00
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.8663000000D+00 0.1000000000D+01
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Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.2475000000D+00 0.1000000000D+01
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Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.1009000000D+00 0.1000000000D+01
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Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.4129000000D-01 0.1000000000D+01
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Atom Be1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.4375000000D+02 0.7374777917D-02
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0.1033000000D+02 0.5601569072D-01
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0.3226000000D+01 0.2391501837D+00
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0.1127000000D+01 0.7900915312D+00
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Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.4334000000D+00 0.1000000000D+01
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Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.1808000000D+00 0.1000000000D+01
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Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.7827000000D-01 0.1000000000D+01
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Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.3372000000D-01 0.1000000000D+01
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Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.1635000000D+01 0.1000000000D+01
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Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.7410000000D+00 0.1000000000D+01
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Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.3350000000D+00 0.1000000000D+01
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Atom Be1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
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0.1519000000D+00 0.1000000000D+01
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Atom Be1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
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0.6860000000D+00 0.1000000000D+01
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Atom Be1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
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0.4010000000D+00 0.1000000000D+01
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Atom Be1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
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0.2350000000D+00 0.1000000000D+01
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Atom Be1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
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0.6030000000D+00 0.1000000000D+01
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Atom Be1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
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0.3240000000D+00 0.1000000000D+01
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Atom Be1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
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0.5100000000D+00 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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2 alpha electrons 2 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 13:37:59 2019, MaxMem= 13421772800 cpu: 1.5
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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= 3.44D-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 13:37:59 2019, MaxMem= 13421772800 cpu: 6.3
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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 13:38:00 2019, MaxMem= 13421772800 cpu: 1.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -14.5160776946844
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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)
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Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
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|
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
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(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U)
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(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1G)
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(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
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(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G)
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(T2G) (T2G) (T2G) (EG) (EG) (EU) (EU) (T2U) (T2U)
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(T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
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(T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G)
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(EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U)
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(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
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The electronic state of the initial guess is 1-A1G.
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Leave Link 401 at Mon Apr 1 13:38:01 2019, MaxMem= 13421772800 cpu: 20.9
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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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E= -14.5669916524007
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DIIS: error= 4.92D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -14.5669916524007 IErMin= 1 ErrMin= 4.92D-02
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ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02
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IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-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= 0.373 Goal= None Shift= 0.000
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GapD= 0.373 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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|
RMSDP=6.29D-04 MaxDP=2.81D-02 OVMax= 1.94D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -14.5698522105833 Delta-E= -0.002860558183 Rises=F Damp=T
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DIIS: error= 2.63D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -14.5698522105833 IErMin= 2 ErrMin= 2.63D-02
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ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.87D-02
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IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01
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|
|
Coeff-Com: -0.114D+01 0.214D+01
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|
Coeff-En: 0.000D+00 0.100D+01
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|
Coeff: -0.837D+00 0.184D+01
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|
|
Gap= 0.348 Goal= None Shift= 0.000
|
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|
|
RMSDP=4.68D-04 MaxDP=2.61D-02 DE=-2.86D-03 OVMax= 4.29D-03
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|
Cycle 3 Pass 1 IDiag 1:
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|
E= -14.5730059509022 Delta-E= -0.003153740319 Rises=F Damp=F
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|
DIIS: error= 5.30D-04 at cycle 3 NSaved= 3.
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|
NSaved= 3 IEnMin= 3 EnMin= -14.5730059509022 IErMin= 3 ErrMin= 5.30D-04
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|
|
ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 5.33D-03
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|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03
|
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|
|
Coeff-Com: 0.271D+00-0.533D+00 0.126D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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|
|
Coeff: 0.269D+00-0.530D+00 0.126D+01
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|
|
Gap= 0.347 Goal= None Shift= 0.000
|
|
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|
|
RMSDP=8.71D-05 MaxDP=6.40D-03 DE=-3.15D-03 OVMax= 2.02D-03
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|
|
Cycle 4 Pass 1 IDiag 1:
|
|
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|
|
E= -14.5730108133743 Delta-E= -0.000004862472 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 3.90D-05 at cycle 4 NSaved= 4.
|
|
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|
|
NSaved= 4 IEnMin= 4 EnMin= -14.5730108133743 IErMin= 4 ErrMin= 3.90D-05
|
|
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|
|
ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 4.12D-06
|
|
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|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
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|
|
Coeff-Com: -0.922D-01 0.182D+00-0.462D+00 0.137D+01
|
|
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|
|
Coeff: -0.922D-01 0.182D+00-0.462D+00 0.137D+01
|
|
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|
|
Gap= 0.347 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=1.96D-05 MaxDP=1.45D-03 DE=-4.86D-06 OVMax= 4.27D-04
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|
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|
|
|
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
|
|
|
E= -14.5730109352971 Delta-E= -0.000000121923 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 1.24D-06 at cycle 5 NSaved= 5.
|
|
|
|
|
NSaved= 5 IEnMin= 5 EnMin= -14.5730109352971 IErMin= 5 ErrMin= 1.24D-06
|
|
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|
|
ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 2.01D-08
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|
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|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
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|
|
Coeff-Com: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
|
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|
|
Coeff: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
|
|
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|
|
Gap= 0.347 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=7.43D-07 MaxDP=5.41D-05 DE=-1.22D-07 OVMax= 1.76D-05
|
|
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|
|
|
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
|
|
|
E= -14.5730109354965 Delta-E= -0.000000000199 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 1.28D-07 at cycle 6 NSaved= 6.
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|
|
NSaved= 6 IEnMin= 6 EnMin= -14.5730109354965 IErMin= 6 ErrMin= 1.28D-07
|
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|
|
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-14 BMatP= 3.23D-11
|
|
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|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
|
|
|
Coeff-Com: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
|
|
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|
|
Coeff: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
|
|
|
|
|
Gap= 0.347 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=1.24D-08 MaxDP=4.94D-07 DE=-1.99D-10 OVMax= 5.86D-07
|
|
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|
|
|
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
|
|
|
E= -14.5730109354968 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
|
|
|
DIIS: error= 5.58D-09 at cycle 7 NSaved= 7.
|
|
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|
|
NSaved= 7 IEnMin= 7 EnMin= -14.5730109354968 IErMin= 7 ErrMin= 5.58D-09
|
|
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|
|
ErrMax= 5.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-16 BMatP= 9.94D-14
|
|
|
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
|
|
|
Coeff-Com: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
|
|
|
|
|
Coeff-Com: 0.119D+01
|
|
|
|
|
Coeff: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
|
|
|
|
|
Coeff: 0.119D+01
|
|
|
|
|
Gap= 0.347 Goal= None Shift= 0.000
|
|
|
|
|
RMSDP=1.50D-09 MaxDP=8.36D-08 DE=-3.23D-13 OVMax= 4.02D-08
|
|
|
|
|
|
|
|
|
|
SCF Done: E(ROHF) = -14.5730109355 A.U. after 7 cycles
|
|
|
|
|
NFock= 7 Conv=0.15D-08 -V/T= 2.0000
|
|
|
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
|
|
|
<L.S>= 0.000000000000E+00
|
|
|
|
|
KE= 1.457303145161D+01 PE=-3.363519926614D+01 EE= 4.489156879037D+00
|
|
|
|
|
Annihilation of the first spin contaminant:
|
|
|
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
|
|
|
Leave Link 502 at Mon Apr 1 13:38:11 2019, MaxMem= 13421772800 cpu: 258.3
|
|
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
|
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
|
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
|
|
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
|
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
|
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
|
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
|
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
|
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
|
|
|
Petite list used in FoFCou.
|
|
|
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
|
|
|
ExpMin= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
|
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
|
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
|
|
|
Largest valence mixing into a core orbital is 6.31D-04
|
|
|
|
|
Largest core mixing into a valence orbital is 2.10D-04
|
|
|
|
|
Largest valence mixing into a core orbital is 6.31D-04
|
|
|
|
|
Largest core mixing into a valence orbital is 2.10D-04
|
|
|
|
|
Range of M.O.s used for correlation: 2 91
|
|
|
|
|
NBasis= 91 NAE= 2 NBE= 2 NFC= 1 NFV= 0
|
|
|
|
|
NROrb= 90 NOA= 1 NOB= 1 NVA= 89 NVB= 89
|
|
|
|
|
Singles contribution to E2= -0.6205670098D-19
|
|
|
|
|
Leave Link 801 at Mon Apr 1 13:38:18 2019, MaxMem= 13421772800 cpu: 144.6
|
|
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
|
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
|
|
|
Semi-Direct transformation.
|
|
|
|
|
ModeAB= 2 MOrb= 1 LenV= 13421241475
|
|
|
|
|
LASXX= 45667 LTotXX= 45667 LenRXX= 45667
|
|
|
|
|
LTotAB= 47915 MaxLAS= 720090 LenRXY= 720090
|
|
|
|
|
NonZer= 776790 LenScr= 1572864 LnRSAI= 0
|
|
|
|
|
LnScr1= 0 LExtra= 0 Total= 2338621
|
|
|
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
|
|
|
DoSDTr: NPSUse= 24
|
|
|
|
|
JobTyp=1 Pass 1: I= 1 to 1.
|
|
|
|
|
(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= 1 LenV= 13421241475
|
|
|
|
|
LASXX= 45667 LTotXX= 45667 LenRXX= 45667
|
|
|
|
|
LTotAB= 46749 MaxLAS= 720090 LenRXY= 720090
|
|
|
|
|
NonZer= 776790 LenScr= 1572864 LnRSAI= 0
|
|
|
|
|
LnScr1= 0 LExtra= 0 Total= 2338621
|
|
|
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
|
|
|
DoSDTr: NPSUse= 24
|
|
|
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
|
|
|
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
|
|
|
alpha-beta T2 = 0.2892213089D-01 E2= -0.2988604990D-01
|
|
|
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
|
|
|
ANorm= 0.1014357990D+01
|
|
|
|
|
E2 = -0.2988604990D-01 EUMP2 = -0.14602896985400D+02
|
|
|
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
|
|
|
E(PUHF)= -0.14573010935D+02 E(PMP2)= -0.14602896985D+02
|
|
|
|
|
Leave Link 804 at Mon Apr 1 13:38:21 2019, MaxMem= 13421772800 cpu: 77.7
|
2019-04-01 14:47:40 +02:00
|
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
|
|
|
CIDS: MDV= 13421772800.
|
|
|
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
|
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
|
|
|
Using original routines for 1st iteration, S=T.
|
|
|
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
|
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 2
|
|
|
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
|
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
|
|
|
MP4(R+Q)= 0.84585901D-02
|
|
|
|
|
Maximum subspace dimension= 5
|
|
|
|
|
Norm of the A-vectors is 5.8908626D-03 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.0290459783
|
|
|
|
|
E3= -0.75942219D-02 EROMP3= -0.14610491207D+02
|
|
|
|
|
E4(SDQ)= -0.42610189D-02 ROMP4(SDQ)= -0.14614752226D+02
|
|
|
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
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|
|
DE(Corr)= -0.29021682E-01 E(Corr)= -14.602032617
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|
NORM(A)= 0.10134462D+01
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|
Iteration Nr. 2
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|
|
**********************
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|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
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|
NAB= 1 NAA= 0 NBB= 0.
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|
|
Norm of the A-vectors is 7.2884453D-02 conv= 1.00D-05.
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|
RLE energy= -0.0293334968
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|
|
DE(Corr)= -0.36354632E-01 E(CORR)= -14.609365567 Delta=-7.33D-03
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NORM(A)= 0.10138313D+01
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|
Iteration Nr. 3
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|
|
**********************
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|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
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|
NAB= 1 NAA= 0 NBB= 0.
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|
|
Norm of the A-vectors is 7.1681805D-02 conv= 1.00D-05.
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|
RLE energy= -0.1508334714
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|
DE(Corr)= -0.36531629E-01 E(CORR)= -14.609542564 Delta=-1.77D-04
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NORM(A)= 0.16686421D+01
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Iteration Nr. 4
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|
**********************
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|
DD1Dir will call FoFMem 1 times, MxPair= 2
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NAB= 1 NAA= 0 NBB= 0.
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Norm of the A-vectors is 6.0082743D-01 conv= 1.00D-05.
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RLE energy= -0.0522345025
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|
DE(Corr)= -0.87363836E-01 E(CORR)= -14.660374771 Delta=-5.08D-02
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NORM(A)= 0.10695953D+01
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Iteration Nr. 5
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|
**********************
|
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|
DD1Dir will call FoFMem 1 times, MxPair= 2
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|
NAB= 1 NAA= 0 NBB= 0.
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|
|
Norm of the A-vectors is 2.9195132D-02 conv= 1.00D-05.
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|
RLE energy= -0.0391668073
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|
DE(Corr)= -0.49747407E-01 E(CORR)= -14.622758342 Delta= 3.76D-02
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|
NORM(A)= 0.10316276D+01
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Iteration Nr. 6
|
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|
**********************
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|
DD1Dir will call FoFMem 1 times, MxPair= 2
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|
|
NAB= 1 NAA= 0 NBB= 0.
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|
|
Norm of the A-vectors is 3.0458492D-02 conv= 1.00D-05.
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|
RLE energy= -0.0464157250
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|
|
DE(Corr)= -0.42285598E-01 E(CORR)= -14.615296534 Delta= 7.46D-03
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|
|
NORM(A)= 0.10505079D+01
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|
Iteration Nr. 7
|
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|
**********************
|
|
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|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
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|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
|
|
|
Norm of the A-vectors is 1.5839896D-03 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.0458956540
|
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|
|
DE(Corr)= -0.46252328E-01 E(CORR)= -14.619263264 Delta=-3.97D-03
|
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|
|
NORM(A)= 0.10489895D+01
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|
|
Iteration Nr. 8
|
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|
|
**********************
|
|
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
|
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
|
|
|
Norm of the A-vectors is 7.9107092D-04 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.0461033621
|
|
|
|
|
DE(Corr)= -0.45979202E-01 E(CORR)= -14.618990138 Delta= 2.73D-04
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|
|
NORM(A)= 0.10495897D+01
|
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|
|
Iteration Nr. 9
|
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|
|
**********************
|
|
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|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
|
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
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|
|
Norm of the A-vectors is 1.7133437D-04 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.0460617165
|
|
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|
|
DE(Corr)= -0.46084568E-01 E(CORR)= -14.619095504 Delta=-1.05D-04
|
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|
|
NORM(A)= 0.10494705D+01
|
|
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|
|
Iteration Nr. 10
|
|
|
|
|
**********************
|
|
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
|
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
|
|
|
Norm of the A-vectors is 1.8356536D-05 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.0460654974
|
|
|
|
|
DE(Corr)= -0.46063499E-01 E(CORR)= -14.619074435 Delta= 2.11D-05
|
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|
|
|
NORM(A)= 0.10494818D+01
|
|
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|
|
Iteration Nr. 11
|
|
|
|
|
**********************
|
|
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
|
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
|
|
|
Norm of the A-vectors is 8.2526514D-07 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.0460654542
|
|
|
|
|
DE(Corr)= -0.46065484E-01 E(CORR)= -14.619076419 Delta=-1.98D-06
|
|
|
|
|
NORM(A)= 0.10494816D+01
|
|
|
|
|
Iteration Nr. 12
|
|
|
|
|
**********************
|
|
|
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
|
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
|
|
|
Norm of the A-vectors is 1.2432426D-07 conv= 1.00D-05.
|
|
|
|
|
RLE energy= -0.0460654603
|
|
|
|
|
DE(Corr)= -0.46065459E-01 E(CORR)= -14.619076394 Delta= 2.55D-08
|
|
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|
|
NORM(A)= 0.10494817D+01
|
|
|
|
|
CI/CC converged in 12 iterations to DelEn= 2.55D-08 Conv= 1.00D-07 ErrA1= 1.24D-07 Conv= 1.00D-05
|
|
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|
|
Largest amplitude= 9.39D-02
|
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|
|
Time for triples= 0.04 seconds.
|
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|
|
T4(CCSD)= 0.00000000D+00
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|
T5(CCSD)= 0.00000000D+00
|
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|
CCSD(T)= -0.14619076394D+02
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|
|
Discarding MO integrals.
|
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|
|
Leave Link 913 at Mon Apr 1 13:38:32 2019, MaxMem= 13421772800 cpu: 248.8
|
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|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
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|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
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|
**********************************************************************
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|
|
Population analysis using the SCF density.
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|
**********************************************************************
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Orbital symmetries:
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|
|
Occupied (A1G) (A1G)
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Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
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|
(T2G) (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G)
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|
(A2U) (?A) (?A) (?A) (?A) (?A) (?A) (EG) (T2G)
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|
(T2G) (T2G) (EG) (T1U) (T1U) (T1U) (T2G) (?B)
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|
(?B) (T2G) (?B) (?B) (?B) (T2G) (?B) (?A) (?A)
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|
|
(A2U) (?A) (?A) (?A) (?A) (A1G) (T2G) (T2G) (T2G)
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|
(EG) (EG) (EU) (?C) (?C) (?C) (?C) (?C) (?C) (EU)
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|
|
(?C) (?C) (?C) (T1U) (T1U) (T1U) (T2G) (T2G) (?B)
|
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|
|
(T2G) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A)
|
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|
|
(?A) (?A) (A2U) (?A) (T2G) (T2G) (T2G) (EG) (EG)
|
|
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|
|
(A1G)
|
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|
|
The electronic state is 1-A1G.
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|
|
Alpha occ. eigenvalues -- -4.73266 -0.30926
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|
|
Alpha virt. eigenvalues -- 0.03819 0.03819 0.03819 0.12486 0.14423
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|
|
Alpha virt. eigenvalues -- 0.14423 0.14423 0.39795 0.39795 0.39795
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|
|
Alpha virt. eigenvalues -- 0.39795 0.39795 0.45168 0.45168 0.45168
|
|
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|
|
Alpha virt. eigenvalues -- 0.66856 0.80951 0.80951 0.80951 0.80951
|
|
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|
|
Alpha virt. eigenvalues -- 0.80951 0.80951 0.80951 1.19337 1.19337
|
|
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|
|
Alpha virt. eigenvalues -- 1.19337 1.19337 1.19337 1.21184 1.21184
|
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|
|
Alpha virt. eigenvalues -- 1.21184 1.53950 1.53950 1.53950 1.53950
|
|
|
|
|
Alpha virt. eigenvalues -- 1.53950 1.53950 1.53950 1.53950 1.53950
|
|
|
|
|
Alpha virt. eigenvalues -- 2.04083 2.04083 2.04083 2.04083 2.04083
|
|
|
|
|
Alpha virt. eigenvalues -- 2.04083 2.04083 2.94879 3.00901 3.00901
|
|
|
|
|
Alpha virt. eigenvalues -- 3.00901 3.00901 3.00901 3.16738 3.16738
|
|
|
|
|
Alpha virt. eigenvalues -- 3.16738 3.16738 3.16738 3.16738 3.16738
|
|
|
|
|
Alpha virt. eigenvalues -- 3.16738 3.16738 3.16738 3.16738 3.79225
|
|
|
|
|
Alpha virt. eigenvalues -- 3.79225 3.79225 3.87155 3.87155 3.87155
|
|
|
|
|
Alpha virt. eigenvalues -- 3.87155 3.87155 3.87155 3.87155 3.87155
|
|
|
|
|
Alpha virt. eigenvalues -- 3.87155 4.33086 4.33086 4.33086 4.33086
|
|
|
|
|
Alpha virt. eigenvalues -- 4.33086 4.33086 4.33086 7.28619 7.28619
|
|
|
|
|
Alpha virt. eigenvalues -- 7.28619 7.28619 7.28619 16.90102
|
|
|
|
|
Molecular Orbital Coefficients:
|
|
|
|
|
1 2 3 4 5
|
|
|
|
|
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
|
|
|
|
Eigenvalues -- -4.73266 -0.30926 0.03819 0.03819 0.03819
|
|
|
|
|
1 1 Be 1S 0.50010 -0.09183 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S -0.43523 0.15240 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S 0.14373 -0.08778 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S 0.00653 0.27879 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S -0.00187 0.58350 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S 0.00048 0.26901 0.00000 0.00000 0.00000
|
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.04193
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.04193 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.00000 0.04193 0.00000 0.00000
|
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.04265
|
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.04265 0.00000
|
|
|
|
|
12 8PZ 0.00000 0.00000 0.04265 0.00000 0.00000
|
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.28145
|
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.28145 0.00000
|
|
|
|
|
15 9PZ 0.00000 0.00000 0.28145 0.00000 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.15926
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 -0.15926 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00000 -0.15926 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.96147
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.96147 0.00000
|
|
|
|
|
21 11PZ 0.00000 0.00000 0.96147 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 0.00000
|
|
|
|
|
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 0.00000 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 0.00000 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
|
|
|
|
|
6 7 8 9 10
|
|
|
|
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
|
|
|
|
Eigenvalues -- 0.12486 0.14423 0.14423 0.14423 0.39795
|
|
|
|
|
1 1 Be 1S -0.04144 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
2 2S 0.12216 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
3 3S 0.07598 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
4 4S -0.45454 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
5 5S 2.39811 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
6 6S -2.23568 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.04480 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.04480 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.04480 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.24653 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 0.24653 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 0.24653 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 -0.24375 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 -0.24375 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 -0.24375 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 1.73852 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 1.73852 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 1.73852 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 -1.50859 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 -1.50859 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 -1.50859 0.00000 0.00000 0.00000
|
|
|
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.04125
|
|
|
|
|
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 -0.00590
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.19778
|
|
|
|
|
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 0.02831
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.48662
|
|
|
|
|
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 -0.06967
|
|
|
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 1.27495
|
|
|
|
|
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 0.18252
|
|
|
|
|
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 0.00000 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 0.00000 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
|
|
|
|
|
11 12 13 14 15
|
|
|
|
|
(T2G)--V (EG)--V (T2G)--V (T2G)--V (T1U)--V
|
|
|
|
|
Eigenvalues -- 0.39795 0.39795 0.39795 0.39795 0.45168
|
|
|
|
|
1 1 Be 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 -0.14956
|
|
|
|
|
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 0.11295
|
|
|
|
|
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 -2.06007
|
|
|
|
|
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 2.75903
|
|
|
|
|
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 -1.13550
|
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
22 12D 0 0.00000 0.00590 0.00000 0.00000 0.00000
|
|
|
|
|
23 12D+1 -0.04167 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.04167 0.00000
|
|
|
|
|
25 12D+2 0.00000 -0.04125 0.00000 0.00000 0.00000
|
|
|
|
|
26 12D-2 0.00000 0.00000 -0.04167 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00000 -0.02831 0.00000 0.00000 0.00000
|
|
|
|
|
28 13D+1 0.19980 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 0.00000 0.19980 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.19778 0.00000 0.00000 0.00000
|
|
|
|
|
31 13D-2 0.00000 0.00000 0.19980 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.06967 0.00000 0.00000 0.00000
|
|
|
|
|
33 14D+1 -0.49159 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.49159 0.00000
|
|
|
|
|
35 14D+2 0.00000 -0.48662 0.00000 0.00000 0.00000
|
|
|
|
|
36 14D-2 0.00000 0.00000 -0.49159 0.00000 0.00000
|
|
|
|
|
37 15D 0 0.00000 -0.18252 0.00000 0.00000 0.00000
|
|
|
|
|
38 15D+1 1.28795 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 15D-1 0.00000 0.00000 0.00000 1.28795 0.00000
|
|
|
|
|
40 15D+2 0.00000 1.27495 0.00000 0.00000 0.00000
|
|
|
|
|
41 15D-2 0.00000 0.00000 1.28795 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 0.00000 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 0.00000 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
|
|
|
|
|
16 17 18 19 20
|
|
|
|
|
(T1U)--V (T1U)--V (A1G)--V (A2U)--V V
|
|
|
|
|
Eigenvalues -- 0.45168 0.45168 0.66856 0.80951 0.80951
|
|
|
|
|
1 1 Be 1S 0.00000 0.00000 0.14498 0.00000 0.00000
|
|
|
|
|
2 2S 0.00000 0.00000 -0.05970 0.00000 0.00000
|
|
|
|
|
3 3S 0.00000 0.00000 0.68596 0.00000 0.00000
|
|
|
|
|
4 4S 0.00000 0.00000 -3.54989 0.00000 0.00000
|
|
|
|
|
5 5S 0.00000 0.00000 4.13137 0.00000 0.00000
|
|
|
|
|
6 6S 0.00000 0.00000 -1.57716 0.00000 0.00000
|
|
|
|
|
7 7PX 0.00000 -0.14956 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ -0.14956 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PX 0.00000 0.11295 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.11295 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PX 0.00000 -2.06007 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 9PZ -2.06007 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PX 0.00000 2.75903 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 10PZ 2.75903 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 -1.13550 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 11PZ -1.13550 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 0.30867
|
|
|
|
|
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 0.32748 0.00000
|
|
|
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.10937
|
|
|
|
|
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 -1.02891
|
|
|
|
|
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 -1.09159 0.00000
|
|
|
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.36458
|
|
|
|
|
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 1.59540
|
|
|
|
|
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 1.69259 0.00000
|
|
|
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.56531
|
|
|
|
|
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 0.00000 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
|
|
|
|
|
21 22 23 24 25
|
|
|
|
|
V V V V V
|
|
|
|
|
Eigenvalues -- 0.80951 0.80951 0.80951 0.80951 0.80951
|
|
|
|
|
1 1 Be 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 0.27788 -0.17327
|
|
|
|
|
43 16F+1 -0.10937 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 16F-1 0.00000 0.30004 -0.13123 0.00000 0.00000
|
|
|
|
|
45 16F+2 0.00000 0.00000 0.00000 0.17327 0.27788
|
|
|
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
47 16F+3 0.30867 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 16F-3 0.00000 0.13123 0.30004 0.00000 0.00000
|
|
|
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.92628 0.57757
|
|
|
|
|
50 17F+1 0.36458 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 17F-1 0.00000 -1.00012 0.43743 0.00000 0.00000
|
|
|
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.57757 -0.92628
|
|
|
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 17F+3 -1.02891 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 17F-3 0.00000 -0.43743 -1.00012 0.00000 0.00000
|
|
|
|
|
56 18F 0 0.00000 0.00000 0.00000 1.43625 -0.89557
|
|
|
|
|
57 18F+1 -0.56531 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 18F-1 0.00000 1.55075 -0.67826 0.00000 0.00000
|
|
|
|
|
59 18F+2 0.00000 0.00000 0.00000 0.89557 1.43625
|
|
|
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 18F+3 1.59540 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 18F-3 0.00000 0.67826 1.55075 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 0.00000 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
|
|
|
|
|
26 27 28 29 30
|
|
|
|
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V
|
|
|
|
|
Eigenvalues -- 1.19337 1.19337 1.19337 1.19337 1.19337
|
|
|
|
|
1 1 Be 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 0.01965 0.00000 0.00000 0.00000 0.13519
|
|
|
|
|
23 12D+1 0.00000 0.00000 0.00000 0.13661 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.13661 0.00000 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.13519 0.00000 0.00000 0.00000 -0.01965
|
|
|
|
|
26 12D-2 0.00000 0.00000 0.13661 0.00000 0.00000
|
|
|
|
|
27 13D 0 -0.06938 0.00000 0.00000 0.00000 -0.47741
|
|
|
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.48243 0.00000
|
|
|
|
|
29 13D-1 0.00000 -0.48243 0.00000 0.00000 0.00000
|
|
|
|
|
30 13D+2 -0.47741 0.00000 0.00000 0.00000 0.06938
|
|
|
|
|
31 13D-2 0.00000 0.00000 -0.48243 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.28387 0.00000 0.00000 0.00000 1.95331
|
|
|
|
|
33 14D+1 0.00000 0.00000 0.00000 1.97383 0.00000
|
|
|
|
|
34 14D-1 0.00000 1.97383 0.00000 0.00000 0.00000
|
|
|
|
|
35 14D+2 1.95331 0.00000 0.00000 0.00000 -0.28387
|
|
|
|
|
36 14D-2 0.00000 0.00000 1.97383 0.00000 0.00000
|
|
|
|
|
37 15D 0 -0.16630 0.00000 0.00000 0.00000 -1.14429
|
|
|
|
|
38 15D+1 0.00000 0.00000 0.00000 -1.15631 0.00000
|
|
|
|
|
39 15D-1 0.00000 -1.15631 0.00000 0.00000 0.00000
|
|
|
|
|
40 15D+2 -1.14429 0.00000 0.00000 0.00000 0.16630
|
|
|
|
|
41 15D-2 0.00000 0.00000 -1.15631 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 0.00000 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 0.00000 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
|
|
|
|
|
(T1U)--V (T1U)--V (T1U)--V (T2G)--V V
|
|
|
|
|
Eigenvalues -- 1.21184 1.21184 1.21184 1.53950 1.53950
|
|
|
|
|
1 1 Be 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 -0.11337 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 -0.11337 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 -0.11337 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PX -1.94247 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 -1.94247 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 -1.94247 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PX 3.12335 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 3.12335 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 3.12335 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PX -2.10254 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 -2.10254 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 -2.10254 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PX 0.67854 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.67854 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 0.67854 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 0.00000
|
|
|
|
|
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 0.00000 0.00000 -0.22492 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 0.24491
|
|
|
|
|
66 19G+2 0.00000 0.00000 0.00000 0.09955 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 -0.29671
|
|
|
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.29584 0.00000
|
|
|
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 20G 0 0.00000 0.00000 0.00000 0.73997 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 -0.80574
|
|
|
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.32751 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 0.97616
|
|
|
|
|
79 20G+4 0.00000 0.00000 0.00000 0.97329 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
|
|
|
|
|
36 37 38 39 40
|
|
|
|
|
V (T2G)--V V V V
|
|
|
|
|
Eigenvalues -- 1.53950 1.53950 1.53950 1.53950 1.53950
|
|
|
|
|
1 1 Be 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 0.00000
|
|
|
|
|
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 -0.25642 0.00000 0.00000 0.00000
|
|
|
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.34191
|
|
|
|
|
65 19G-1 -0.29671 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 19G+2 0.00000 -0.26685 0.00000 0.00000 0.00000
|
|
|
|
|
67 19G-2 0.00000 0.00000 -0.16982 -0.34522 0.00000
|
|
|
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.17640
|
|
|
|
|
69 19G-3 -0.24491 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 19G+4 0.00000 0.10515 0.00000 0.00000 0.00000
|
|
|
|
|
71 19G-4 0.00000 0.00000 -0.34522 0.16982 0.00000
|
|
|
|
|
72 20G 0 0.00000 0.84360 0.00000 0.00000 0.00000
|
|
|
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 1.12486
|
|
|
|
|
74 20G-1 0.97616 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 20G+2 0.00000 0.87793 0.00000 0.00000 0.00000
|
|
|
|
|
76 20G-2 0.00000 0.00000 0.55871 1.13576 0.00000
|
|
|
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.58033
|
|
|
|
|
78 20G-3 0.80574 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
79 20G+4 0.00000 -0.34594 0.00000 0.00000 0.00000
|
|
|
|
|
80 20G-4 0.00000 0.00000 1.13576 -0.55871 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
|
|
|
|
|
41 42 43 44 45
|
|
|
|
|
(T2G)--V V V V (A2U)--V
|
|
|
|
|
Eigenvalues -- 1.53950 1.53950 2.04083 2.04083 2.04083
|
|
|
|
|
1 1 Be 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 -0.64175 0.00000
|
|
|
|
|
44 16F-1 0.00000 0.00000 -0.52758 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 -0.70152
|
|
|
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.28334 0.00000
|
|
|
|
|
48 16F-3 0.00000 0.00000 -0.46237 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 2.50110 0.00000
|
|
|
|
|
51 17F-1 0.00000 0.00000 2.05612 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 2.73402
|
|
|
|
|
54 17F+3 0.00000 0.00000 0.00000 1.10424 0.00000
|
|
|
|
|
55 17F-3 0.00000 0.00000 1.80201 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 -1.47130 0.00000
|
|
|
|
|
58 18F-1 0.00000 0.00000 -1.20953 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 -1.60831
|
|
|
|
|
61 18F+3 0.00000 0.00000 0.00000 -0.64958 0.00000
|
|
|
|
|
62 18F-3 0.00000 0.00000 -1.06005 0.00000 0.00000
|
|
|
|
|
63 19G 0 0.17799 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 19G+1 0.00000 -0.17640 0.00000 0.00000 0.00000
|
|
|
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 19G+2 -0.25864 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 -0.34191 0.00000 0.00000 0.00000
|
|
|
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 19G+4 -0.22236 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 20G 0 -0.58557 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
73 20G+1 0.00000 0.58033 0.00000 0.00000 0.00000
|
|
|
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 20G+2 0.85092 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 1.12486 0.00000 0.00000 0.00000
|
|
|
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
79 20G+4 0.73153 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
|
|
|
|
|
46 47 48 49 50
|
|
|
|
|
V V V V (A1G)--V
|
|
|
|
|
Eigenvalues -- 2.04083 2.04083 2.04083 2.04083 2.94879
|
|
|
|
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.09887
|
|
|
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 1.71232
|
|
|
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 3.53902
|
|
|
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -3.32553
|
|
|
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 2.28443
|
|
|
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.72538
|
|
|
|
|
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 -0.49955 0.00000 0.00000 0.49252 0.00000
|
|
|
|
|
43 16F+1 0.00000 0.00000 0.28334 0.00000 0.00000
|
|
|
|
|
44 16F-1 0.00000 0.46237 0.00000 0.00000 0.00000
|
|
|
|
|
45 16F+2 -0.49252 0.00000 0.00000 -0.49955 0.00000
|
|
|
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
47 16F+3 0.00000 0.00000 -0.64175 0.00000 0.00000
|
|
|
|
|
48 16F-3 0.00000 -0.52758 0.00000 0.00000 0.00000
|
|
|
|
|
49 17F 0 1.94691 0.00000 0.00000 -1.91948 0.00000
|
|
|
|
|
50 17F+1 0.00000 0.00000 -1.10424 0.00000 0.00000
|
|
|
|
|
51 17F-1 0.00000 -1.80201 0.00000 0.00000 0.00000
|
|
|
|
|
52 17F+2 1.91948 0.00000 0.00000 1.94691 0.00000
|
|
|
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 17F+3 0.00000 0.00000 2.50110 0.00000 0.00000
|
|
|
|
|
55 17F-3 0.00000 2.05612 0.00000 0.00000 0.00000
|
|
|
|
|
56 18F 0 -1.14529 0.00000 0.00000 1.12915 0.00000
|
|
|
|
|
57 18F+1 0.00000 0.00000 0.64958 0.00000 0.00000
|
|
|
|
|
58 18F-1 0.00000 1.06005 0.00000 0.00000 0.00000
|
|
|
|
|
59 18F+2 -1.12915 0.00000 0.00000 -1.14529 0.00000
|
|
|
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 18F+3 0.00000 0.00000 -1.47130 0.00000 0.00000
|
|
|
|
|
62 18F-3 0.00000 -1.20953 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 0.00000 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
|
|
|
|
|
51 52 53 54 55
|
|
|
|
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V (EG)--V
|
|
|
|
|
Eigenvalues -- 3.00901 3.00901 3.00901 3.00901 3.00901
|
|
|
|
|
1 1 Be 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 -0.00830 -0.29347
|
|
|
|
|
23 12D+1 -0.29358 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 -0.29358 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.29347 0.00830
|
|
|
|
|
26 12D-2 0.00000 -0.29358 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 0.06110 2.15931
|
|
|
|
|
28 13D+1 2.16017 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 2.16017 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 2.15931 -0.06110
|
|
|
|
|
31 13D-2 0.00000 2.16017 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.05775 -2.04077
|
|
|
|
|
33 14D+1 -2.04159 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 -2.04159 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 -2.04077 0.05775
|
|
|
|
|
36 14D-2 0.00000 -2.04159 0.00000 0.00000 0.00000
|
|
|
|
|
37 15D 0 0.00000 0.00000 0.00000 0.02150 0.75981
|
|
|
|
|
38 15D+1 0.76011 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 15D-1 0.00000 0.00000 0.76011 0.00000 0.00000
|
|
|
|
|
40 15D+2 0.00000 0.00000 0.00000 0.75981 -0.02150
|
|
|
|
|
41 15D-2 0.00000 0.76011 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 0.00000 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 0.00000 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
|
|
|
|
|
(EU)--V V V V V
|
|
|
|
|
Eigenvalues -- 3.16738 3.16738 3.16738 3.16738 3.16738
|
|
|
|
|
1 1 Be 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 0.00000
|
|
|
|
|
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 0.00000 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 0.33984 0.00000 0.00000 0.00000
|
|
|
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.80407
|
|
|
|
|
83 21H-1 0.00000 0.00000 0.07957 0.96897 0.00000
|
|
|
|
|
84 21H+2 0.00000 0.93024 0.00000 0.00000 0.00000
|
|
|
|
|
85 21H-2 0.99900 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.10551
|
|
|
|
|
87 21H-3 0.00000 0.00000 0.91027 0.02506 0.00000
|
|
|
|
|
88 21H+4 0.00000 -0.13845 0.00000 0.00000 0.00000
|
|
|
|
|
89 21H-4 0.04479 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.58509
|
|
|
|
|
91 21H-5 0.00000 0.00000 0.40630 -0.24591 0.00000
|
|
|
|
|
61 62 63 64 65
|
|
|
|
|
V V (EU)--V V V
|
|
|
|
|
Eigenvalues -- 3.16738 3.16738 3.16738 3.16738 3.16738
|
|
|
|
|
1 1 Be 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 0.00000
|
|
|
|
|
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 0.00000 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 0.70647 0.62082
|
|
|
|
|
82 21H+1 0.07885 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
83 21H-1 0.00000 0.23403 0.00000 0.00000 0.00000
|
|
|
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.34967 -0.11130
|
|
|
|
|
85 21H-2 0.00000 0.00000 -0.04479 0.00000 0.00000
|
|
|
|
|
86 21H+3 0.95651 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
87 21H-3 0.00000 -0.41326 0.00000 0.00000 0.00000
|
|
|
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.61533 0.77601
|
|
|
|
|
89 21H-4 0.00000 0.00000 0.99900 0.00000 0.00000
|
|
|
|
|
90 21H+5 -0.28083 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
91 21H-5 0.00000 0.88003 0.00000 0.00000 0.00000
|
|
|
|
|
66 67 68 69 70
|
|
|
|
|
V (T1U)--V (T1U)--V (T1U)--V (T2G)--V
|
|
|
|
|
Eigenvalues -- 3.16738 3.79225 3.79225 3.79225 3.87155
|
|
|
|
|
1 1 Be 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 -1.61409 0.00000
|
|
|
|
|
8 7PY 0.00000 -1.61409 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.00000 -1.61409 0.00000 0.00000
|
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 2.42971 0.00000
|
|
|
|
|
11 8PY 0.00000 2.42971 0.00000 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 0.00000 2.42971 0.00000 0.00000
|
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 -2.08320 0.00000
|
|
|
|
|
14 9PY 0.00000 -2.08320 0.00000 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 0.00000 -2.08320 0.00000 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 1.15503 0.00000
|
|
|
|
|
17 10PY 0.00000 1.15503 0.00000 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00000 1.15503 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 -0.36307 0.00000
|
|
|
|
|
20 11PY 0.00000 -0.36307 0.00000 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 0.00000 -0.36307 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 0.00000
|
|
|
|
|
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 0.00000 0.00000 0.00000 1.19336
|
|
|
|
|
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 -0.90146
|
|
|
|
|
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 -0.27096
|
|
|
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.72645
|
|
|
|
|
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 0.54875
|
|
|
|
|
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 0.16494
|
|
|
|
|
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 -0.58928 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 0.27194 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 0.76079 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
|
|
|
|
|
(T2G)--V V (T2G)--V V V
|
|
|
|
|
Eigenvalues -- 3.87155 3.87155 3.87155 3.87155 3.87155
|
|
|
|
|
1 1 Be 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 0.00000
|
|
|
|
|
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 0.79518 0.00000 -0.50372 0.00000 0.00000
|
|
|
|
|
64 19G+1 0.00000 0.00000 0.00000 1.34715 0.00000
|
|
|
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
66 19G+2 0.73131 0.00000 -0.98118 0.00000 0.00000
|
|
|
|
|
67 19G-2 0.00000 -0.83522 0.00000 0.00000 1.26987
|
|
|
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.70380 0.00000
|
|
|
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
70 19G+4 1.06912 0.00000 1.04580 0.00000 0.00000
|
|
|
|
|
71 19G-4 0.00000 1.26987 0.00000 0.00000 0.83522
|
|
|
|
|
72 20G 0 -0.48406 0.00000 0.30664 0.00000 0.00000
|
|
|
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.82007 0.00000
|
|
|
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
75 20G+2 -0.44518 0.00000 0.59728 0.00000 0.00000
|
|
|
|
|
76 20G-2 0.00000 0.50843 0.00000 0.00000 -0.77302
|
|
|
|
|
77 20G+3 0.00000 0.00000 0.00000 0.42843 0.00000
|
|
|
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
79 20G+4 -0.65082 0.00000 -0.63662 0.00000 0.00000
|
|
|
|
|
80 20G-4 0.00000 -0.77302 0.00000 0.00000 -0.50843
|
|
|
|
|
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 V V V
|
|
|
|
|
Eigenvalues -- 3.87155 3.87155 3.87155 4.33086 4.33086
|
|
|
|
|
1 1 Be 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 -1.47620 0.00000
|
|
|
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -2.49416
|
|
|
|
|
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 -2.02549 0.00000
|
|
|
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.24685
|
|
|
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 17F+1 0.00000 0.00000 0.00000 1.79255 0.00000
|
|
|
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 3.02867
|
|
|
|
|
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 2.45957 0.00000
|
|
|
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.29975
|
|
|
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.71764 0.00000
|
|
|
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -1.21252
|
|
|
|
|
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 -0.98468 0.00000
|
|
|
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.12000
|
|
|
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
64 19G+1 0.00000 0.00000 0.70380 0.00000 0.00000
|
|
|
|
|
65 19G-1 -1.04522 1.10347 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 1.34715 0.00000 0.00000
|
|
|
|
|
69 19G-3 1.10347 1.04522 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 -0.42843 0.00000 0.00000
|
|
|
|
|
74 20G-1 0.63627 -0.67173 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 -0.82007 0.00000 0.00000
|
|
|
|
|
78 20G-3 -0.67173 -0.63627 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
|
|
|
|
|
81 82 83 84 85
|
|
|
|
|
V V V (A2U)--V V
|
|
|
|
|
Eigenvalues -- 4.33086 4.33086 4.33086 4.33086 4.33086
|
|
|
|
|
1 1 Be 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 -1.56594 0.00000 0.00000 -1.95694
|
|
|
|
|
43 16F+1 -2.02549 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
44 16F-1 0.00000 0.00000 -0.24685 0.00000 0.00000
|
|
|
|
|
45 16F+2 0.00000 -1.95694 0.00000 0.00000 1.56594
|
|
|
|
|
46 16F-2 0.00000 0.00000 0.00000 -2.50635 0.00000
|
|
|
|
|
47 16F+3 1.47620 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 16F-3 0.00000 0.00000 -2.49416 0.00000 0.00000
|
|
|
|
|
49 17F 0 0.00000 1.90153 0.00000 0.00000 2.37632
|
|
|
|
|
50 17F+1 2.45957 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 17F-1 0.00000 0.00000 0.29975 0.00000 0.00000
|
|
|
|
|
52 17F+2 0.00000 2.37632 0.00000 0.00000 -1.90153
|
|
|
|
|
53 17F-2 0.00000 0.00000 0.00000 3.04347 0.00000
|
|
|
|
|
54 17F+3 -1.79255 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 17F-3 0.00000 0.00000 3.02867 0.00000 0.00000
|
|
|
|
|
56 18F 0 0.00000 -0.76127 0.00000 0.00000 -0.95135
|
|
|
|
|
57 18F+1 -0.98468 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 18F-1 0.00000 0.00000 -0.12000 0.00000 0.00000
|
|
|
|
|
59 18F+2 0.00000 -0.95135 0.00000 0.00000 0.76127
|
|
|
|
|
60 18F-2 0.00000 0.00000 0.00000 -1.21845 0.00000
|
|
|
|
|
61 18F+3 0.71764 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 18F-3 0.00000 0.00000 -1.21252 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 0.00000 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
|
|
|
|
|
86 87 88 89 90
|
|
|
|
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V (EG)--V
|
|
|
|
|
Eigenvalues -- 7.28619 7.28619 7.28619 7.28619 7.28619
|
|
|
|
|
1 1 Be 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 -1.54192 -1.13003
|
|
|
|
|
23 12D+1 -1.91167 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
24 12D-1 0.00000 0.00000 -1.91167 0.00000 0.00000
|
|
|
|
|
25 12D+2 0.00000 0.00000 0.00000 1.13003 -1.54192
|
|
|
|
|
26 12D-2 0.00000 -1.91167 0.00000 0.00000 0.00000
|
|
|
|
|
27 13D 0 0.00000 0.00000 0.00000 1.83096 1.34186
|
|
|
|
|
28 13D+1 2.27002 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
29 13D-1 0.00000 0.00000 2.27002 0.00000 0.00000
|
|
|
|
|
30 13D+2 0.00000 0.00000 0.00000 -1.34186 1.83096
|
|
|
|
|
31 13D-2 0.00000 2.27002 0.00000 0.00000 0.00000
|
|
|
|
|
32 14D 0 0.00000 0.00000 0.00000 -1.08021 -0.79166
|
|
|
|
|
33 14D+1 -1.33924 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
34 14D-1 0.00000 0.00000 -1.33924 0.00000 0.00000
|
|
|
|
|
35 14D+2 0.00000 0.00000 0.00000 0.79166 -1.08021
|
|
|
|
|
36 14D-2 0.00000 -1.33924 0.00000 0.00000 0.00000
|
|
|
|
|
37 15D 0 0.00000 0.00000 0.00000 0.35335 0.25896
|
|
|
|
|
38 15D+1 0.43808 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
39 15D-1 0.00000 0.00000 0.43808 0.00000 0.00000
|
|
|
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.25896 0.35335
|
|
|
|
|
41 15D-2 0.00000 0.43808 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 0.00000 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 0.00000 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 -- 16.90102
|
|
|
|
|
1 1 Be 1S 2.35806
|
|
|
|
|
2 2S 4.22310
|
|
|
|
|
3 3S 3.16794
|
|
|
|
|
4 4S -1.77969
|
|
|
|
|
5 5S 1.13846
|
|
|
|
|
6 6S -0.36310
|
|
|
|
|
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 0.00000
|
|
|
|
|
23 12D+1 0.00000
|
|
|
|
|
24 12D-1 0.00000
|
|
|
|
|
25 12D+2 0.00000
|
|
|
|
|
26 12D-2 0.00000
|
|
|
|
|
27 13D 0 0.00000
|
|
|
|
|
28 13D+1 0.00000
|
|
|
|
|
29 13D-1 0.00000
|
|
|
|
|
30 13D+2 0.00000
|
|
|
|
|
31 13D-2 0.00000
|
|
|
|
|
32 14D 0 0.00000
|
|
|
|
|
33 14D+1 0.00000
|
|
|
|
|
34 14D-1 0.00000
|
|
|
|
|
35 14D+2 0.00000
|
|
|
|
|
36 14D-2 0.00000
|
|
|
|
|
37 15D 0 0.00000
|
|
|
|
|
38 15D+1 0.00000
|
|
|
|
|
39 15D-1 0.00000
|
|
|
|
|
40 15D+2 0.00000
|
|
|
|
|
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 Be 1S 0.25853
|
|
|
|
|
2 2S -0.23165 0.21265
|
|
|
|
|
3 3S 0.07994 -0.07593 0.02836
|
|
|
|
|
4 4S -0.02234 0.03965 -0.02353 0.07777
|
|
|
|
|
5 5S -0.05452 0.08974 -0.05149 0.16266 0.34047
|
|
|
|
|
6 6S -0.02446 0.04079 -0.02354 0.07500 0.15696
|
|
|
|
|
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 0.00000
|
|
|
|
|
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 0.00000 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 0.00000 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
|
|
|
|
|
6 7 8 9 10
|
|
|
|
|
6 6S 0.07237
|
|
|
|
|
7 7PX 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ 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
|
|
|
|
|
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|
|
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
|
|
|
|
|
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
|
|
|
|
|
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
|
|
|
|
|
Beta Density Matrix:
|
|
|
|
|
1 2 3 4 5
|
|
|
|
|
1 1 Be 1S 0.25853
|
|
|
|
|
2 2S -0.23165 0.21265
|
|
|
|
|
3 3S 0.07994 -0.07593 0.02836
|
|
|
|
|
4 4S -0.02234 0.03965 -0.02353 0.07777
|
|
|
|
|
5 5S -0.05452 0.08974 -0.05149 0.16266 0.34047
|
|
|
|
|
6 6S -0.02446 0.04079 -0.02354 0.07500 0.15696
|
|
|
|
|
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 0.00000
|
|
|
|
|
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 0.00000 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 0.00000 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
|
|
|
|
|
6 7 8 9 10
|
|
|
|
|
6 6S 0.07237
|
|
|
|
|
7 7PX 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ 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
|
|
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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
|
|
|
|
|
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 Be 1S 0.51706
|
|
|
|
|
2 2S 0.37976 0.42530
|
|
|
|
|
3 3S 0.08070 0.12823 0.05673
|
|
|
|
|
4 4S -0.01023 -0.03691 -0.03569 0.15553
|
|
|
|
|
5 5S -0.01325 -0.04693 -0.04922 0.28109 0.68095
|
|
|
|
|
6 6S -0.00309 -0.01137 -0.01267 0.08787 0.27157
|
|
|
|
|
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 0.00000
|
|
|
|
|
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 0.00000 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 0.00000 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
|
|
|
|
|
6 7 8 9 10
|
|
|
|
|
6 6S 0.14473
|
|
|
|
|
7 7PX 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ 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 0.00000
|
|
|
|
|
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
|
|
|
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|
|
|
|
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
|
|
|
|
|
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
|
|
|
|
|
Gross orbital populations:
|
|
|
|
|
Total Alpha Beta Spin
|
|
|
|
|
1 1 Be 1S 0.95095 0.47547 0.47547 0.00000
|
|
|
|
|
2 2S 0.83808 0.41904 0.41904 0.00000
|
|
|
|
|
3 3S 0.16808 0.08404 0.08404 0.00000
|
|
|
|
|
4 4S 0.44166 0.22083 0.22083 0.00000
|
|
|
|
|
5 5S 1.12420 0.56210 0.56210 0.00000
|
|
|
|
|
6 6S 0.47703 0.23852 0.23852 0.00000
|
|
|
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
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 0.00000 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
62 18F-3 0.00000 0.00000 0.00000 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 Be 4.000000
|
|
|
|
|
Atomic-Atomic Spin Densities.
|
|
|
|
|
1
|
|
|
|
|
1 Be 0.000000
|
|
|
|
|
Mulliken charges and spin densities:
|
|
|
|
|
1 2
|
|
|
|
|
1 Be 0.000000 0.000000
|
|
|
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
|
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
|
|
|
1 2
|
|
|
|
|
1 Be 0.000000 0.000000
|
|
|
|
|
Electronic spatial extent (au): <R**2>= 17.3153
|
|
|
|
|
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= -7.7632 YY= -7.7632 ZZ= -7.7632
|
|
|
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
|
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
|
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
|
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
|
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
|
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
|
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
|
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
|
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
|
|
|
XXXX= -20.3483 YYYY= -20.3483 ZZZZ= -20.3483 XXXY= 0.0000
|
|
|
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
|
|
|
ZZZY= 0.0000 XXYY= -6.7828 XXZZ= -6.7828 YYZZ= -6.7828
|
|
|
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
|
|
|
N-N= 0.000000000000D+00 E-N=-3.363519933877D+01 KE= 1.457303145161D+01
|
|
|
|
|
Symmetry AG KE= 1.457303145161D+01
|
|
|
|
|
Symmetry B1G KE= 3.912694892984D-61
|
|
|
|
|
Symmetry B2G KE= 4.112018871222D-61
|
|
|
|
|
Symmetry B3G KE= 3.553039957060D-61
|
|
|
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
|
|
|
Symmetry B1U KE= 0.000000000000D+00
|
|
|
|
|
Symmetry B2U KE= 0.000000000000D+00
|
|
|
|
|
Symmetry B3U KE= 0.000000000000D+00
|
|
|
|
|
Orbital energies and kinetic energies (alpha):
|
|
|
|
|
1 2
|
|
|
|
|
1 (A1G)--O -4.732663 6.785390
|
|
|
|
|
2 (A1G)--O -0.309264 0.501126
|
|
|
|
|
3 (T1U)--V 0.038192 0.136321
|
|
|
|
|
4 (T1U)--V 0.038192 0.136321
|
|
|
|
|
5 (T1U)--V 0.038192 0.136321
|
|
|
|
|
6 (A1G)--V 0.124863 0.268034
|
|
|
|
|
7 (T1U)--V 0.144232 0.312801
|
|
|
|
|
8 (T1U)--V 0.144232 0.312801
|
|
|
|
|
9 (T1U)--V 0.144232 0.312801
|
|
|
|
|
10 (EG)--V 0.397948 0.464178
|
|
|
|
|
11 (T2G)--V 0.397948 0.464178
|
|
|
|
|
12 (EG)--V 0.397948 0.464178
|
|
|
|
|
13 (T2G)--V 0.397948 0.464178
|
|
|
|
|
14 (T2G)--V 0.397948 0.464178
|
|
|
|
|
15 (T1U)--V 0.451675 0.748648
|
|
|
|
|
16 (T1U)--V 0.451675 0.748648
|
|
|
|
|
17 (T1U)--V 0.451675 0.748648
|
|
|
|
|
18 (A1G)--V 0.668561 1.344836
|
|
|
|
|
19 (A2U)--V 0.809514 0.861659
|
|
|
|
|
20 V 0.809514 0.861659
|
|
|
|
|
21 V 0.809514 0.861659
|
|
|
|
|
22 V 0.809514 0.861659
|
|
|
|
|
23 V 0.809514 0.861659
|
|
|
|
|
24 V 0.809514 0.861659
|
|
|
|
|
25 V 0.809514 0.861659
|
|
|
|
|
26 (EG)--V 1.193368 1.429298
|
|
|
|
|
27 (T2G)--V 1.193368 1.429298
|
|
|
|
|
28 (T2G)--V 1.193368 1.429298
|
|
|
|
|
29 (T2G)--V 1.193368 1.429298
|
|
|
|
|
30 (EG)--V 1.193368 1.429298
|
|
|
|
|
31 (T1U)--V 1.211837 1.841323
|
|
|
|
|
32 (T1U)--V 1.211837 1.841323
|
|
|
|
|
33 (T1U)--V 1.211837 1.841323
|
|
|
|
|
34 (T2G)--V 1.539503 1.606822
|
|
|
|
|
35 V 1.539503 1.606822
|
|
|
|
|
36 V 1.539503 1.606822
|
|
|
|
|
37 (T2G)--V 1.539503 1.606822
|
|
|
|
|
38 V 1.539503 1.606822
|
|
|
|
|
39 V 1.539503 1.606822
|
|
|
|
|
40 V 1.539503 1.606822
|
|
|
|
|
41 (T2G)--V 1.539503 1.606822
|
|
|
|
|
42 V 1.539503 1.606822
|
|
|
|
|
43 V 2.040831 2.212217
|
|
|
|
|
44 V 2.040831 2.212217
|
|
|
|
|
45 (A2U)--V 2.040831 2.212217
|
|
|
|
|
46 V 2.040831 2.212217
|
|
|
|
|
47 V 2.040831 2.212217
|
|
|
|
|
48 V 2.040831 2.212217
|
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49 V 2.040831 2.212217
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50 (A1G)--V 2.948788 5.672008
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|
51 (T2G)--V 3.009013 3.565467
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52 (T2G)--V 3.009013 3.565467
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|
53 (T2G)--V 3.009013 3.565467
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54 (EG)--V 3.009013 3.565467
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|
55 (EG)--V 3.009013 3.565467
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|
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|
56 (EU)--V 3.167383 3.315000
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|
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|
57 V 3.167383 3.315000
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|
|
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|
58 V 3.167383 3.315000
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|
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|
|
59 V 3.167383 3.315000
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|
|
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|
60 V 3.167383 3.315000
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|
|
|
|
61 V 3.167383 3.315000
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|
|
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|
62 V 3.167383 3.315000
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|
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|
63 (EU)--V 3.167383 3.315000
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|
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|
64 V 3.167383 3.315000
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|
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|
65 V 3.167383 3.315000
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|
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|
66 V 3.167383 3.315000
|
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|
67 (T1U)--V 3.792249 6.155448
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|
68 (T1U)--V 3.792249 6.155448
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|
69 (T1U)--V 3.792249 6.155448
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|
70 (T2G)--V 3.871554 4.165116
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|
71 (T2G)--V 3.871554 4.165116
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|
72 V 3.871554 4.165116
|
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|
73 (T2G)--V 3.871554 4.165116
|
|
|
|
|
74 V 3.871554 4.165116
|
|
|
|
|
75 V 3.871554 4.165116
|
|
|
|
|
76 V 3.871554 4.165116
|
|
|
|
|
77 V 3.871554 4.165116
|
|
|
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|
78 V 3.871554 4.165116
|
|
|
|
|
79 V 4.330861 4.827757
|
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|
80 V 4.330861 4.827757
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|
81 V 4.330861 4.827757
|
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|
82 V 4.330861 4.827757
|
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|
83 V 4.330861 4.827757
|
|
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|
84 (A2U)--V 4.330861 4.827757
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|
85 V 4.330861 4.827757
|
|
|
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|
86 (T2G)--V 7.286185 8.702295
|
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|
87 (T2G)--V 7.286185 8.702295
|
|
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|
|
88 (T2G)--V 7.286185 8.702295
|
|
|
|
|
89 (EG)--V 7.286185 8.702295
|
|
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|
|
90 (EG)--V 7.286185 8.702295
|
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|
91 (A1G)--V 16.901017 33.249453
|
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|
Total kinetic energy from orbitals= 1.457303145161D+01
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|
Isotropic Fermi Contact Couplings
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|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
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|
1 Be(9) 0.00000 0.00000 0.00000 0.00000
|
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|
--------------------------------------------------------
|
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|
Center ---- Spin Dipole Couplings ----
|
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|
3XX-RR 3YY-RR 3ZZ-RR
|
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|
|
--------------------------------------------------------
|
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|
|
1 Atom 0.000000 0.000000 0.000000
|
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|
|
|
--------------------------------------------------------
|
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|
XY XZ YZ
|
|
|
|
|
--------------------------------------------------------
|
|
|
|
|
1 Atom 0.000000 0.000000 0.000000
|
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|
|
--------------------------------------------------------
|
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---------------------------------------------------------------------------------
|
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|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
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---------------------------------------------------------------------------------
|
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|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
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|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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|
|
1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
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|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
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---------------------------------------------------------------------------------
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No NMR shielding tensors so no spin-rotation constants.
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|
Leave Link 601 at Mon Apr 1 13:38:32 2019, MaxMem= 13421772800 cpu: 10.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
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|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\CC-pV5Z\Be1\LOOS\01-Apr-2019\0\\#
|
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|
p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\Be\\Version=ES64L-G09Rev
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|
D.01\State=1-A1G\HF=-14.5730109\MP2=-14.602897\MP3=-14.6104912\PUHF=-1
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|
4.5730109\PMP2-0=-14.602897\MP4SDQ=-14.6147522\CCSD=-14.6190764\CCSD(T
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)=-14.6190764\RMSD=1.497e-09\PG=OH [O(Be1)]\\@
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EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS.
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Job cpu time: 0 days 0 hours 13 minutes 2.3 seconds.
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File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Mon Apr 1 13:38:32 2019.
|
