1180 lines
66 KiB
Plaintext
1180 lines
66 KiB
Plaintext
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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/42960/Gau-10117.inp" -scrdir="/mnt/beegfs/tmpdir/42960/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10118.
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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-pVDZ 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=16,7=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 23:28:28 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 Apr 3 23:28:29 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 Apr 3 23:28:29 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-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 53 were deleted.
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AO basis set (Overlap normalization):
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Atom Mg1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.4739000000D+05 0.3467662484D-03
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0.7108000000D+04 0.2686481941D-02
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0.1618000000D+04 0.1386681444D-01
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0.4584000000D+03 0.5529708347D-01
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0.1493000000D+03 0.1700642679D+00
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0.5359000000D+02 0.3656786428D+00
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0.2070000000D+02 0.4085680851D+00
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0.8384000000D+01 0.1353775884D+00
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0.8787000000D+00 -0.4414031002D-02
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Atom Mg1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1618000000D+04 -0.7145943024D-04
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0.4584000000D+03 -0.3182948146D-03
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0.1493000000D+03 -0.4831866309D-02
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0.5359000000D+02 -0.2242972788D-01
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0.2070000000D+02 -0.9547925500D-01
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0.8384000000D+01 -0.7960240423D-04
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0.2542000000D+01 0.5557678059D+00
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0.8787000000D+00 0.5317480682D+00
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Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1618000000D+04 0.4294659368D-05
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0.4584000000D+03 -0.1746899398D-04
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0.5359000000D+02 -0.7553248838D-03
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0.2070000000D+02 -0.3542605781D-03
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0.8384000000D+01 -0.2005988054D-02
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0.2542000000D+01 -0.1539999523D-01
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0.8787000000D+00 -0.2464807316D+00
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0.1077000000D+00 0.1099124417D+01
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Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.3999000000D-01 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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0.1444847000D-01 0.1000000000D+01
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Atom Mg1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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0.1799000000D+03 0.5390009359D-02
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0.4214000000D+02 0.3930100083D-01
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0.1313000000D+02 0.1577015549D+00
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0.4628000000D+01 0.3590862890D+00
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0.1670000000D+01 0.4581225267D+00
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0.5857000000D+00 0.2159579201D+00
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Atom Mg1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.4214000000D+02 0.3016265325D-03
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0.1313000000D+02 -0.1595528814D-02
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0.4628000000D+01 0.1222971338D-02
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0.1670000000D+01 -0.2696652489D-01
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0.5857000000D+00 0.4379777154D-01
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0.1311000000D+00 0.9818649817D+00
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Atom Mg1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.4112000000D-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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0.9019180000D-02 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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0.1870000000D+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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0.4164814000D-01 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 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 4 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 0 symmetry adapted basis functions of AU symmetry.
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There are 4 symmetry adapted basis functions of B1U symmetry.
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There are 4 symmetry adapted basis functions of B2U symmetry.
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There are 4 symmetry adapted basis functions of B3U symmetry.
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27 basis functions, 81 primitive gaussians, 29 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 Apr 3 23:28:29 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= 27 RedAO= T EigKep= 1.31D-01 NBF= 9 2 2 2 0 4 4 4
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NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4
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Leave Link 302 at Wed Apr 3 23:28:29 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 23:28:29 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 9.02D-03 ExpMax= 4.74D+04 ExpMxC= 1.62D+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= -199.329646418801
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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) (A1G) (T1U) (T1U) (T1U)
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(T2G) (T2G) (T2G) (EG) (EG)
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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 23:28:30 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=938796.
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IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436
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LenX= 33508436 LenY= 33507154
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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= 378 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= -199.602396772047
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DIIS: error= 1.78D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -199.602396772047 IErMin= 1 ErrMin= 1.78D-02
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ErrMax= 1.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-03 BMatP= 8.46D-03
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IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-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= 0.298 Goal= None Shift= 0.000
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GapD= 0.298 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=3.25D-03 MaxDP=2.81D-02 OVMax= 1.03D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -199.605261760099 Delta-E= -0.002864988052 Rises=F Damp=T
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DIIS: error= 9.00D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -199.605261760099 IErMin= 2 ErrMin= 9.00D-03
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ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 8.46D-03
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IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02
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Coeff-Com: -0.107D+01 0.207D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.978D+00 0.198D+01
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Gap= 0.269 Goal= None Shift= 0.000
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RMSDP=1.90D-03 MaxDP=2.31D-02 DE=-2.86D-03 OVMax= 4.43D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -199.608332710093 Delta-E= -0.003070949994 Rises=F Damp=F
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DIIS: error= 3.72D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -199.608332710093 IErMin= 3 ErrMin= 3.72D-04
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ErrMax= 3.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.28D-03
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||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03
|
||
|
Coeff-Com: 0.345D+00-0.679D+00 0.133D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.344D+00-0.677D+00 0.133D+01
|
||
|
Gap= 0.269 Goal= None Shift= 0.000
|
||
|
RMSDP=2.30D-04 MaxDP=4.77D-03 DE=-3.07D-03 OVMax= 2.29D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -199.608338806151 Delta-E= -0.000006096058 Rises=F Damp=F
|
||
|
DIIS: error= 4.41D-05 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -199.608338806151 IErMin= 4 ErrMin= 4.41D-05
|
||
|
ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-09 BMatP= 1.17D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.351D-01 0.695D-01-0.208D+00 0.117D+01
|
||
|
Coeff: -0.351D-01 0.695D-01-0.208D+00 0.117D+01
|
||
|
Gap= 0.269 Goal= None Shift= 0.000
|
||
|
RMSDP=2.80D-05 MaxDP=3.02D-04 DE=-6.10D-06 OVMax= 3.87D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -199.608338893059 Delta-E= -0.000000086909 Rises=F Damp=F
|
||
|
DIIS: error= 5.22D-06 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -199.608338893059 IErMin= 5 ErrMin= 5.22D-06
|
||
|
ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 9.62D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.779D-02-0.155D-01 0.538D-01-0.405D+00 0.136D+01
|
||
|
Coeff: 0.779D-02-0.155D-01 0.538D-01-0.405D+00 0.136D+01
|
||
|
Gap= 0.269 Goal= None Shift= 0.000
|
||
|
RMSDP=8.90D-06 MaxDP=1.40D-04 DE=-8.69D-08 OVMax= 7.27D-05
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -199.608338895341 Delta-E= -0.000000002281 Rises=F Damp=F
|
||
|
DIIS: error= 3.39D-07 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -199.608338895341 IErMin= 6 ErrMin= 3.39D-07
|
||
|
ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 2.31D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.574D-03 0.115D-02-0.396D-02 0.333D-01-0.156D+00 0.113D+01
|
||
|
Coeff: -0.574D-03 0.115D-02-0.396D-02 0.333D-01-0.156D+00 0.113D+01
|
||
|
Gap= 0.269 Goal= None Shift= 0.000
|
||
|
RMSDP=4.89D-07 MaxDP=8.55D-06 DE=-2.28D-09 OVMax= 2.84D-06
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -199.608338895345 Delta-E= -0.000000000004 Rises=F Damp=F
|
||
|
DIIS: error= 2.20D-09 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -199.608338895345 IErMin= 7 ErrMin= 2.20D-09
|
||
|
ErrMax= 2.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-16 BMatP= 6.93D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.416D-04-0.832D-04 0.271D-03-0.228D-02 0.112D-01-0.868D-01
|
||
|
Coeff-Com: 0.108D+01
|
||
|
Coeff: 0.416D-04-0.832D-04 0.271D-03-0.228D-02 0.112D-01-0.868D-01
|
||
|
Coeff: 0.108D+01
|
||
|
Gap= 0.269 Goal= None Shift= 0.000
|
||
|
RMSDP=8.27D-10 MaxDP=1.53D-08 DE=-4.32D-12 OVMax= 8.28D-09
|
||
|
|
||
|
SCF Done: E(ROHF) = -199.608338895 A.U. after 7 cycles
|
||
|
NFock= 7 Conv=0.83D-09 -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= 1.995937926291D+02 PE=-4.790132435105D+02 EE= 7.981111198597D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Apr 3 23:28:30 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 9.02D-03 ExpMax= 4.74D+04 ExpMxC= 1.62D+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 1.48D-04
|
||
|
Largest core mixing into a valence orbital is 9.57D-05
|
||
|
Largest valence mixing into a core orbital is 1.48D-04
|
||
|
Largest core mixing into a valence orbital is 9.57D-05
|
||
|
Range of M.O.s used for correlation: 6 27
|
||
|
NBasis= 27 NAE= 6 NBE= 6 NFC= 5 NFV= 0
|
||
|
NROrb= 22 NOA= 1 NOB= 1 NVA= 21 NVB= 21
|
||
|
Singles contribution to E2= -0.1410908116D-17
|
||
|
Leave Link 801 at Wed Apr 3 23:28:31 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(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= 33366390
|
||
|
LASXX= 657 LTotXX= 657 LenRXX= 657
|
||
|
LTotAB= 844 MaxLAS= 9570 LenRXY= 9570
|
||
|
NonZer= 10494 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 731123
|
||
|
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= 33366390
|
||
|
LASXX= 657 LTotXX= 657 LenRXX= 657
|
||
|
LTotAB= 756 MaxLAS= 9570 LenRXY= 9570
|
||
|
NonZer= 10494 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 731123
|
||
|
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 = 0.2669112806D-01 E2= -0.2157731438D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1013257681D+01
|
||
|
E2 = -0.2157731438D-01 EUMP2 = -0.19962991620973D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.19960833890D+03 E(PMP2)= -0.19962991621D+03
|
||
|
Leave Link 804 at Wed Apr 3 23:28:31 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(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=896928.
|
||
|
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= 378 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)= 0.76069424D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 4.8713683D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0210163639
|
||
|
E3= -0.70310196D-02 EROMP3= -0.19963694723D+03
|
||
|
E4(SDQ)= -0.25455134D-02 ROMP4(SDQ)= -0.19963949274D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.21001392E-01 E(Corr)= -199.62934029
|
||
|
NORM(A)= 0.10125268D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 6.7581181D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0213775352
|
||
|
DE(Corr)= -0.27855449E-01 E(CORR)= -199.63619434 Delta=-6.85D-03
|
||
|
NORM(A)= 0.10130127D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 6.5724055D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0311626908
|
||
|
DE(Corr)= -0.27996008E-01 E(CORR)= -199.63633490 Delta=-1.41D-04
|
||
|
NORM(A)= 0.10324552D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.0217002D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0295969163
|
||
|
DE(Corr)= -0.32185334E-01 E(CORR)= -199.64052423 Delta=-4.19D-03
|
||
|
NORM(A)= 0.10286669D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.9492175D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0314821244
|
||
|
DE(Corr)= -0.31540786E-01 E(CORR)= -199.63987968 Delta= 6.45D-04
|
||
|
NORM(A)= 0.10333819D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 8.4228284D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0329738484
|
||
|
DE(Corr)= -0.32336731E-01 E(CORR)= -199.64067563 Delta=-7.96D-04
|
||
|
NORM(A)= 0.10373430D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 3.1693816D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0329103400
|
||
|
DE(Corr)= -0.32949100E-01 E(CORR)= -199.64128800 Delta=-6.12D-04
|
||
|
NORM(A)= 0.10371515D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.1648639D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0329293614
|
||
|
DE(Corr)= -0.32920467E-01 E(CORR)= -199.64125936 Delta= 2.86D-05
|
||
|
NORM(A)= 0.10372073D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 7.5253101D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0329287953
|
||
|
DE(Corr)= -0.32928812E-01 E(CORR)= -199.64126771 Delta=-8.34D-06
|
||
|
NORM(A)= 0.10372057D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 2.8244465D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0329283722
|
||
|
DE(Corr)= -0.32928556E-01 E(CORR)= -199.64126745 Delta= 2.56D-07
|
||
|
NORM(A)= 0.10372045D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 2.4663713D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.0329283717
|
||
|
DE(Corr)= -0.32928372E-01 E(CORR)= -199.64126727 Delta= 1.85D-07
|
||
|
NORM(A)= 0.10372045D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 4.8131359D-08 conv= 1.00D-05.
|
||
|
RLE energy= -0.0329283699
|
||
|
DE(Corr)= -0.32928371E-01 E(CORR)= -199.64126727 Delta= 9.11D-10
|
||
|
NORM(A)= 0.10372045D+01
|
||
|
CI/CC converged in 12 iterations to DelEn= 9.11D-10 Conv= 1.00D-07 ErrA1= 4.81D-08 Conv= 1.00D-05
|
||
|
Largest amplitude= 9.40D-02
|
||
|
Time for triples= 0.00 seconds.
|
||
|
T4(CCSD)= 0.00000000D+00
|
||
|
T5(CCSD)= 0.00000000D+00
|
||
|
CCSD(T)= -0.19964126727D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Apr 3 23:28:36 2019, MaxMem= 33554432 cpu: 2.2
|
||
|
(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)
|
||
|
(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
|
||
|
(EG) (EG) (T2G) (T2G) (T2G)
|
||
|
The electronic state is 1-A1G.
|
||
|
Alpha occ. eigenvalues -- -49.03221 -3.76753 -2.28192 -2.28192 -2.28192
|
||
|
Alpha occ. eigenvalues -- -0.25312
|
||
|
Alpha virt. eigenvalues -- 0.01613 0.01613 0.01613 0.03687 0.06279
|
||
|
Alpha virt. eigenvalues -- 0.06279 0.06279 0.12886 0.12886 0.12886
|
||
|
Alpha virt. eigenvalues -- 0.12886 0.12886 0.26436 0.30406 0.30406
|
||
|
Alpha virt. eigenvalues -- 0.30406 0.52195 0.52195 0.52195 0.52195
|
||
|
Alpha virt. eigenvalues -- 0.52195
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -49.03221 -3.76753 -2.28192 -2.28192 -2.28192
|
||
|
1 1 Mg 1S 0.99787 -0.25110 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00883 1.02728 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00003 0.02274 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00002 -0.01467 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00001 0.00466 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.99844 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.99844 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.99844
|
||
|
9 7PX 0.00000 0.00000 0.00678 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00678 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00678
|
||
|
12 8PX 0.00000 0.00000 -0.00012 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.00012 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00012
|
||
|
15 9PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
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
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
||
|
Eigenvalues -- -0.25312 0.01613 0.01613 0.01613 0.03687
|
||
|
1 1 Mg 1S 0.04840 0.00000 0.00000 0.00000 -0.01153
|
||
|
2 2S -0.22521 0.00000 0.00000 0.00000 0.10550
|
||
|
3 3S 0.55558 0.00000 0.00000 0.00000 0.06224
|
||
|
4 4S 0.49741 0.00000 0.00000 0.00000 -1.42204
|
||
|
5 5S 0.01023 0.00000 0.00000 0.00000 1.81749
|
||
|
6 6PX 0.00000 0.00000 -0.04417 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.04417 0.00000
|
||
|
8 6PZ 0.00000 -0.04417 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.11161 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.11161 0.00000
|
||
|
11 7PZ 0.00000 0.11161 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.09662 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.09662 0.00000
|
||
|
14 8PZ 0.00000 0.09662 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.91647 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.91647 0.00000
|
||
|
17 9PZ 0.00000 0.91647 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
|
||
|
11 12 13 14 15
|
||
|
(T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 0.06279 0.06279 0.06279 0.12886 0.12886
|
||
|
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 -0.09835 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.09835 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.09835 0.00000 0.00000
|
||
|
9 7PX 0.13925 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.13925 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.13925 0.00000 0.00000
|
||
|
12 8PX 1.04209 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 1.04209 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 1.04209 0.00000 0.00000
|
||
|
15 9PX -0.72468 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.72468 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.72468 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.00548 -0.00638
|
||
|
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 -0.00638 0.00548
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.65387 0.76105
|
||
|
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 0.76105 -0.65387
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(T2G)--V (T2G)--V (T2G)--V (A1G)--V (T1U)--V
|
||
|
Eigenvalues -- 0.12886 0.12886 0.12886 0.26436 0.30406
|
||
|
1 1 Mg 1S 0.00000 0.00000 0.00000 -0.06079 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.10841 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -2.33073 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 3.33941 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -1.31911 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.25100
|
||
|
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 1.42831
|
||
|
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 -1.23416
|
||
|
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 0.34181
|
||
|
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 -0.00841 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.00841 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 -0.00841 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 1.00337 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 1.00337 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 1.00337 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(T1U)--V (T1U)--V (EG)--V (EG)--V (T2G)--V
|
||
|
Eigenvalues -- 0.30406 0.30406 0.52195 0.52195 0.52195
|
||
|
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 -0.25100 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.25100 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 1.42831 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 1.42831 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY -1.23416 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -1.23416 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.34181 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.34181 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 1.07945 -0.17302 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 1.09323
|
||
|
21 10D+2 0.00000 0.00000 0.17302 1.07945 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.42866 0.06871 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 -0.43413
|
||
|
26 11D+2 0.00000 0.00000 -0.06871 -0.42866 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27
|
||
|
(T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 0.52195 0.52195
|
||
|
1 1 Mg 1S 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000
|
||
|
19 10D+1 0.00000 1.09323
|
||
|
20 10D-1 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000
|
||
|
22 10D-2 1.09323 0.00000
|
||
|
23 11D 0 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.43413
|
||
|
25 11D-1 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000
|
||
|
27 11D-2 -0.43413 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Mg 1S 1.06115
|
||
|
2 2S -0.26004 1.10611
|
||
|
3 3S 0.02121 -0.10176 0.30919
|
||
|
4 4S 0.02773 -0.12709 0.27602 0.24763
|
||
|
5 5S -0.00067 0.00248 0.00579 0.00502 0.00013
|
||
|
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
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.99688
|
||
|
7 6PY 0.00000 0.99688
|
||
|
8 6PZ 0.00000 0.00000 0.99688
|
||
|
9 7PX 0.00677 0.00000 0.00000 0.00005
|
||
|
10 7PY 0.00000 0.00677 0.00000 0.00000 0.00005
|
||
|
11 7PZ 0.00000 0.00000 0.00677 0.00000 0.00000
|
||
|
12 8PX -0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.00012 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.00012 0.00000 0.00000
|
||
|
15 9PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.00001 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
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00005
|
||
|
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
|
||
|
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
|
||
|
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
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Mg 1S 1.06115
|
||
|
2 2S -0.26004 1.10611
|
||
|
3 3S 0.02121 -0.10176 0.30919
|
||
|
4 4S 0.02773 -0.12709 0.27602 0.24763
|
||
|
5 5S -0.00067 0.00248 0.00579 0.00502 0.00013
|
||
|
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
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.99688
|
||
|
7 6PY 0.00000 0.99688
|
||
|
8 6PZ 0.00000 0.00000 0.99688
|
||
|
9 7PX 0.00677 0.00000 0.00000 0.00005
|
||
|
10 7PY 0.00000 0.00677 0.00000 0.00000 0.00005
|
||
|
11 7PZ 0.00000 0.00000 0.00677 0.00000 0.00000
|
||
|
12 8PX -0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.00012 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.00012 0.00000 0.00000
|
||
|
15 9PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.00001 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
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00005
|
||
|
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
|
||
|
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
|
||
|
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
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Mg 1S 2.12229
|
||
|
2 2S -0.12305 2.21221
|
||
|
3 3S -0.00047 -0.03684 0.61837
|
||
|
4 4S 0.00123 -0.05186 0.47176 0.49526
|
||
|
5 5S -0.00001 0.00049 0.00623 0.00833 0.00025
|
||
|
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
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.99376
|
||
|
7 6PY 0.00000 1.99376
|
||
|
8 6PZ 0.00000 0.00000 1.99376
|
||
|
9 7PX 0.00309 0.00000 0.00000 0.00009
|
||
|
10 7PY 0.00000 0.00309 0.00000 0.00000 0.00009
|
||
|
11 7PZ 0.00000 0.00000 0.00309 0.00000 0.00000
|
||
|
12 8PX -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.00002 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
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00009
|
||
|
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
|
||
|
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
|
||
|
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
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Mg 1S 1.99999 1.00000 1.00000 0.00000
|
||
|
2 2S 2.00096 1.00048 1.00048 0.00000
|
||
|
3 3S 1.05905 0.52953 0.52953 0.00000
|
||
|
4 4S 0.92471 0.46236 0.46236 0.00000
|
||
|
5 5S 0.01529 0.00764 0.00764 0.00000
|
||
|
6 6PX 1.99684 0.99842 0.99842 0.00000
|
||
|
7 6PY 1.99684 0.99842 0.99842 0.00000
|
||
|
8 6PZ 1.99684 0.99842 0.99842 0.00000
|
||
|
9 7PX 0.00318 0.00159 0.00159 0.00000
|
||
|
10 7PY 0.00318 0.00159 0.00159 0.00000
|
||
|
11 7PZ 0.00318 0.00159 0.00159 0.00000
|
||
|
12 8PX -0.00002 -0.00001 -0.00001 0.00000
|
||
|
13 8PY -0.00002 -0.00001 -0.00001 0.00000
|
||
|
14 8PZ -0.00002 -0.00001 -0.00001 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
|
||
|
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>= 29.6431
|
||
|
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= -13.2903 YY= -13.2903 ZZ= -13.2903
|
||
|
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= -41.8491 YYYY= -41.8491 ZZZZ= -41.8491 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -13.9497 XXZZ= -13.9497 YYZZ= -13.9497
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-4.790132435147D+02 KE= 1.995937926291D+02
|
||
|
Symmetry AG KE= 1.531020222755D+02
|
||
|
Symmetry B1G KE= 6.170703634394D-62
|
||
|
Symmetry B2G KE= 6.614070385181D-62
|
||
|
Symmetry B3G KE= 5.063256232372D-62
|
||
|
Symmetry AU KE= 0.000000000000D+00
|
||
|
Symmetry B1U KE= 1.549725678453D+01
|
||
|
Symmetry B2U KE= 1.549725678453D+01
|
||
|
Symmetry B3U KE= 1.549725678453D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -49.032206 67.271221
|
||
|
2 (A1G)--O -3.767528 8.742747
|
||
|
3 (T1U)--O -2.281920 7.748628
|
||
|
4 (T1U)--O -2.281920 7.748628
|
||
|
5 (T1U)--O -2.281920 7.748628
|
||
|
6 (A1G)--O -0.253121 0.537043
|
||
|
7 (T1U)--V 0.016128 0.045498
|
||
|
8 (T1U)--V 0.016128 0.045498
|
||
|
9 (T1U)--V 0.016128 0.045498
|
||
|
10 (A1G)--V 0.036872 0.085928
|
||
|
11 (T1U)--V 0.062795 0.200624
|
||
|
12 (T1U)--V 0.062795 0.200624
|
||
|
13 (T1U)--V 0.062795 0.200624
|
||
|
14 (EG)--V 0.128859 0.145173
|
||
|
15 (EG)--V 0.128859 0.145173
|
||
|
16 (T2G)--V 0.128859 0.145173
|
||
|
17 (T2G)--V 0.128859 0.145173
|
||
|
18 (T2G)--V 0.128859 0.145173
|
||
|
19 (A1G)--V 0.264357 0.607911
|
||
|
20 (T1U)--V 0.304063 0.916293
|
||
|
21 (T1U)--V 0.304063 0.916293
|
||
|
22 (T1U)--V 0.304063 0.916293
|
||
|
23 (EG)--V 0.521954 0.718228
|
||
|
24 (EG)--V 0.521954 0.718228
|
||
|
25 (T2G)--V 0.521954 0.718228
|
||
|
26 (T2G)--V 0.521954 0.718228
|
||
|
27 (T2G)--V 0.521954 0.718228
|
||
|
Total kinetic energy from orbitals= 1.995937926291D+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 Apr 3 23:28:36 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-pVDZ\Mg1\LOOS\03-Apr-2019
|
||
|
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Mg\\Version=ES6
|
||
|
4L-G09RevD.01\State=1-A1G\HF=-199.6083389\MP2=-199.6299162\MP3=-199.63
|
||
|
69472\PUHF=-199.6083389\PMP2-0=-199.6299162\MP4SDQ=-199.6394927\CCSD=-
|
||
|
199.6412673\CCSD(T)=-199.6412673\RMSD=8.273e-10\PG=OH [O(Mg1)]\\@
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DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY,
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OR WE SHALL NEVER UNDERSTAND ONE ANOTHER.
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-- VOLTAIRE
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Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds.
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File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
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Normal termination of Gaussian 09 at Wed Apr 3 23:28:36 2019.
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