905 lines
48 KiB
Plaintext
905 lines
48 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=Li.inp
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Output=Li.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35600.inp" -scrdir="/mnt/beegfs/tmpdir/44024/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35601.
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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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9-Apr-2019
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******************************************
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---------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) GEN 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=7,11=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=3/1,4;
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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 Tue Apr 9 11:12:47 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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Li
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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= 7
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AtmWgt= 7.0160045
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= -4.0100000
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NMagM= 3.2564240
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AtZNuc= 3.0000000
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Leave Link 101 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.0
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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 3 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Li(2)
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Framework group OH[O(Li)]
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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 3 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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General basis read from cards: (5D, 7F)
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Centers: 1
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S 8 1.00
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Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04
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Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03
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Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02
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Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01
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Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01
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Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01
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Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01
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Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03
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S 8 1.00
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Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04
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Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04
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Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03
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Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02
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Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02
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Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02
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Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01
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Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01
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S 1 1.00
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Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00
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P 3 1.00
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Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02
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Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01
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Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01
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P 1 1.00
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Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00
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****
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 24 were deleted.
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AO basis set (Overlap normalization):
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Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1469000000D+04 0.7665304626D-03
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0.2205000000D+03 0.5896079782D-02
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0.5026000000D+02 0.2969223791D-01
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0.1424000000D+02 0.1092653906D+00
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0.4581000000D+01 0.2830626900D+00
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0.1580000000D+01 0.4538602439D+00
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0.5640000000D+00 0.2765436939D+00
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Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.5026000000D+02 -0.7695385461D-04
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0.1424000000D+02 -0.1087444359D-02
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0.4581000000D+01 -0.8649382003D-02
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0.1580000000D+01 -0.4703338032D-01
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0.5640000000D+00 -0.1754143293D+00
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0.7345000000D-01 0.1083711467D+01
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Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2805000000D-01 0.1000000000D+01
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Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.9060000000D+00 0.1000000000D+01
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Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.1534000000D+01 0.3800398103D-01
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0.2749000000D+00 0.2320321186D+00
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0.7362000000D-01 0.8346314085D+00
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Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.2403000000D-01 0.1000000000D+01
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Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.3242000000D+01 0.1000000000D+01
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Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.1239000000D+00 0.1000000000D+01
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There are 7 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 1 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 3 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 6 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 1 symmetry adapted basis functions of B2G symmetry.
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There are 1 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 3 symmetry adapted basis functions of B1U symmetry.
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There are 3 symmetry adapted basis functions of B2U symmetry.
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There are 3 symmetry adapted basis functions of B3U symmetry.
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18 basis functions, 36 primitive gaussians, 19 cartesian basis functions
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2 alpha electrons 1 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 Tue Apr 9 11:12:48 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= 18 RedAO= T EigKep= 2.29D-01 NBF= 6 1 1 1 0 3 3 3
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NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
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Leave Link 302 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1
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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 Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -7.38701324956065
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G)
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Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
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The electronic state of the initial guess is 2-A1G.
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Leave Link 401 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1
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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=865331.
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IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
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LenX= 33527168 LenY= 33526286
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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= 171 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= -7.42989063126614
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DIIS: error= 2.78D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -7.42989063126614 IErMin= 1 ErrMin= 2.78D-02
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ErrMax= 2.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-03 BMatP= 4.80D-03
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IDIUse=3 WtCom= 7.22D-01 WtEn= 2.78D-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= 0.104 Goal= None Shift= 0.000
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GapD= 0.104 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=4.22D-03 MaxDP=4.80D-02 OVMax= 1.28D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -7.43109766654022 Delta-E= -0.001207035274 Rises=F Damp=T
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DIIS: error= 1.45D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -7.43109766654022 IErMin= 2 ErrMin= 1.45D-02
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ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 4.80D-03
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IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
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Coeff-Com: -0.109D+01 0.209D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.933D+00 0.193D+01
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Gap= 0.087 Goal= None Shift= 0.000
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RMSDP=2.09D-03 MaxDP=2.58D-02 DE=-1.21D-03 OVMax= 1.03D-02
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Cycle 3 Pass 1 IDiag 1:
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||
|
E= -7.43240313430237 Delta-E= -0.001305467762 Rises=F Damp=F
|
||
|
DIIS: error= 7.95D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -7.43240313430237 IErMin= 3 ErrMin= 7.95D-04
|
||
|
ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 1.31D-03
|
||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03
|
||
|
Coeff-Com: -0.449D+00 0.844D+00 0.605D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.445D+00 0.837D+00 0.608D+00
|
||
|
Gap= 0.087 Goal= None Shift= 0.000
|
||
|
RMSDP=5.34D-04 MaxDP=9.40D-03 DE=-1.31D-03 OVMax= 4.67D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -7.43241591700051 Delta-E= -0.000012782698 Rises=F Damp=F
|
||
|
DIIS: error= 3.60D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -7.43241591700051 IErMin= 4 ErrMin= 3.60D-04
|
||
|
ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 3.74D-06
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03
|
||
|
Coeff-Com: -0.855D-01 0.171D+00-0.697D+00 0.161D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.852D-01 0.170D+00-0.695D+00 0.161D+01
|
||
|
Gap= 0.087 Goal= None Shift= 0.000
|
||
|
RMSDP=4.25D-04 MaxDP=7.44D-03 DE=-1.28D-05 OVMax= 3.75D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -7.43241972712923 Delta-E= -0.000003810129 Rises=F Damp=F
|
||
|
DIIS: error= 7.10D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -7.43241972712923 IErMin= 5 ErrMin= 7.10D-05
|
||
|
ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 7.22D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.882D-02 0.171D-01-0.246D-01-0.164D+00 0.118D+01
|
||
|
Coeff: -0.882D-02 0.171D-01-0.246D-01-0.164D+00 0.118D+01
|
||
|
Gap= 0.087 Goal= None Shift= 0.000
|
||
|
RMSDP=9.56D-05 MaxDP=1.68D-03 DE=-3.81D-06 OVMax= 8.45D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -7.43241988225128 Delta-E= -0.000000155122 Rises=F Damp=F
|
||
|
DIIS: error= 6.98D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -7.43241988225128 IErMin= 6 ErrMin= 6.98D-06
|
||
|
ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 2.79D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.276D-04 0.822D-04-0.256D-02 0.230D-01-0.207D+00 0.119D+01
|
||
|
Coeff: -0.276D-04 0.822D-04-0.256D-02 0.230D-01-0.207D+00 0.119D+01
|
||
|
Gap= 0.087 Goal= None Shift= 0.000
|
||
|
RMSDP=1.05D-05 MaxDP=1.84D-04 DE=-1.55D-07 OVMax= 9.25D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -7.43241988378471 Delta-E= -0.000000001533 Rises=F Damp=F
|
||
|
DIIS: error= 3.61D-08 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -7.43241988378471 IErMin= 7 ErrMin= 3.61D-08
|
||
|
ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 2.73D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.368D-05-0.705D-05 0.154D-04-0.129D-03 0.267D-02-0.279D-01
|
||
|
Coeff-Com: 0.103D+01
|
||
|
Coeff: 0.368D-05-0.705D-05 0.154D-04-0.129D-03 0.267D-02-0.279D-01
|
||
|
Coeff: 0.103D+01
|
||
|
Gap= 0.087 Goal= None Shift= 0.000
|
||
|
RMSDP=6.06D-08 MaxDP=1.07D-06 DE=-1.53D-09 OVMax= 5.36D-07
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -7.43241988378475 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 2.92D-09 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -7.43241988378475 IErMin= 8 ErrMin= 2.92D-09
|
||
|
ErrMax= 2.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-17 BMatP= 7.74D-15
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 1.73D-28
|
||
|
Inversion failed. Reducing to 7 matrices.
|
||
|
Coeff-Com: -0.686D-10-0.281D-06 0.408D-05-0.757D-04 0.114D-02-0.226D-01
|
||
|
Coeff-Com: 0.102D+01
|
||
|
Coeff: -0.686D-10-0.281D-06 0.408D-05-0.757D-04 0.114D-02-0.226D-01
|
||
|
Coeff: 0.102D+01
|
||
|
Gap= 0.087 Goal= None Shift= 0.000
|
||
|
RMSDP=4.42D-09 MaxDP=7.77D-08 DE=-4.35D-14 OVMax= 3.91D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -7.43241988378 A.U. after 8 cycles
|
||
|
NFock= 8 Conv=0.44D-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= 7.432129819965D+00 PE=-1.714560217900D+01 EE= 2.281052475247D+00
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(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
|
||
|
Range of M.O.s used for correlation: 1 18
|
||
|
NBasis= 18 NAE= 2 NBE= 1 NFC= 0 NFV= 0
|
||
|
NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17
|
||
|
Singles contribution to E2= -0.1451654593D-04
|
||
|
Leave Link 801 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 2 LenV= 33384286
|
||
|
LASXX= 736 LTotXX= 736 LenRXX= 736
|
||
|
LTotAB= 990 MaxLAS= 6840 LenRXY= 6840
|
||
|
NonZer= 7704 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 728472
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 2.
|
||
|
(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= 33384286
|
||
|
LASXX= 384 LTotXX= 384 LenRXX= 384
|
||
|
LTotAB= 390 MaxLAS= 3420 LenRXY= 3420
|
||
|
NonZer= 3852 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 724700
|
||
|
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 = 0.2497394631D-04 E2= -0.1943801550D-03
|
||
|
alpha-beta T2 = 0.2095810775D-02 E2= -0.2881746202D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1001061108D+01
|
||
|
E2 = -0.2902635872D-01 EUMP2 = -0.74614462425049D+01
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.74324198838D+01 E(PMP2)= -0.74614462425D+01
|
||
|
Leave Link 804 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
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=838500.
|
||
|
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= 171 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= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
MP4(R+Q)= 0.40696777D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.9053297D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0289652800
|
||
|
E3= -0.40080411D-02 EROMP3= -0.74654542836D+01
|
||
|
E4(SDQ)= -0.50470378D-03 ROMP4(SDQ)= -0.74659589874D+01
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.28965149E-01 E(Corr)= -7.4613850331
|
||
|
NORM(A)= 0.10010562D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 8.9604494D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0292465195
|
||
|
DE(Corr)= -0.32964626E-01 E(CORR)= -7.4653845093 Delta=-4.00D-03
|
||
|
NORM(A)= 0.10010772D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 8.4339624D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0302001629
|
||
|
DE(Corr)= -0.33003142E-01 E(CORR)= -7.4654230260 Delta=-3.85D-05
|
||
|
NORM(A)= 0.10011508D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 6.5948778D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0357937843
|
||
|
DE(Corr)= -0.33134302E-01 E(CORR)= -7.4655541862 Delta=-1.31D-04
|
||
|
NORM(A)= 0.10016380D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 4.2200953D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0342190811
|
||
|
DE(Corr)= -0.33900698E-01 E(CORR)= -7.4663205821 Delta=-7.66D-04
|
||
|
NORM(A)= 0.10014917D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 1.1932565D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0336008680
|
||
|
DE(Corr)= -0.33685447E-01 E(CORR)= -7.4661053306 Delta= 2.15D-04
|
||
|
NORM(A)= 0.10014362D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 9.0593748D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.0336008662
|
||
|
DE(Corr)= -0.33600852E-01 E(CORR)= -7.4660207358 Delta= 8.46D-05
|
||
|
NORM(A)= 0.10014362D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
||
|
NAB= 2 NAA= 1 NBB= 0.
|
||
|
Norm of the A-vectors is 1.9018977D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.0336008515
|
||
|
DE(Corr)= -0.33600852E-01 E(CORR)= -7.4660207354 Delta= 4.44D-10
|
||
|
NORM(A)= 0.10014362D+01
|
||
|
CI/CC converged in 8 iterations to DelEn= 4.44D-10 Conv= 1.00D-07 ErrA1= 1.90D-07 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.28D-02
|
||
|
Time for triples= 0.13 seconds.
|
||
|
T4(CCSD)= -0.37491871D-05
|
||
|
T5(CCSD)= 0.11847014D-07
|
||
|
CCSD(T)= -0.74660244727D+01
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G)
|
||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||
|
(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
|
||
|
The electronic state is 2-A1G.
|
||
|
Alpha occ. eigenvalues -- -2.48468 -0.19631
|
||
|
Alpha virt. eigenvalues -- 0.02439 0.02439 0.02439 0.12175 0.15703
|
||
|
Alpha virt. eigenvalues -- 0.15703 0.15703 0.34905 0.34905 0.34905
|
||
|
Alpha virt. eigenvalues -- 0.34905 0.34905 4.02051 5.56576 5.56576
|
||
|
Alpha virt. eigenvalues -- 5.56576
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
||
|
Eigenvalues -- -2.48468 -0.19631 0.02439 0.02439 0.02439
|
||
|
1 1 Li 1S 0.99927 -0.15657 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00900 0.53072 0.00000 0.00000 0.00000
|
||
|
3 3S -0.00318 0.51762 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00004 0.00003 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15746
|
||
|
6 5PY 0.00000 0.00000 0.15746 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.15746 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.89370
|
||
|
9 6PY 0.00000 0.00000 0.89370 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.89370 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00238
|
||
|
12 7PY 0.00000 0.00000 0.00238 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00238 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
||
|
Eigenvalues -- 0.12175 0.15703 0.15703 0.15703 0.34905
|
||
|
1 1 Li 1S 0.11801 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -1.86852 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 1.89382 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.18624 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 1.27440 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 1.27440 0.00000
|
||
|
7 5PZ 0.00000 1.27440 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 -0.92154 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 -0.92154 0.00000
|
||
|
10 6PZ 0.00000 -0.92154 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 -0.00541 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.00541 0.00000
|
||
|
13 7PZ 0.00000 -0.00541 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 1.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00194
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V
|
||
|
Eigenvalues -- 0.34905 0.34905 0.34905 0.34905 4.02051
|
||
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -2.28983
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.42407
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.24378
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 2.52122
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00194 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 1.00000 0.00000
|
||
|
16 8D-1 0.00000 1.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 1.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000
|
||
|
16 17 18
|
||
|
(T1U)--V (T1U)--V (T1U)--V
|
||
|
Eigenvalues -- 5.56576 5.56576 5.56576
|
||
|
1 1 Li 1S 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 -0.18128
|
||
|
6 5PY 0.00000 -0.18128 0.00000
|
||
|
7 5PZ -0.18128 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.09840
|
||
|
9 6PY 0.00000 0.09840 0.00000
|
||
|
10 6PZ 0.09840 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 1.01070
|
||
|
12 7PY 0.00000 1.01070 0.00000
|
||
|
13 7PZ 1.01070 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 1.02306
|
||
|
2 2S -0.07411 0.28174
|
||
|
3 3S -0.08423 0.27468 0.26794
|
||
|
4 4S 0.00004 0.00002 0.00002 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 0.99854
|
||
|
2 2S 0.00899 0.00008
|
||
|
3 3S -0.00318 -0.00003 0.00001
|
||
|
4 4S 0.00004 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 2.02160
|
||
|
2 2S -0.00849 0.28182
|
||
|
3 3S -0.01381 0.23653 0.26795
|
||
|
4 4S 0.00007 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Li 1S 1.99937 1.00012 0.99925 0.00087
|
||
|
2 2S 0.50987 0.50864 0.00123 0.50741
|
||
|
3 3S 0.49068 0.49120 -0.00052 0.49171
|
||
|
4 4S 0.00008 0.00004 0.00004 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 Li 3.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 Li 1.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Li 0.000000 1.000000
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Li 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 18.5968
|
||
|
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= -8.3378 YY= -8.3378 ZZ= -8.3378
|
||
|
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= -42.1832 YYYY= -42.1832 ZZZZ= -42.1832 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -14.0611 XXZZ= -14.0611 YYZZ= -14.0611
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-1.714560216058D+01 KE= 7.432129819965D+00
|
||
|
Symmetry AG KE= 7.432129819965D+00
|
||
|
Symmetry B1G KE= 5.717686610001D-63
|
||
|
Symmetry B2G KE= 7.068189883996D-63
|
||
|
Symmetry B3G KE= 4.556482347556D-63
|
||
|
Symmetry AU KE= 0.000000000000D+00
|
||
|
Symmetry B1U KE= 0.000000000000D+00
|
||
|
Symmetry B2U KE= 0.000000000000D+00
|
||
|
Symmetry B3U KE= 0.000000000000D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -2.484682 3.611604
|
||
|
2 (A1G)--O -0.196306 0.208923
|
||
|
3 (T1U)--V 0.024392 0.070681
|
||
|
4 (T1U)--V 0.024392 0.070681
|
||
|
5 (T1U)--V 0.024392 0.070681
|
||
|
6 (A1G)--V 0.121751 0.287713
|
||
|
7 (T1U)--V 0.157035 0.318123
|
||
|
8 (T1U)--V 0.157035 0.318123
|
||
|
9 (T1U)--V 0.157035 0.318123
|
||
|
10 (EG)--V 0.349052 0.433650
|
||
|
11 (EG)--V 0.349052 0.433650
|
||
|
12 (T2G)--V 0.349052 0.433650
|
||
|
13 (T2G)--V 0.349052 0.433650
|
||
|
14 (T2G)--V 0.349052 0.433650
|
||
|
15 (A1G)--V 4.020514 9.854872
|
||
|
16 (T1U)--V 5.565760 8.197385
|
||
|
17 (T1U)--V 5.565760 8.197385
|
||
|
18 (T1U)--V 5.565760 8.197385
|
||
|
Total kinetic energy from orbitals= 7.641052344302D+00
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Li(7) 0.15933 276.79433 98.76709 92.32865
|
||
|
--------------------------------------------------------
|
||
|
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 Li(7) 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 Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\
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#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\
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\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324199\MP2=-7.4614462\MP3
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=-7.4654543\PUHF=-7.4324199\PMP2-0=-7.4614462\MP4SDQ=-7.465959\CCSD=-7
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.4660207\CCSD(T)=-7.4660245\RMSD=4.417e-09\PG=OH [O(Li1)]\\@
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NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN.
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-- CHARLES DARWIN
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Job cpu time: 0 days 0 hours 0 minutes 2.0 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 Tue Apr 9 11:12:52 2019.
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