1420 lines
82 KiB
Plaintext
1420 lines
82 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Mg.inp
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Output=Mg.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1758.inp" -scrdir="/mnt/beegfs/tmpdir/41714/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1759.
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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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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=1,11=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 Mar 27 11:22:18 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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Mg
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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= 24
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AtmWgt= 23.9850450
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 12.0000000
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Leave Link 101 at Wed Mar 27 11:22:18 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 12 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Mg
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Framework group OH[O(Mg)]
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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 12 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 11:22:18 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 14 primitive shells out of 62 were deleted.
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AO basis set (Overlap normalization):
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Atom Mg1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1649000000D+06 0.7284663978D-04
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0.2471000000D+05 0.5655130773D-03
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0.5628000000D+04 0.2956746840D-02
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0.1596000000D+04 0.1227125841D-01
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0.5210000000D+03 0.4264479769D-01
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0.1880000000D+03 0.1227472434D+00
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0.7301000000D+02 0.2741814630D+00
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0.2990000000D+02 0.4005758598D+00
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0.1254000000D+02 0.2635158449D+00
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0.4306000000D+01 0.3470335685D-01
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0.7417000000D+00 0.5027751519D-02
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Atom Mg1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1596000000D+04 -0.3592771708D-04
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0.5210000000D+03 -0.2438981411D-03
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0.1880000000D+03 -0.2467083263D-02
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0.7301000000D+02 -0.1286847819D-01
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0.2990000000D+02 -0.5657331513D-01
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0.1254000000D+02 -0.8419644668D-01
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0.4306000000D+01 0.1950408446D+00
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0.1826000000D+01 0.5662146720D+00
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0.7417000000D+00 0.3618685040D+00
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Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.5210000000D+03 0.5330378663D-05
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0.7301000000D+02 0.2440216066D-03
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0.2990000000D+02 0.8853848983D-03
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0.1254000000D+02 0.3091029187D-02
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0.4306000000D+01 -0.1141639583D-01
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0.1826000000D+01 -0.7041727597D-01
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0.7417000000D+00 -0.2870483765D+00
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0.7612000000D-01 0.1091535994D+01
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Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1457000000D+00 0.1000000000D+01
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Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.3310000000D-01 0.1000000000D+01
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Atom Mg1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.3169000000D+03 0.2074665815D-02
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0.7486000000D+02 0.1628176910D-01
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0.2372000000D+02 0.7384205981D-01
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0.8669000000D+01 0.2142052614D+00
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0.3363000000D+01 0.3819521783D+00
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0.1310000000D+01 0.3978743716D+00
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0.4911000000D+00 0.1525000654D+00
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Atom Mg1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.2372000000D+02 -0.1083719177D-02
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0.8669000000D+01 -0.6019129471D-02
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0.3363000000D+01 -0.2024619303D-01
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0.1310000000D+01 -0.4432394861D-01
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0.4911000000D+00 -0.8205727008D-01
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0.2364000000D+00 0.1088480591D+01
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Atom Mg1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.8733000000D-01 0.1000000000D+01
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Atom Mg1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.3237000000D-01 0.1000000000D+01
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Atom Mg1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.1260000000D+00 0.1000000000D+01
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Atom Mg1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.2940000000D+00 0.1000000000D+01
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Atom Mg1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
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0.2520000000D+00 0.1000000000D+01
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There are 11 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 1 symmetry adapted basis functions of AU symmetry.
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There are 6 symmetry adapted basis functions of B1U symmetry.
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There are 6 symmetry adapted basis functions of B2U symmetry.
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There are 6 symmetry adapted basis functions of B3U symmetry.
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34 basis functions, 97 primitive gaussians, 39 cartesian basis functions
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6 alpha electrons 6 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 Mar 27 11:22:18 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= 34 RedAO= T EigKep= 7.01D-02 NBF= 9 2 2 2 1 6 6 6
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NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6
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Leave Link 302 at Wed Mar 27 11:22:19 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 Mar 27 11:22:19 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.24D-02 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 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= -199.340723743836
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (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) (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 Mar 27 11:22:19 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2179093.
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IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
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LenX= 33477488 LenY= 33475526
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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= 595 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= -199.598772546479
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DIIS: error= 6.13D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -199.598772546479 IErMin= 1 ErrMin= 6.13D-02
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ErrMax= 6.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-02 BMatP= 3.50D-02
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IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-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= 0.305 Goal= None Shift= 0.000
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GapD= 0.305 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=5.97D-03 MaxDP=8.24D-02 OVMax= 2.22D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -199.606006402245 Delta-E= -0.007233855766 Rises=F Damp=T
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DIIS: error= 2.94D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -199.606006402245 IErMin= 2 ErrMin= 2.94D-02
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ErrMax= 2.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-03 BMatP= 3.50D-02
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IDIUse=3 WtCom= 7.06D-01 WtEn= 2.94D-01
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Coeff-Com: -0.943D+00 0.194D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.666D+00 0.167D+01
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Gap= 0.290 Goal= None Shift= 0.000
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RMSDP=2.98D-03 MaxDP=4.08D-02 DE=-7.23D-03 OVMax= 6.64D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -199.613325189316 Delta-E= -0.007318787071 Rises=F Damp=F
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DIIS: error= 9.09D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -199.613325189316 IErMin= 3 ErrMin= 9.09D-04
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ErrMax= 9.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 8.32D-03
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IDIUse=3 WtCom= 9.91D-01 WtEn= 9.09D-03
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Coeff-Com: 0.281D+00-0.583D+00 0.130D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.279D+00-0.578D+00 0.130D+01
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Gap= 0.290 Goal= None Shift= 0.000
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RMSDP=3.04D-04 MaxDP=4.62D-03 DE=-7.32D-03 OVMax= 3.78D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -199.613347024048 Delta-E= -0.000021834732 Rises=F Damp=F
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DIIS: error= 9.57D-05 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -199.613347024048 IErMin= 4 ErrMin= 9.57D-05
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ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-08 BMatP= 7.83D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.494D-01 0.102D+00-0.258D+00 0.121D+01
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Coeff: -0.494D-01 0.102D+00-0.258D+00 0.121D+01
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Gap= 0.290 Goal= None Shift= 0.000
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RMSDP=4.13D-05 MaxDP=7.55D-04 DE=-2.18D-05 OVMax= 6.74D-04
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Cycle 5 Pass 1 IDiag 1:
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E= -199.613347397874 Delta-E= -0.000000373827 Rises=F Damp=F
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DIIS: error= 1.31D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -199.613347397874 IErMin= 5 ErrMin= 1.31D-05
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|
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.66D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.447D-02-0.923D-02 0.259D-01-0.224D+00 0.120D+01
|
|
Coeff: 0.447D-02-0.923D-02 0.259D-01-0.224D+00 0.120D+01
|
|
Gap= 0.290 Goal= None Shift= 0.000
|
|
RMSDP=7.98D-06 MaxDP=1.66D-04 DE=-3.74D-07 OVMax= 1.10D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -199.613347405644 Delta-E= -0.000000007770 Rises=F Damp=F
|
|
DIIS: error= 1.03D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -199.613347405644 IErMin= 6 ErrMin= 1.03D-06
|
|
ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-12 BMatP= 1.24D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.653D-03 0.134D-02-0.372D-02 0.371D-01-0.256D+00 0.122D+01
|
|
Coeff: -0.653D-03 0.134D-02-0.372D-02 0.371D-01-0.256D+00 0.122D+01
|
|
Gap= 0.290 Goal= None Shift= 0.000
|
|
RMSDP=7.40D-07 MaxDP=1.67D-05 DE=-7.77D-09 OVMax= 8.45D-06
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -199.613347405687 Delta-E= -0.000000000043 Rises=F Damp=F
|
|
DIIS: error= 1.75D-08 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -199.613347405687 IErMin= 7 ErrMin= 1.75D-08
|
|
ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-15 BMatP= 8.45D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.336D-04-0.684D-04 0.174D-03-0.171D-02 0.106D-01-0.471D-01
|
|
Coeff-Com: 0.104D+01
|
|
Coeff: 0.336D-04-0.684D-04 0.174D-03-0.171D-02 0.106D-01-0.471D-01
|
|
Coeff: 0.104D+01
|
|
Gap= 0.290 Goal= None Shift= 0.000
|
|
RMSDP=6.33D-09 MaxDP=9.44D-08 DE=-4.26D-11 OVMax= 1.01D-07
|
|
|
|
SCF Done: E(ROHF) = -199.613347406 A.U. after 7 cycles
|
|
NFock= 7 Conv=0.63D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.996109435746D+02 PE=-4.790401260785D+02 EE= 7.981583509824D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 11:22:20 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 3.24D-02 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.02D-04
|
|
Largest core mixing into a valence orbital is 9.68D-05
|
|
Largest valence mixing into a core orbital is 3.02D-04
|
|
Largest core mixing into a valence orbital is 9.68D-05
|
|
Range of M.O.s used for correlation: 6 34
|
|
NBasis= 34 NAE= 6 NBE= 6 NFC= 5 NFV= 0
|
|
NROrb= 29 NOA= 1 NOB= 1 NVA= 28 NVB= 28
|
|
Singles contribution to E2= -0.2382384009D-17
|
|
Leave Link 801 at Wed Mar 27 11:22:20 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= 33296691
|
|
LASXX= 1504 LTotXX= 1504 LenRXX= 1504
|
|
LTotAB= 1761 MaxLAS= 22620 LenRXY= 22620
|
|
NonZer= 25143 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 745020
|
|
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= 33296691
|
|
LASXX= 1504 LTotXX= 1504 LenRXX= 1504
|
|
LTotAB= 1624 MaxLAS= 22620 LenRXY= 22620
|
|
NonZer= 25143 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 745020
|
|
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 = 0.2763277958D-01 E2= -0.2352456167D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1013722240D+01
|
|
E2 = -0.2352456167D-01 EUMP2 = -0.19963687196736D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.19961334741D+03 E(PMP2)= -0.19963687197D+03
|
|
Leave Link 804 at Wed Mar 27 11:22:22 2019, MaxMem= 33554432 cpu: 1.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824.
|
|
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= 595 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)= 0.66136957D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 5.3420337D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0228919923
|
|
E3= -0.59636467D-02 EROMP3= -0.19964283561D+03
|
|
E4(SDQ)= -0.23515837D-02 ROMP4(SDQ)= -0.19964518720D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.22874513E-01 E(Corr)= -199.63622192
|
|
NORM(A)= 0.10129123D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 6.4752191D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0231563398
|
|
DE(Corr)= -0.28666246E-01 E(CORR)= -199.64201365 Delta=-5.79D-03
|
|
NORM(A)= 0.10132954D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 6.3258468D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0158455979
|
|
DE(Corr)= -0.28784054E-01 E(CORR)= -199.64213146 Delta=-1.18D-04
|
|
NORM(A)= 0.10058829D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.0427593D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0270736239
|
|
DE(Corr)= -0.25242995E-01 E(CORR)= -199.63859040 Delta= 3.54D-03
|
|
NORM(A)= 0.10202636D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.0253168D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0320076113
|
|
DE(Corr)= -0.30656651E-01 E(CORR)= -199.64400406 Delta=-5.41D-03
|
|
NORM(A)= 0.10319897D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.0506857D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0336177417
|
|
DE(Corr)= -0.32947958E-01 E(CORR)= -199.64629536 Delta=-2.29D-03
|
|
NORM(A)= 0.10364737D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.3431440D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0337397582
|
|
DE(Corr)= -0.33678327E-01 E(CORR)= -199.64702573 Delta=-7.30D-04
|
|
NORM(A)= 0.10368435D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.1292480D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0337262450
|
|
DE(Corr)= -0.33734252E-01 E(CORR)= -199.64708166 Delta=-5.59D-05
|
|
NORM(A)= 0.10368018D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.2052220D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0337301312
|
|
DE(Corr)= -0.33728045E-01 E(CORR)= -199.64707545 Delta= 6.21D-06
|
|
NORM(A)= 0.10368136D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.7375970D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0337295698
|
|
DE(Corr)= -0.33729824E-01 E(CORR)= -199.64707723 Delta=-1.78D-06
|
|
NORM(A)= 0.10368119D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 8.5465215D-08 conv= 1.00D-05.
|
|
RLE energy= -0.0337295720
|
|
DE(Corr)= -0.33729570E-01 E(CORR)= -199.64707698 Delta= 2.54D-07
|
|
NORM(A)= 0.10368119D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.8330645D-08 conv= 1.00D-05.
|
|
RLE energy= -0.0337295715
|
|
DE(Corr)= -0.33729572E-01 E(CORR)= -199.64707698 Delta=-1.46D-09
|
|
NORM(A)= 0.10368119D+01
|
|
CI/CC converged in 12 iterations to DelEn=-1.46D-09 Conv= 1.00D-07 ErrA1= 1.83D-08 Conv= 1.00D-05
|
|
Largest amplitude= 9.37D-02
|
|
Time for triples= 0.00 seconds.
|
|
T4(CCSD)= 0.00000000D+00
|
|
T5(CCSD)= 0.00000000D+00
|
|
CCSD(T)= -0.19964707698D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 11:22:27 2019, MaxMem= 33554432 cpu: 2.8
|
|
(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) (T1U) (T1U) (T1U) (A1G)
|
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
|
(T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?A)
|
|
(A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G)
|
|
(EG) (T2G) (A1G)
|
|
The electronic state is 1-A1G.
|
|
Alpha occ. eigenvalues -- -49.03178 -3.76770 -2.28208 -2.28208 -2.28208
|
|
Alpha occ. eigenvalues -- -0.25305
|
|
Alpha virt. eigenvalues -- 0.03666 0.03666 0.03666 0.13875 0.18354
|
|
Alpha virt. eigenvalues -- 0.18354 0.18354 0.32214 0.32214 0.32214
|
|
Alpha virt. eigenvalues -- 0.32214 0.32214 0.71461 0.71461 0.71461
|
|
Alpha virt. eigenvalues -- 0.96744 0.96744 0.96744 0.96744 0.96744
|
|
Alpha virt. eigenvalues -- 0.96744 0.96744 0.97020 0.97020 0.97020
|
|
Alpha virt. eigenvalues -- 0.97020 0.97020 1.04825
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -49.03178 -3.76770 -2.28208 -2.28208 -2.28208
|
|
1 1 Mg 1S 1.00201 -0.25322 0.00000 0.00000 0.00000
|
|
2 2S -0.00772 1.02293 0.00000 0.00000 0.00000
|
|
3 3S 0.00065 -0.01092 0.00000 0.00000 0.00000
|
|
4 4S -0.00084 0.02116 0.00000 0.00000 0.00000
|
|
5 5S -0.00020 0.00277 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 1.00031 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 1.00031
|
|
8 6PZ 0.00000 0.00000 1.00031 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.00402 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00402
|
|
11 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00630 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00630
|
|
14 8PZ 0.00000 0.00000 0.00630 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.00157 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00157
|
|
17 9PZ 0.00000 0.00000 -0.00157 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
|
Eigenvalues -- -0.25305 0.03666 0.03666 0.03666 0.13875
|
|
1 1 Mg 1S 0.04884 0.00000 0.00000 0.00000 -0.04651
|
|
2 2S -0.20452 0.00000 0.00000 0.00000 -0.10096
|
|
3 3S 0.50130 0.00000 0.00000 0.00000 -1.41480
|
|
4 4S 0.25987 0.00000 0.00000 0.00000 -0.49052
|
|
5 5S 0.32592 0.00000 0.00000 0.00000 1.97100
|
|
6 6PX 0.00000 0.00000 0.00000 -0.09052 0.00000
|
|
7 6PY 0.00000 0.00000 -0.09052 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.09052 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.12034 0.00000
|
|
10 7PY 0.00000 0.00000 0.12034 0.00000 0.00000
|
|
11 7PZ 0.00000 0.12034 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.01577 0.00000
|
|
13 8PY 0.00000 0.00000 0.01577 0.00000 0.00000
|
|
14 8PZ 0.00000 0.01577 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.94201 0.00000
|
|
16 9PY 0.00000 0.00000 0.94201 0.00000 0.00000
|
|
17 9PZ 0.00000 0.94201 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 0.18354 0.18354 0.18354 0.32214 0.32214
|
|
1 1 Mg 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 -0.15653 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.15653 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.15653 0.00000 0.00000
|
|
9 7PX -0.10729 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.10729 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.10729 0.00000 0.00000
|
|
12 8PX 1.62609 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 1.62609 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 1.62609 0.00000 0.00000
|
|
15 9PX -1.25480 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -1.25480 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.25480 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 1.09075 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 1.10403
|
|
21 10D+2 0.00000 0.00000 0.00000 0.17073 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.14617 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 -0.14794
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.02288 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- 0.32214 0.32214 0.32214 0.71461 0.71461
|
|
1 1 Mg 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 0.29799 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.29799
|
|
9 7PX 0.00000 0.00000 0.00000 -1.84677 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.84677
|
|
12 8PX 0.00000 0.00000 0.00000 1.90759 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.90759
|
|
15 9PX 0.00000 0.00000 0.00000 -0.70698 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.70698
|
|
18 10D 0 0.00000 0.00000 -0.17073 0.00000 0.00000
|
|
19 10D+1 1.10403 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 1.09075 0.00000 0.00000
|
|
22 10D-2 0.00000 1.10403 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.02288 0.00000 0.00000
|
|
24 11D+1 -0.14794 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 -0.14617 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.14794 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(T1U)--V V (A2U)--V V V
|
|
Eigenvalues -- 0.71461 0.96744 0.96744 0.96744 0.96744
|
|
1 1 Mg 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 0.29799 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 -1.84677 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 1.90759 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 -0.70698 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 12F 0 0.00000 -0.15049 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.92214 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.99513
|
|
31 12F+2 0.00000 0.98861 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.38685 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.09855
|
|
26 27 28 29 30
|
|
V V V (EG)--V (T2G)--V
|
|
Eigenvalues -- 0.96744 0.96744 0.96744 0.97020 0.97020
|
|
1 1 Mg 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 -0.98339 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 -0.98507
|
|
21 10D+2 0.00000 0.00000 0.00000 0.05747 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 1.46969 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 1.47220
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.08589 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.98861 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 -0.38685 0.00000 0.00000
|
|
30 12F-1 0.00000 0.09855 0.00000 0.00000 0.00000
|
|
31 12F+2 0.15049 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.92214 0.00000 0.00000
|
|
34 12F-3 0.00000 0.99513 0.00000 0.00000 0.00000
|
|
31 32 33 34
|
|
(T2G)--V (EG)--V (T2G)--V (A1G)--V
|
|
Eigenvalues -- 0.97020 0.97020 0.97020 1.04825
|
|
1 1 Mg 1S 0.00000 0.00000 0.00000 -0.03301
|
|
2 2S 0.00000 0.00000 0.00000 1.91401
|
|
3 3S 0.00000 0.00000 0.00000 4.43302
|
|
4 4S 0.00000 0.00000 0.00000 -3.28931
|
|
5 5S 0.00000 0.00000 0.00000 -1.96657
|
|
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 -0.05747 0.00000 0.00000
|
|
19 10D+1 -0.98507 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.98339 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.98507 0.00000
|
|
23 11D 0 0.00000 0.08589 0.00000 0.00000
|
|
24 11D+1 1.47220 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 1.46969 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 1.47220 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Mg 1S 1.07053
|
|
2 2S -0.27675 1.08828
|
|
3 3S 0.02790 -0.11370 0.25142
|
|
4 4S 0.00650 -0.03150 0.13004 0.06798
|
|
5 5S 0.01502 -0.06382 0.16335 0.08475 0.10623
|
|
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.00063
|
|
7 6PY 0.00000 1.00063
|
|
8 6PZ 0.00000 0.00000 1.00063
|
|
9 7PX -0.00402 0.00000 0.00000 0.00002
|
|
10 7PY 0.00000 -0.00402 0.00000 0.00000 0.00002
|
|
11 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000
|
|
12 8PX 0.00630 0.00000 0.00000 -0.00003 0.00000
|
|
13 8PY 0.00000 0.00630 0.00000 0.00000 -0.00003
|
|
14 8PZ 0.00000 0.00000 0.00630 0.00000 0.00000
|
|
15 9PX -0.00157 0.00000 0.00000 0.00001 0.00000
|
|
16 9PY 0.00000 -0.00157 0.00000 0.00000 0.00001
|
|
17 9PZ 0.00000 0.00000 -0.00157 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00002
|
|
12 8PX 0.00000 0.00004
|
|
13 8PY 0.00000 0.00000 0.00004
|
|
14 8PZ -0.00003 0.00000 0.00000 0.00004
|
|
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
17 9PZ 0.00001 0.00000 0.00000 -0.00001 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-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 12F 0 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Mg 1S 1.07053
|
|
2 2S -0.27675 1.08828
|
|
3 3S 0.02790 -0.11370 0.25142
|
|
4 4S 0.00650 -0.03150 0.13004 0.06798
|
|
5 5S 0.01502 -0.06382 0.16335 0.08475 0.10623
|
|
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.00063
|
|
7 6PY 0.00000 1.00063
|
|
8 6PZ 0.00000 0.00000 1.00063
|
|
9 7PX -0.00402 0.00000 0.00000 0.00002
|
|
10 7PY 0.00000 -0.00402 0.00000 0.00000 0.00002
|
|
11 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000
|
|
12 8PX 0.00630 0.00000 0.00000 -0.00003 0.00000
|
|
13 8PY 0.00000 0.00630 0.00000 0.00000 -0.00003
|
|
14 8PZ 0.00000 0.00000 0.00630 0.00000 0.00000
|
|
15 9PX -0.00157 0.00000 0.00000 0.00001 0.00000
|
|
16 9PY 0.00000 -0.00157 0.00000 0.00000 0.00001
|
|
17 9PZ 0.00000 0.00000 -0.00157 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00002
|
|
12 8PX 0.00000 0.00004
|
|
13 8PY 0.00000 0.00000 0.00004
|
|
14 8PZ -0.00003 0.00000 0.00000 0.00004
|
|
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
17 9PZ 0.00001 0.00000 0.00000 -0.00001 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-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 12F 0 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Mg 1S 2.14106
|
|
2 2S -0.14024 2.17656
|
|
3 3S -0.00239 -0.00082 0.50284
|
|
4 4S 0.00086 -0.02992 0.20759 0.13596
|
|
5 5S 0.00067 -0.02303 0.28677 0.11605 0.21246
|
|
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 2.00126
|
|
7 6PY 0.00000 2.00126
|
|
8 6PZ 0.00000 0.00000 2.00126
|
|
9 7PX -0.00244 0.00000 0.00000 0.00003
|
|
10 7PY 0.00000 -0.00244 0.00000 0.00000 0.00003
|
|
11 7PZ 0.00000 0.00000 -0.00244 0.00000 0.00000
|
|
12 8PX 0.00197 0.00000 0.00000 -0.00004 0.00000
|
|
13 8PY 0.00000 0.00197 0.00000 0.00000 -0.00004
|
|
14 8PZ 0.00000 0.00000 0.00197 0.00000 0.00000
|
|
15 9PX -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.00017 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00017 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00003
|
|
12 8PX 0.00000 0.00008
|
|
13 8PY 0.00000 0.00000 0.00008
|
|
14 8PZ -0.00004 0.00000 0.00000 0.00008
|
|
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.00001 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-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 12F 0 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Mg 1S 1.99998 0.99999 0.99999 0.00000
|
|
2 2S 1.98256 0.99128 0.99128 0.00000
|
|
3 3S 0.99400 0.49700 0.49700 0.00000
|
|
4 4S 0.43054 0.21527 0.21527 0.00000
|
|
5 5S 0.59292 0.29646 0.29646 0.00000
|
|
6 6PX 2.00062 1.00031 1.00031 0.00000
|
|
7 6PY 2.00062 1.00031 1.00031 0.00000
|
|
8 6PZ 2.00062 1.00031 1.00031 0.00000
|
|
9 7PX -0.00244 -0.00122 -0.00122 0.00000
|
|
10 7PY -0.00244 -0.00122 -0.00122 0.00000
|
|
11 7PZ -0.00244 -0.00122 -0.00122 0.00000
|
|
12 8PX 0.00200 0.00100 0.00100 0.00000
|
|
13 8PY 0.00200 0.00100 0.00100 0.00000
|
|
14 8PZ 0.00200 0.00100 0.00100 0.00000
|
|
15 9PX -0.00017 -0.00009 -0.00009 0.00000
|
|
16 9PY -0.00017 -0.00009 -0.00009 0.00000
|
|
17 9PZ -0.00017 -0.00009 -0.00009 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 12F 0 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Mg 12.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Mg 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Mg 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 Mg 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 29.6022
|
|
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= -13.2720 YY= -13.2720 ZZ= -13.2720
|
|
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= -41.6945 YYYY= -41.6945 ZZZZ= -41.6945 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -13.8982 XXZZ= -13.8982 YYZZ= -13.8982
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-4.790401253337D+02 KE= 1.996109435746D+02
|
|
Symmetry AG KE= 1.531071979779D+02
|
|
Symmetry B1G KE= 1.186416319546D-60
|
|
Symmetry B2G KE= 1.250649612197D-60
|
|
Symmetry B3G KE= 1.052658009238D-60
|
|
Symmetry AU KE= 2.103764779431D-61
|
|
Symmetry B1U KE= 1.550124853223D+01
|
|
Symmetry B2U KE= 1.550124853223D+01
|
|
Symmetry B3U KE= 1.550124853223D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -49.031780 67.274258
|
|
2 (A1G)--O -3.767703 8.743495
|
|
3 (T1U)--O -2.282076 7.750624
|
|
4 (T1U)--O -2.282076 7.750624
|
|
5 (T1U)--O -2.282076 7.750624
|
|
6 (A1G)--O -0.253047 0.535846
|
|
7 (T1U)--V 0.036659 0.158411
|
|
8 (T1U)--V 0.036659 0.158411
|
|
9 (T1U)--V 0.036659 0.158411
|
|
10 (A1G)--V 0.138747 0.378270
|
|
11 (T1U)--V 0.183536 0.441627
|
|
12 (T1U)--V 0.183536 0.441627
|
|
13 (T1U)--V 0.183536 0.441627
|
|
14 (EG)--V 0.322135 0.411398
|
|
15 (T2G)--V 0.322135 0.411398
|
|
16 (T2G)--V 0.322135 0.411398
|
|
17 (T2G)--V 0.322135 0.411398
|
|
18 (EG)--V 0.322135 0.411398
|
|
19 (T1U)--V 0.714614 1.801201
|
|
20 (T1U)--V 0.714614 1.801201
|
|
21 (T1U)--V 0.714614 1.801201
|
|
22 V 0.967435 1.134000
|
|
23 (A2U)--V 0.967435 1.134000
|
|
24 V 0.967435 1.134000
|
|
25 V 0.967435 1.134000
|
|
26 V 0.967435 1.134000
|
|
27 V 0.967435 1.134000
|
|
28 V 0.967435 1.134000
|
|
29 (EG)--V 0.970200 1.338313
|
|
30 (T2G)--V 0.970200 1.338313
|
|
31 (T2G)--V 0.970200 1.338313
|
|
32 (EG)--V 0.970200 1.338313
|
|
33 (T2G)--V 0.970200 1.338313
|
|
34 (A1G)--V 1.048253 3.802137
|
|
Total kinetic energy from orbitals= 1.996109435746D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Mg(25) 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 Mg(25) 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 Mar 27 11:22:27 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\CC-pVTZ\Mg1\LOOS\27-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Mg\\Version=ES64L-G09Re
|
|
vD.01\State=1-A1G\HF=-199.6133474\MP2=-199.636872\MP3=-199.6428356\PUH
|
|
F=-199.6133474\PMP2-0=-199.636872\MP4SDQ=-199.6451872\CCSD=-199.647077
|
|
\CCSD(T)=-199.647077\RMSD=6.329e-09\PG=OH [O(Mg1)]\\@
|
|
|
|
|
|
REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.
|
|
Job cpu time: 0 days 0 hours 0 minutes 7.1 seconds.
|
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 11:22:27 2019.
|