652 lines
36 KiB
Plaintext
652 lines
36 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=Na.inp
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Output=Na.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42177/Gau-43857.inp" -scrdir="/mnt/beegfs/tmpdir/42177/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43858.
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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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29-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ 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=2,11=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 Fri Mar 29 12:50:08 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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Na
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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= 23
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AtmWgt= 22.9897697
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 10.4000000
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NMagM= 2.2175200
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AtZNuc= 11.0000000
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Leave Link 101 at Fri Mar 29 12:50:08 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Na(2)
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Framework group OH[O(Na)]
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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 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Fri Mar 29 12:50:09 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-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 19 primitive shells out of 78 were deleted.
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AO basis set (Overlap normalization):
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Atom Na1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1224000000D+07 0.4792154615D-05
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0.1832000000D+06 0.3726449110D-04
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0.4170000000D+05 0.1959625193D-03
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0.1181000000D+05 0.8272533864D-03
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0.3853000000D+04 0.3004534110D-02
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0.1391000000D+04 0.9709681090D-02
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0.5425000000D+03 0.2825320047D-01
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0.2249000000D+03 0.7325825461D-01
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0.9793000000D+02 0.1630236825D+00
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0.4431000000D+02 0.2889714955D+00
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0.2065000000D+02 0.3472702117D+00
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0.9729000000D+01 0.2072685447D+00
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0.4228000000D+01 0.3243841434D-01
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0.1969000000D+01 -0.2078943327D-02
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Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1391000000D+04 -0.1292936994D-04
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0.5425000000D+03 -0.1569396951D-03
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0.2249000000D+03 -0.1036932547D-02
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0.9793000000D+02 -0.5664146644D-02
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0.4431000000D+02 -0.2308541221D-01
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0.2065000000D+02 -0.6971154192D-01
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0.9729000000D+01 -0.8872047596D-01
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0.4228000000D+01 0.1294285087D+00
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0.1969000000D+01 0.4857555646D+00
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0.8890000000D+00 0.5097058170D+00
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Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2249000000D+03 -0.6495730902D-04
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0.4431000000D+02 -0.4938264843D-03
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0.2065000000D+02 0.7905361298D-03
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0.9729000000D+01 0.4544575310D-03
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0.4228000000D+01 -0.3389220819D-02
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0.1969000000D+01 -0.6468630557D-01
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0.8890000000D+00 -0.2384808502D+00
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0.3964000000D+00 -0.7327577487D+00
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Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.6993000000D-01 0.1000000000D+01
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Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.3289000000D-01 0.1000000000D+01
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Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.1612000000D-01 0.1000000000D+01
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Atom Na1 Shell 7 P 8 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.4134000000D+03 0.9089668641D-03
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0.9798000000D+02 0.7423195038D-02
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0.3137000000D+02 0.3576976302D-01
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0.1162000000D+02 0.1185485157D+00
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0.4671000000D+01 0.2614016144D+00
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0.1918000000D+01 0.3782175436D+00
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0.7775000000D+00 0.3336340335D+00
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0.3013000000D+00 0.1179636479D+00
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Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.3137000000D+02 -0.5013659002D-03
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0.1162000000D+02 -0.9915860749D-02
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0.4671000000D+01 -0.3270899287D-01
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0.1918000000D+01 -0.7693337050D-01
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0.7775000000D+00 -0.2098547354D+00
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0.3013000000D+00 -0.1513205067D+01
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0.2275000000D+00 0.2482583570D+01
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Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.7527000000D-01 0.1000000000D+01
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Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.3126000000D-01 0.1000000000D+01
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Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.1342000000D-01 0.1000000000D+01
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Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.1538000000D+00 0.1000000000D+01
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Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.8650000000D-01 0.1000000000D+01
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Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.4870000000D-01 0.1000000000D+01
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Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
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0.1912000000D+00 0.1000000000D+01
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Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
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0.1036000000D+00 0.1000000000D+01
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Atom Na1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000
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0.1722000000D+00 0.1000000000D+01
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There are 21 symmetry adapted cartesian basis functions of AG symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 15 symmetry adapted basis functions of AG symmetry.
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There are 5 symmetry adapted basis functions of B1G symmetry.
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There are 5 symmetry adapted basis functions of B2G symmetry.
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There are 5 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 9 symmetry adapted basis functions of B1U symmetry.
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There are 9 symmetry adapted basis functions of B2U symmetry.
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There are 9 symmetry adapted basis functions of B3U symmetry.
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59 basis functions, 142 primitive gaussians, 74 cartesian basis functions
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6 alpha electrons 5 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 Fri Mar 29 12:50:10 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= 59 RedAO= T EigKep= 3.46D-02 NBF= 15 5 5 5 2 9 9 9
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NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9
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Leave Link 302 at Fri Mar 29 12:50:10 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 Fri Mar 29 12:50:10 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -161.636070252601
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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) (T2U) (T2U) (T2U)
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(A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
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|
|
(EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G)
|
||
|
|
(T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U)
|
||
|
|
(A2U) (T1U) (T1U) (T1U) (A1G)
|
||
|
|
The electronic state of the initial guess is 2-A1G.
|
||
|
|
Leave Link 401 at Fri Mar 29 12:50:11 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
|
Restricted open shell SCF:
|
||
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
|
Integral symmetry usage will be decided dynamically.
|
||
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6183237.
|
||
|
|
IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763
|
||
|
|
LenX= 33102763 LenY= 33096846
|
||
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
|
Requested convergence on energy=1.00D-06.
|
||
|
|
No special actions if energy rises.
|
||
|
|
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
|
||
|
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
|
E= -161.846043074585
|
||
|
|
DIIS: error= 6.56D-02 at cycle 1 NSaved= 1.
|
||
|
|
NSaved= 1 IEnMin= 1 EnMin= -161.846043074585 IErMin= 1 ErrMin= 6.56D-02
|
||
|
|
ErrMax= 6.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-02 BMatP= 3.29D-02
|
||
|
|
IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01
|
||
|
|
Coeff-Com: 0.100D+01
|
||
|
|
Coeff-En: 0.100D+01
|
||
|
|
Coeff: 0.100D+01
|
||
|
|
Gap= 0.090 Goal= None Shift= 0.000
|
||
|
|
GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
||
|
|
Damping current iteration by 2.50D-01
|
||
|
|
RMSDP=2.23D-03 MaxDP=7.54D-02 OVMax= 2.33D-02
|
||
|
|
|
||
|
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
|
E= -161.849130734772 Delta-E= -0.003087660187 Rises=F Damp=T
|
||
|
|
DIIS: error= 4.91D-02 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -161.849130734772 IErMin= 2 ErrMin= 4.91D-02
|
||
|
|
ErrMax= 4.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 3.29D-02
|
||
|
|
IDIUse=3 WtCom= 5.09D-01 WtEn= 4.91D-01
|
||
|
|
Coeff-Com: -0.298D+01 0.398D+01
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.152D+01 0.252D+01
|
||
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.89D-03 MaxDP=5.55D-02 DE=-3.09D-03 OVMax= 2.43D-02
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -161.858580382914 Delta-E= -0.009449648141 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.18D-03 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -161.858580382914 IErMin= 3 ErrMin= 2.18D-03
|
||
|
|
ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.85D-02
|
||
|
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02
|
||
|
|
Coeff-Com: -0.134D+01 0.178D+01 0.558D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.131D+01 0.174D+01 0.568D+00
|
||
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
||
|
|
RMSDP=7.90D-04 MaxDP=4.56D-02 DE=-9.45D-03 OVMax= 8.41D-03
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -161.858650171856 Delta-E= -0.000069788942 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.02D-03 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -161.858650171856 IErMin= 4 ErrMin= 1.02D-03
|
||
|
|
ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 4.40D-05
|
||
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
|
||
|
|
Coeff-Com: -0.511D+00 0.682D+00-0.749D+00 0.158D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.506D+00 0.675D+00-0.741D+00 0.157D+01
|
||
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
||
|
|
RMSDP=6.04D-04 MaxDP=3.75D-02 DE=-6.98D-05 OVMax= 6.34D-03
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -161.858672744273 Delta-E= -0.000022572418 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.47D-04 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -161.858672744273 IErMin= 5 ErrMin= 3.47D-04
|
||
|
|
ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 9.04D-06
|
||
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03
|
||
|
|
Coeff-Com: -0.140D+00 0.188D+00-0.100D+00-0.238D+00 0.129D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.140D+00 0.187D+00-0.100D+00-0.237D+00 0.129D+01
|
||
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.88D-04 MaxDP=1.83D-02 DE=-2.26D-05 OVMax= 3.17D-03
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -161.858676181698 Delta-E= -0.000003437424 Rises=F Damp=F
|
||
|
|
DIIS: error= 9.29D-05 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -161.858676181698 IErMin= 6 ErrMin= 9.29D-05
|
||
|
|
ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 1.04D-06
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01
|
||
|
|
Coeff: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01
|
||
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.07D-04 MaxDP=6.90D-03 DE=-3.44D-06 OVMax= 1.19D-03
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -161.858676405937 Delta-E= -0.000000224239 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.18D-05 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -161.858676405937 IErMin= 7 ErrMin= 1.18D-05
|
||
|
|
ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.70D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01
|
||
|
|
Coeff-Com: 0.103D+01
|
||
|
|
Coeff: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01
|
||
|
|
Coeff: 0.103D+01
|
||
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.45D-05 MaxDP=9.35D-04 DE=-2.24D-07 OVMax= 1.57D-04
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -161.858676410059 Delta-E= -0.000000004122 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.48D-06 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -161.858676410059 IErMin= 8 ErrMin= 1.48D-06
|
||
|
|
ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.27D-09
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02
|
||
|
|
Coeff-Com: -0.789D-01 0.109D+01
|
||
|
|
Coeff: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02
|
||
|
|
Coeff: -0.789D-01 0.109D+01
|
||
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.58D-06 MaxDP=1.02D-04 DE=-4.12D-09 OVMax= 1.72D-05
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E= -161.858676410117 Delta-E= -0.000000000059 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.36D-08 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin= -161.858676410117 IErMin= 9 ErrMin= 3.36D-08
|
||
|
|
ErrMax= 3.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-15 BMatP= 1.74D-11
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03
|
||
|
|
Coeff-Com: 0.844D-03-0.343D-01 0.103D+01
|
||
|
|
Coeff: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03
|
||
|
|
Coeff: 0.844D-03-0.343D-01 0.103D+01
|
||
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.26D-08 MaxDP=2.10D-06 DE=-5.88D-11 OVMax= 3.71D-07
|
||
|
|
|
||
|
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
|
E= -161.858676410118 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.46D-09 at cycle 10 NSaved= 10.
|
||
|
|
NSaved=10 IEnMin=10 EnMin= -161.858676410118 IErMin=10 ErrMin= 3.46D-09
|
||
|
|
ErrMax= 3.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-17 BMatP= 9.38D-15
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04
|
||
|
|
Coeff-Com: -0.277D-05-0.374D-03-0.428D-01 0.104D+01
|
||
|
|
Coeff: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04
|
||
|
|
Coeff: -0.277D-05-0.374D-03-0.428D-01 0.104D+01
|
||
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.64D-09 MaxDP=2.35D-07 DE=-5.68D-14 OVMax= 4.01D-08
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -161.858676410 A.U. after 10 cycles
|
||
|
|
NFock= 10 Conv=0.36D-08 -V/T= 2.0000
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 1.618580649570D+02 PE=-3.897332453898D+02 EE= 6.601650402265D+01
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
|
Leave Link 502 at Fri Mar 29 12:50:15 2019, MaxMem= 33554432 cpu: 1.8
|
||
|
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
|
Largest valence mixing into a core orbital is 2.43D-04
|
||
|
|
Largest core mixing into a valence orbital is 6.78D-05
|
||
|
|
Range of M.O.s used for correlation: 6 59
|
||
|
|
NBasis= 59 NAE= 6 NBE= 5 NFC= 5 NFV= 0
|
||
|
|
NROrb= 54 NOA= 1 NOB= 0 NVA= 53 NVB= 54
|
||
|
|
*** There is no correlation energy for this system ***
|
||
|
|
Singles contribution to E2= -0.2261462785D-11
|
||
|
|
Leave Link 801 at Fri Mar 29 12:50:17 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
|
(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= 33175197
|
||
|
|
LASXX= 9814 LTotXX= 9814 LenRXX= 9814
|
||
|
|
LTotAB= 10709 MaxLAS= 149850 LenRXY= 149850
|
||
|
|
NonZer= 163620 LenScr= 720896 LnRSAI= 0
|
||
|
|
LnScr1= 0 LExtra= 0 Total= 880560
|
||
|
|
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.
|
||
|
|
Spin components of T(2) and E(2):
|
||
|
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
|
ANorm= 0.1000000000D+01
|
||
|
|
E2 = -0.2261462785D-11 EUMP2 = -0.16185867641012D+03
|
||
|
|
Leave Link 804 at Fri Mar 29 12:50:19 2019, MaxMem= 33554432 cpu: 2.2
|
||
|
|
(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=6087891.
|
||
|
|
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
CCSD(T)
|
||
|
|
=======
|
||
|
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
|
Iteration Nr. 1
|
||
|
|
**********************
|
||
|
|
Illegal file or unit passed to FileIO.
|
||
|
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139856564648264
|
||
|
|
|
||
|
|
|
||
|
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
||
|
|
defal = F LstWrd = 6356992 FType=2 FMxFil=10000
|
||
|
|
|
||
|
|
Number 0 0 0 5 7 15
|
||
|
|
Base 4390912 4444069 5308416 4128768 4915200 4129183
|
||
|
|
End 4434669 4456448 6356992 4129183 4915447 4138582
|
||
|
|
End1 4434669 4456448 6356992 4129183 4915447 4138582
|
||
|
|
Wr Pntr 4390912 4444069 5308416 4128768 4915200 4138582
|
||
|
|
Rd Pntr 4391352 4444069 5308416 4129183 4915447 4138582
|
||
|
|
Length 43757 12379 1048576 415 247 9399
|
||
|
|
|
||
|
|
Number 16 25 30 110 201 203
|
||
|
|
Base 4915447 3997696 4194304 4063232 4128768 4915200
|
||
|
|
End 4925909 3997749 4194357 4063285 4138582 5065050
|
||
|
|
End1 4925909 4063232 4259840 4128768 4194304 5111808
|
||
|
|
Wr Pntr 4915447 3997696 4194357 4063232 4128768 4915200
|
||
|
|
Rd Pntr 4925909 3997749 4194357 4063232 4128768 4915200
|
||
|
|
Length 10462 53 53 53 9814 149850
|
||
|
|
|
||
|
|
Number 501 502 503 507 508 514
|
||
|
|
Base 458752 720896 983040 1048576 2621440 2818048
|
||
|
|
End 459752 725089 983044 1048598 2621470 2819818
|
||
|
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
||
|
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
||
|
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
||
|
|
Length 1000 4193 4 22 30 1770
|
||
|
|
|
||
|
|
Number 515 516 517 518 520 521
|
||
|
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
||
|
|
End 2759592 2692286 3014715 2954430 2424842 1638435
|
||
|
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
||
|
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||
|
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
||
|
|
Length 7080 5310 59 5310 10 35
|
||
|
|
|
||
|
|
Number 522 523 524 526 528 530
|
||
|
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
||
|
|
End 3145846 3080310 3345817 3411353 3475178 3540714
|
||
|
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
||
|
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
||
|
|
Rd Pntr 3145846 3080192 3342336 3407872 3473408 3538944
|
||
|
|
Length 118 118 3481 3481 1770 1770
|
||
|
|
|
||
|
|
Number 532 534 536 538 540 545
|
||
|
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
||
|
|
End 3737322 3213034 3802858 3868394 3935641 4456476
|
||
|
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
||
|
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
||
|
|
Rd Pntr 3735552 3211264 3802858 3868394 3932160 4456448
|
||
|
|
Length 1770 1770 1770 1770 3481 28
|
||
|
|
|
||
|
|
Number 547 548 549 551 552 559
|
||
|
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
||
|
|
End 4587638 4659428 4721508 1376294 1245205 1900546
|
||
|
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
||
|
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
||
|
|
Rd Pntr 4587628 4653056 4718592 1376256 1245184 1900544
|
||
|
|
Length 118 6372 2916 38 21 2
|
||
|
|
|
||
|
|
Number 561 562 563 564 565 569
|
||
|
|
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
||
|
|
End 1441793 1185754 3604539 3670075 2163504 4325378
|
||
|
|
End1 1507328 1245184 3670016 3735552 2228224 4390912
|
||
|
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||
|
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
|
||
|
|
Length 1 6106 59 59 816 2
|
||
|
|
|
||
|
|
Number 571 577 579 580 581 582
|
||
|
|
Base 4442299 2097152 1310720 1769472 1835008 2031616
|
||
|
|
End 4444069 2097204 1310728 1770536 1836144 2031793
|
||
|
|
End1 4444069 2162688 1376256 1835008 1900544 2097152
|
||
|
|
Wr Pntr 4442299 2097152 1310720 1769472 1835008 2031616
|
||
|
|
Rd Pntr 4442299 2097152 1310720 1769472 1835008 2031616
|
||
|
|
Length 1770 52 8 1064 1136 177
|
||
|
|
|
||
|
|
Number 583 584 598 600 603 605
|
||
|
|
Base 1966080 2228224 786432 5242880 2490368 2555904
|
||
|
|
End 1966082 2228230 786434 5243950 2490369 2555905
|
||
|
|
End1 2031616 2293760 851968 5308416 2555904 2621440
|
||
|
|
Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904
|
||
|
|
Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904
|
||
|
|
Length 2 6 2 1070 1 1
|
||
|
|
|
||
|
|
Number 606 607 619 634 670 674
|
||
|
|
Base 3276800 4521984 2293760 4434669 1703936 1114112
|
||
|
|
End 3276918 4522092 2293957 4442299 1704378 1114153
|
||
|
|
End1 3342336 4587520 2359296 4442299 1769472 1179648
|
||
|
|
Wr Pntr 3276800 4521984 2293760 4434669 1703936 1114112
|
||
|
|
Rd Pntr 3276800 4521984 2293760 4442299 1703936 1114112
|
||
|
|
Length 118 108 197 7630 442 41
|
||
|
|
|
||
|
|
Number 685 694 695 698 752 760
|
||
|
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
||
|
|
End 2887065 4784236 2359355 1572870 4849676 4266802
|
||
|
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
||
|
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
||
|
|
Rd Pntr 2883584 4784128 2359296 1572864 4849676 4259840
|
||
|
|
Length 3481 108 59 6 12 6962
|
||
|
|
|
||
|
|
Number 761 989 991 992 993 994
|
||
|
|
Base 1507328 524288 655360 589824 393216 65536
|
||
|
|
End 1507329 544288 661922 589833 393416 65566
|
||
|
|
End1 1572864 589824 720896 655360 458752 131072
|
||
|
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
||
|
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
||
|
|
Length 1 20000 6562 9 200 30
|
||
|
|
|
||
|
|
Number 995 996 997 998 999 1001
|
||
|
|
Base 327680 196608 262144 131072 851968 5111808
|
||
|
|
End 327700 196808 262236 131272 954472 5111879
|
||
|
|
End1 393216 262144 327680 196608 983040 5177344
|
||
|
|
Wr Pntr 327680 196608 262144 131272 851968 5111808
|
||
|
|
Rd Pntr 327680 196608 262144 131272 851968 5111808
|
||
|
|
Length 20 200 92 200 102504 71
|
||
|
|
|
||
|
|
Number 2999
|
||
|
|
Base 5177344
|
||
|
|
End 5177397
|
||
|
|
End1 5242880
|
||
|
|
Wr Pntr 5177397
|
||
|
|
Rd Pntr 5177397
|
||
|
|
Length 53
|
||
|
|
|
||
|
|
|
||
|
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
||
|
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
||
|
|
|
||
|
|
Number 0 508 522 536 538 634
|
||
|
|
Base 77054 65536 65766 73514 75284 65884
|
||
|
|
End 131072 65566 65884 75284 77054 73514
|
||
|
|
End1 131072 65566 65884 75284 77054 73514
|
||
|
|
Wr Pntr 77054 65536 65766 73514 75284 65884
|
||
|
|
Rd Pntr 77054 65536 65766 73514 75284 65884
|
||
|
|
Length 54018 30 118 1770 1770 7630
|
||
|
|
|
||
|
|
Number 998
|
||
|
|
Base 65566
|
||
|
|
End 65766
|
||
|
|
End1 65766
|
||
|
|
Wr Pntr 65566
|
||
|
|
Rd Pntr 65566
|
||
|
|
Length 200
|
||
|
|
|
||
|
|
|
||
|
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
||
|
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
||
|
|
|
||
|
|
Number 0
|
||
|
|
Base 65536
|
||
|
|
End 131072
|
||
|
|
End1 131072
|
||
|
|
Wr Pntr 65536
|
||
|
|
Rd Pntr 65536
|
||
|
|
Length 65536
|
||
|
|
Error termination in NtrErr:
|
||
|
|
NtrErr Called from FileIO.
|