1979 lines
120 KiB
Plaintext
1979 lines
120 KiB
Plaintext
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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/42961/Gau-10198.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10199.
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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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3-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ 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=1,7=10,11=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 Wed Apr 3 23:30:22 2019, MaxMem= 0 cpu: 0.1
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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 Wed Apr 3 23:30:22 2019, MaxMem= 33554432 cpu: 0.2
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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 Wed Apr 3 23:30:23 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 32 were deleted.
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AO basis set (Overlap normalization):
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Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.6863000000D+04 0.2378487177D-03
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0.1030000000D+04 0.1840300287D-02
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0.2347000000D+03 0.9525866910D-02
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0.6656000000D+02 0.3825311494D-01
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0.2169000000D+02 0.1208886148D+00
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0.7734000000D+01 0.2842867166D+00
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0.2916000000D+01 0.4302852592D+00
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0.1130000000D+01 0.2672517088D+00
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Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2347000000D+03 -0.2265484465D-04
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0.6656000000D+02 -0.1659512842D-03
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0.2169000000D+02 -0.2303610689D-02
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0.7734000000D+01 -0.1232783480D-01
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0.2916000000D+01 -0.6755400228D-01
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0.1130000000D+01 -0.1611681351D+00
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0.1101000000D+00 0.1063004003D+01
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2577000000D+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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0.4409000000D-01 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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0.1699831000D-01 0.1000000000D+01
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Atom Be1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.7436000000D+01 0.3654877802D-01
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0.1577000000D+01 0.2139751205D+00
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0.4352000000D+00 0.8448841030D+00
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Atom Be1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.1438000000D+00 0.1000000000D+01
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Atom Be1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.4994000000D-01 0.1000000000D+01
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Atom Be1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.1209716000D-01 0.1000000000D+01
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Atom Be1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.3480000000D+00 0.1000000000D+01
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Atom Be1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.1803000000D+00 0.1000000000D+01
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Atom Be1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
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0.3932259000D-01 0.1000000000D+01
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Atom Be1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
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0.3250000000D+00 0.1000000000D+01
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Atom Be1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
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0.1005965000D+00 0.1000000000D+01
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There are 14 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 11 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 3 symmetry adapted basis functions of B2G symmetry.
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There are 3 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 8 symmetry adapted basis functions of B1U symmetry.
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There are 8 symmetry adapted basis functions of B2U symmetry.
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There are 8 symmetry adapted basis functions of B3U symmetry.
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46 basis functions, 74 primitive gaussians, 55 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 Wed Apr 3 23:30:23 2019, MaxMem= 33554432 cpu: 0.1
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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= 46 RedAO= T EigKep= 5.94D-02 NBF= 11 3 3 3 2 8 8 8
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NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8
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Leave Link 302 at Wed Apr 3 23:30:23 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Apr 3 23:30:23 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.21D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 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= -14.5150530537951
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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) (T2G)
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(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
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(T1U) (T1U) (T1U) (A1G)
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The electronic state of the initial guess is 1-A1G.
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Leave Link 401 at Wed Apr 3 23:30:23 2019, MaxMem= 33554432 cpu: 0.3
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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=2576286.
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IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414
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LenX= 33365414 LenY= 33361948
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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= 1081 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= -14.5678112599750
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DIIS: error= 3.41D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -14.5678112599750 IErMin= 1 ErrMin= 3.41D-02
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ErrMax= 3.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-02 BMatP= 1.31D-02
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IDIUse=3 WtCom= 6.59D-01 WtEn= 3.41D-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= 0.359 Goal= None Shift= 0.000
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GapD= 0.359 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=2.45D-03 MaxDP=4.51D-02 OVMax= 1.56D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -14.5702220171086 Delta-E= -0.002410757134 Rises=F Damp=T
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DIIS: error= 1.82D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -14.5702220171086 IErMin= 2 ErrMin= 1.82D-02
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ErrMax= 1.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-03 BMatP= 1.31D-02
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IDIUse=3 WtCom= 8.18D-01 WtEn= 1.82D-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: -0.936D+00 0.194D+01
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Gap= 0.331 Goal= None Shift= 0.000
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RMSDP=1.45D-03 MaxDP=3.27D-02 DE=-2.41D-03 OVMax= 4.10D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -14.5728722573447 Delta-E= -0.002650240236 Rises=F Damp=F
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DIIS: error= 3.18D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -14.5728722573447 IErMin= 3 ErrMin= 3.18D-04
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ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 3.73D-03
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IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03
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Coeff-Com: 0.326D+00-0.630D+00 0.130D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.325D+00-0.628D+00 0.130D+01
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Gap= 0.331 Goal= None Shift= 0.000
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||
|
RMSDP=7.32D-05 MaxDP=2.71D-03 DE=-2.65D-03 OVMax= 1.79D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -14.5728752017149 Delta-E= -0.000002944370 Rises=F Damp=F
|
||
|
DIIS: error= 3.79D-05 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -14.5728752017149 IErMin= 4 ErrMin= 3.79D-05
|
||
|
ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-09 BMatP= 1.29D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.790D-01 0.154D+00-0.391D+00 0.132D+01
|
||
|
Coeff: -0.790D-01 0.154D+00-0.391D+00 0.132D+01
|
||
|
Gap= 0.331 Goal= None Shift= 0.000
|
||
|
RMSDP=1.22D-05 MaxDP=2.65D-04 DE=-2.94D-06 OVMax= 3.35D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -14.5728752620818 Delta-E= -0.000000060367 Rises=F Damp=F
|
||
|
DIIS: error= 1.90D-06 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -14.5728752620818 IErMin= 5 ErrMin= 1.90D-06
|
||
|
ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 7.72D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.982D-02-0.191D-01 0.497D-01-0.207D+00 0.117D+01
|
||
|
Coeff: 0.982D-02-0.191D-01 0.497D-01-0.207D+00 0.117D+01
|
||
|
Gap= 0.331 Goal= None Shift= 0.000
|
||
|
RMSDP=1.16D-06 MaxDP=2.22D-05 DE=-6.04D-08 OVMax= 1.97D-05
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -14.5728752622911 Delta-E= -0.000000000209 Rises=F Damp=F
|
||
|
DIIS: error= 2.36D-07 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -14.5728752622911 IErMin= 6 ErrMin= 2.36D-07
|
||
|
ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 2.84D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.173D-02 0.337D-02-0.895D-02 0.407D-01-0.284D+00 0.125D+01
|
||
|
Coeff: -0.173D-02 0.337D-02-0.895D-02 0.407D-01-0.284D+00 0.125D+01
|
||
|
Gap= 0.331 Goal= None Shift= 0.000
|
||
|
RMSDP=1.13D-07 MaxDP=2.63D-06 DE=-2.09D-10 OVMax= 1.33D-06
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -14.5728752622925 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 6.62D-09 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -14.5728752622925 IErMin= 7 ErrMin= 6.62D-09
|
||
|
ErrMax= 6.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-16 BMatP= 3.21D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.434D-04-0.850D-04 0.224D-03-0.100D-02 0.603D-02-0.391D-01
|
||
|
Coeff-Com: 0.103D+01
|
||
|
Coeff: 0.434D-04-0.850D-04 0.224D-03-0.100D-02 0.603D-02-0.391D-01
|
||
|
Coeff: 0.103D+01
|
||
|
Gap= 0.331 Goal= None Shift= 0.000
|
||
|
RMSDP=2.01D-09 MaxDP=3.99D-08 DE=-1.45D-12 OVMax= 2.81D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -14.5728752623 A.U. after 7 cycles
|
||
|
NFock= 7 Conv=0.20D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.457090516290D+01 PE=-3.363273551515D+01 EE= 4.488955089957D+00
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Apr 3 23:30:24 2019, MaxMem= 33554432 cpu: 0.7
|
||
|
(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= 1.21D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 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 5.79D-04
|
||
|
Largest core mixing into a valence orbital is 2.10D-04
|
||
|
Largest valence mixing into a core orbital is 5.79D-04
|
||
|
Largest core mixing into a valence orbital is 2.10D-04
|
||
|
Range of M.O.s used for correlation: 2 46
|
||
|
NBasis= 46 NAE= 2 NBE= 2 NFC= 1 NFV= 0
|
||
|
NROrb= 45 NOA= 1 NOB= 1 NVA= 44 NVB= 44
|
||
|
Singles contribution to E2= -0.9741864785D-19
|
||
|
Leave Link 801 at Wed Apr 3 23:30:25 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 1 LenV= 33292323
|
||
|
LASXX= 5722 LTotXX= 5722 LenRXX= 5722
|
||
|
LTotAB= 6311 MaxLAS= 69300 LenRXY= 69300
|
||
|
NonZer= 75915 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 795918
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
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= 33292323
|
||
|
LASXX= 5722 LTotXX= 5722 LenRXX= 5722
|
||
|
LTotAB= 5988 MaxLAS= 69300 LenRXY= 69300
|
||
|
NonZer= 75915 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 795918
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
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 = 0.2871944309D-01 E2= -0.2831015299D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1014258075D+01
|
||
|
E2 = -0.2831015299D-01 EUMP2 = -0.14601185415286D+02
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.14572875262D+02 E(PMP2)= -0.14601185415D+02
|
||
|
Leave Link 804 at Wed Apr 3 23:30:26 2019, MaxMem= 33554432 cpu: 1.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
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=2533663.
|
||
|
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= 1081 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)= 0.96087957D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 5.5909434D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0275197997
|
||
|
E3= -0.87957438D-02 EROMP3= -0.14609981159D+02
|
||
|
E4(SDQ)= -0.42043458D-02 ROMP4(SDQ)= -0.14614185505D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.27497101E-01 E(Corr)= -14.600372363
|
||
|
NORM(A)= 0.10133905D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 7.5629236D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0278595377
|
||
|
DE(Corr)= -0.36027016E-01 E(CORR)= -14.608902279 Delta=-8.53D-03
|
||
|
NORM(A)= 0.10138078D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 7.4318921D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0523546361
|
||
|
DE(Corr)= -0.36200580E-01 E(CORR)= -14.609075843 Delta=-1.74D-04
|
||
|
NORM(A)= 0.10694874D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 3.0185758D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0408476956
|
||
|
DE(Corr)= -0.48777076E-01 E(CORR)= -14.621652338 Delta=-1.26D-02
|
||
|
NORM(A)= 0.10377222D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 2.0711345D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0410782077
|
||
|
DE(Corr)= -0.43155641E-01 E(CORR)= -14.616030903 Delta= 5.62D-03
|
||
|
NORM(A)= 0.10383108D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.9623742D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0457911760
|
||
|
DE(Corr)= -0.43272748E-01 E(CORR)= -14.616148011 Delta=-1.17D-04
|
||
|
NORM(A)= 0.10506066D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 9.8901388D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0455871397
|
||
|
DE(Corr)= -0.45688050E-01 E(CORR)= -14.618563313 Delta=-2.42D-03
|
||
|
NORM(A)= 0.10500171D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 3.7245090D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0455820380
|
||
|
DE(Corr)= -0.45584156E-01 E(CORR)= -14.618459419 Delta= 1.04D-04
|
||
|
NORM(A)= 0.10500031D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.1120452D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0455813471
|
||
|
DE(Corr)= -0.45581654E-01 E(CORR)= -14.618456916 Delta= 2.50D-06
|
||
|
NORM(A)= 0.10500014D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 2.4330583D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0455811828
|
||
|
DE(Corr)= -0.45581278E-01 E(CORR)= -14.618456540 Delta= 3.76D-07
|
||
|
NORM(A)= 0.10500009D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 5.2155330D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.0455811761
|
||
|
DE(Corr)= -0.45581185E-01 E(CORR)= -14.618456447 Delta= 9.25D-08
|
||
|
NORM(A)= 0.10500009D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 9.25D-08 Conv= 1.00D-07 ErrA1= 5.22D-07 Conv= 1.00D-05
|
||
|
Dominant configurations:
|
||
|
***********************
|
||
|
Spin Case I J A B Value
|
||
|
ABAB 2 2 7 7 -0.105734D+00
|
||
|
ABAB 2 2 9 9 -0.105734D+00
|
||
|
ABAB 2 2 8 8 -0.105734D+00
|
||
|
Largest amplitude= 1.06D-01
|
||
|
Time for triples= 0.01 seconds.
|
||
|
T4(CCSD)= 0.00000000D+00
|
||
|
T5(CCSD)= 0.00000000D+00
|
||
|
CCSD(T)= -0.14618456447D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Apr 3 23:30:30 2019, MaxMem= 33554432 cpu: 2.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G)
|
||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||
|
(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
|
||
|
(A2U) (?A) (?A) (?A) (?A) (?A) (?A) (EG) (EG)
|
||
|
(T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (T2G)
|
||
|
(T2G) (EG) (T2G) (?A) (A2U) (?A) (?A) (?A) (?A)
|
||
|
(?A) (A1G)
|
||
|
The electronic state is 1-A1G.
|
||
|
Alpha occ. eigenvalues -- -4.73268 -0.30928
|
||
|
Alpha virt. eigenvalues -- 0.02143 0.02143 0.02143 0.03924 0.07152
|
||
|
Alpha virt. eigenvalues -- 0.07152 0.07152 0.12770 0.12770 0.12770
|
||
|
Alpha virt. eigenvalues -- 0.12770 0.12770 0.27834 0.28083 0.28083
|
||
|
Alpha virt. eigenvalues -- 0.28083 0.42328 0.42328 0.42328 0.42328
|
||
|
Alpha virt. eigenvalues -- 0.42328 0.42328 0.42328 0.53486 0.53486
|
||
|
Alpha virt. eigenvalues -- 0.53486 0.53486 0.53486 1.02474 1.02474
|
||
|
Alpha virt. eigenvalues -- 1.02474 1.43747 1.43747 1.43747 1.43747
|
||
|
Alpha virt. eigenvalues -- 1.43747 1.46761 1.46761 1.46761 1.46761
|
||
|
Alpha virt. eigenvalues -- 1.46761 1.46761 1.46761 1.75719
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
||
|
Eigenvalues -- -4.73268 -0.30928 0.02143 0.02143 0.02143
|
||
|
1 1 Be 1S 0.99209 -0.18080 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00758 0.54418 0.00000 0.00000 0.00000
|
||
|
3 3S 0.01836 0.22808 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00316 0.31485 0.00000 0.00000 0.00000
|
||
|
5 5S -0.00083 0.00267 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.06232 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.06232
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.06232 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.14005 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.14005
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.14005 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.05983 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.05983
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.05983 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.90974 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.90974
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.90974 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
||
|
Eigenvalues -- 0.03924 0.07152 0.07152 0.07152 0.12770
|
||
|
1 1 Be 1S 0.06545 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00613 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.03106 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -1.28660 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 1.82047 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.17757 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.17757 0.00000
|
||
|
8 6PZ 0.00000 0.17757 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.12504 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.12504 0.00000
|
||
|
11 7PZ 0.00000 0.12504 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.98034 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.98034 0.00000
|
||
|
14 8PZ 0.00000 0.98034 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.77999 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.77999 0.00000
|
||
|
17 9PZ 0.00000 -0.77999 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.01711
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.05854
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.02942
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.10063
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.28883
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.98802
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V
|
||
|
Eigenvalues -- 0.12770 0.12770 0.12770 0.12770 0.27834
|
||
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.02225
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.50324
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.61366
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 3.19852
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -1.42415
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.05854 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.06099 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.06099 0.00000
|
||
|
21 10D+2 0.01711 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.06099 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.10063 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.10484 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.10484 0.00000
|
||
|
26 11D+2 -0.02942 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.10484 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.98802 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 1.02937 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 1.02937 0.00000
|
||
|
31 12D+2 0.28883 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 1.02937 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(T1U)--V (T1U)--V (T1U)--V (A2U)--V V
|
||
|
Eigenvalues -- 0.28083 0.28083 0.28083 0.42328 0.42328
|
||
|
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 6PX -0.20080 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.20080 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.20080 0.00000 0.00000 0.00000
|
||
|
9 7PX -1.25348 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -1.25348 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -1.25348 0.00000 0.00000 0.00000
|
||
|
12 8PX 1.44371 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 1.44371 0.00000 0.00000
|
||
|
14 8PZ 0.00000 1.44371 0.00000 0.00000 0.00000
|
||
|
15 9PX -0.43800 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.43800 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.43800 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.10171
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 -0.10394 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.02141
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.02335
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 1.04578 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.21541
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.42328 0.42328 0.42328 0.42328 0.42328
|
||
|
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 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.06723 0.00000 0.00000 -0.07927 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02141
|
||
|
35 13F-1 0.00000 0.05173 -0.09015 0.00000 0.00000
|
||
|
36 13F+2 -0.07927 0.00000 0.00000 0.06723 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.10171
|
||
|
39 13F-3 0.00000 -0.09015 -0.05173 0.00000 0.00000
|
||
|
40 14F 0 0.67641 0.00000 0.00000 0.79757 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.21541
|
||
|
42 14F-1 0.00000 -0.52050 0.90704 0.00000 0.00000
|
||
|
43 14F+2 0.79757 0.00000 0.00000 -0.67641 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.02335
|
||
|
46 14F-3 0.00000 0.90704 0.52050 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(EG)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 0.53486 0.53486 0.53486 0.53486 0.53486
|
||
|
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 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.20783 -0.26065 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.33336 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.33336 0.00000 0.00000
|
||
|
21 10D+2 -0.26065 0.20783 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.33336
|
||
|
23 11D 0 0.85476 1.07198 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 1.37104 0.00000
|
||
|
25 11D-1 0.00000 0.00000 1.37104 0.00000 0.00000
|
||
|
26 11D+2 1.07198 -0.85476 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.37104
|
||
|
28 12D 0 -0.27022 -0.33889 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.43344 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.43344 0.00000 0.00000
|
||
|
31 12D+2 -0.33889 0.27022 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.43344
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
|
||
|
Eigenvalues -- 1.02474 1.02474 1.02474 1.43747 1.43747
|
||
|
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 6PX -1.38264 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -1.38264 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -1.38264 0.00000 0.00000 0.00000
|
||
|
9 7PX 1.61358 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 1.61358 0.00000 0.00000
|
||
|
11 7PZ 0.00000 1.61358 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.82985 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.82985 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.82985 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.20463 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.20463 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.20463 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.13281 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.85427
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 1.84951 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.10611 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -1.48152
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -1.47772 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.01744 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.24353
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.24290 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(T2G)--V (EG)--V (T2G)--V V (A2U)--V
|
||
|
Eigenvalues -- 1.43747 1.43747 1.43747 1.46761 1.46761
|
||
|
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 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 1.84951 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 1.85427 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.13281 0.00000 0.00000 0.00000
|
||
|
22 10D-2 1.85427 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -1.47772 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -1.48152 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.10611 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -1.48152 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.24290 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.24353 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.01744 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.24353 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 1.09245 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 1.13551
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.30975 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.43722 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.45446
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.12397 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.46761 1.46761 1.46761 1.46761 1.46761
|
||
|
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 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 1.01011 0.51870 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.30975 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.98484 -0.56522
|
||
|
36 13F+2 -0.51870 1.01011 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 1.09245 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.56522 0.98484
|
||
|
40 14F 0 -0.40427 -0.20760 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.12397 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.39416 0.22622
|
||
|
43 14F+2 0.20760 -0.40427 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -0.43722 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 -0.22622 -0.39416
|
||
|
46
|
||
|
(A1G)--V
|
||
|
Eigenvalues -- 1.75719
|
||
|
1 1 Be 1S 1.21053
|
||
|
2 2S 4.19208
|
||
|
3 3S -2.52154
|
||
|
4 4S -3.21881
|
||
|
5 5S 1.08463
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000
|
||
|
8 6PZ 0.00000
|
||
|
9 7PX 0.00000
|
||
|
10 7PY 0.00000
|
||
|
11 7PZ 0.00000
|
||
|
12 8PX 0.00000
|
||
|
13 8PY 0.00000
|
||
|
14 8PZ 0.00000
|
||
|
15 9PX 0.00000
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000
|
||
|
18 10D 0 0.00000
|
||
|
19 10D+1 0.00000
|
||
|
20 10D-1 0.00000
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000
|
||
|
23 11D 0 0.00000
|
||
|
24 11D+1 0.00000
|
||
|
25 11D-1 0.00000
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000
|
||
|
28 12D 0 0.00000
|
||
|
29 12D+1 0.00000
|
||
|
30 12D-1 0.00000
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000
|
||
|
33 13F 0 0.00000
|
||
|
34 13F+1 0.00000
|
||
|
35 13F-1 0.00000
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000
|
||
|
38 13F+3 0.00000
|
||
|
39 13F-3 0.00000
|
||
|
40 14F 0 0.00000
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000
|
||
|
43 14F+2 0.00000
|
||
|
44 14F-2 0.00000
|
||
|
45 14F+3 0.00000
|
||
|
46 14F-3 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 1.01692
|
||
|
2 2S -0.10591 0.29619
|
||
|
3 3S -0.02302 0.12398 0.05236
|
||
|
4 4S -0.05379 0.17131 0.07187 0.09914
|
||
|
5 5S -0.00130 0.00146 0.00059 0.00084 0.00001
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00000
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 14F-3 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 1.01692
|
||
|
2 2S -0.10591 0.29619
|
||
|
3 3S -0.02302 0.12398 0.05236
|
||
|
4 4S -0.05379 0.17131 0.07187 0.09914
|
||
|
5 5S -0.00130 0.00146 0.00059 0.00084 0.00001
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00000
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 14F-3 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Be 1S 2.03385
|
||
|
2 2S -0.01211 0.59238
|
||
|
3 3S -0.01983 0.19618 0.10472
|
||
|
4 4S -0.01444 0.29693 0.08534 0.19828
|
||
|
5 5S -0.00017 0.00167 0.00040 0.00142 0.00002
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00000
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00000
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 14F-3 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Be 1S 1.98728 0.99364 0.99364 0.00000
|
||
|
2 2S 1.07505 0.53753 0.53753 0.00000
|
||
|
3 3S 0.36681 0.18340 0.18340 0.00000
|
||
|
4 4S 0.56752 0.28376 0.28376 0.00000
|
||
|
5 5S 0.00333 0.00167 0.00167 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 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>= 17.3260
|
||
|
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= -7.7680 YY= -7.7680 ZZ= -7.7680
|
||
|
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= -20.4024 YYYY= -20.4024 ZZZZ= -20.4024 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -6.8008 XXZZ= -6.8008 YYZZ= -6.8008
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-3.363273551408D+01 KE= 1.457090516290D+01
|
||
|
Symmetry AG KE= 1.457090516290D+01
|
||
|
Symmetry B1G KE= 1.045144660629D-61
|
||
|
Symmetry B2G KE= 7.677309162379D-62
|
||
|
Symmetry B3G KE= 1.293174031498D-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 -4.732684 6.784429
|
||
|
2 (A1G)--O -0.309276 0.501023
|
||
|
3 (T1U)--V 0.021431 0.053147
|
||
|
4 (T1U)--V 0.021431 0.053147
|
||
|
5 (T1U)--V 0.021431 0.053147
|
||
|
6 (A1G)--V 0.039236 0.076459
|
||
|
7 (T1U)--V 0.071517 0.212683
|
||
|
8 (T1U)--V 0.071517 0.212683
|
||
|
9 (T1U)--V 0.071517 0.212683
|
||
|
10 (EG)--V 0.127700 0.134535
|
||
|
11 (EG)--V 0.127700 0.134535
|
||
|
12 (T2G)--V 0.127700 0.134535
|
||
|
13 (T2G)--V 0.127700 0.134535
|
||
|
14 (T2G)--V 0.127700 0.134535
|
||
|
15 (A1G)--V 0.278336 0.549644
|
||
|
16 (T1U)--V 0.280833 0.529847
|
||
|
17 (T1U)--V 0.280833 0.529847
|
||
|
18 (T1U)--V 0.280833 0.529847
|
||
|
19 (A2U)--V 0.423280 0.438661
|
||
|
20 V 0.423280 0.438661
|
||
|
21 V 0.423280 0.438661
|
||
|
22 V 0.423280 0.438661
|
||
|
23 V 0.423280 0.438661
|
||
|
24 V 0.423280 0.438661
|
||
|
25 V 0.423280 0.438661
|
||
|
26 (EG)--V 0.534865 0.622595
|
||
|
27 (EG)--V 0.534865 0.622595
|
||
|
28 (T2G)--V 0.534865 0.622595
|
||
|
29 (T2G)--V 0.534865 0.622595
|
||
|
30 (T2G)--V 0.534865 0.622595
|
||
|
31 (T1U)--V 1.024743 1.970919
|
||
|
32 (T1U)--V 1.024743 1.970919
|
||
|
33 (T1U)--V 1.024743 1.970919
|
||
|
34 (EG)--V 1.437474 1.762020
|
||
|
35 (T2G)--V 1.437474 1.762020
|
||
|
36 (T2G)--V 1.437474 1.762020
|
||
|
37 (EG)--V 1.437474 1.762020
|
||
|
38 (T2G)--V 1.437474 1.762020
|
||
|
39 V 1.467612 1.636356
|
||
|
40 (A2U)--V 1.467612 1.636356
|
||
|
41 V 1.467612 1.636356
|
||
|
42 V 1.467612 1.636356
|
||
|
43 V 1.467612 1.636356
|
||
|
44 V 1.467612 1.636356
|
||
|
45 V 1.467612 1.636356
|
||
|
46 (A1G)--V 1.757186 5.363653
|
||
|
Total kinetic energy from orbitals= 1.457090516290D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Be(9) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Apr 3 23:30:30 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Be1\LOOS\03-Apr-2019
|
||
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Be\\Version=ES6
|
||
|
4L-G09RevD.01\State=1-A1G\HF=-14.5728753\MP2=-14.6011854\MP3=-14.60998
|
||
|
12\PUHF=-14.5728753\PMP2-0=-14.6011854\MP4SDQ=-14.6141855\CCSD=-14.618
|
||
|
4564\CCSD(T)=-14.6184564\RMSD=2.011e-09\PG=OH [O(Be1)]\\@
|
||
|
|
||
|
|
||
|
THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL.
|
||
|
|
||
|
-- GEORGE SANTAYANA
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.
|
||
|
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Apr 3 23:30:30 2019.
|