1141 lines
61 KiB
Plaintext
1141 lines
61 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=LiH.inp
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Output=LiH.out
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AtFile(1): Li.gbs
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AtFile(1): H.gbs
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8814.inp" -scrdir="/mnt/beegfs/tmpdir/44038/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8815.
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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 11:27:55 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 = 1
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Li
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H 1 R
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Variables:
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R 1.61453
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NAtoms= 2 NQM= 2 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 2
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IAtWgt= 7 1
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AtmWgt= 7.0160045 1.0078250
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= -4.0100000 0.0000000
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NMagM= 3.2564240 2.7928460
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AtZNuc= 3.0000000 1.0000000
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Leave Link 101 at Tue Apr 9 11:27:55 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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2 1 0 0.000000 0.000000 1.614530
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---------------------------------------------------------------------
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Stoichiometry HLi
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Framework group C*V[C*(HLi)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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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 0.403632
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2 1 0 0.000000 0.000000 -1.210897
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
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Leave Link 202 at Tue Apr 9 11:27:55 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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Centers: 2
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S 3 1.00
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Exponent= 1.3010000000D+01 Coefficients= 1.9685000000D-02
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Exponent= 1.9620000000D+00 Coefficients= 1.3797700000D-01
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Exponent= 4.4460000000D-01 Coefficients= 4.7814800000D-01
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S 1 1.00
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Exponent= 1.2200000000D-01 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 7.2700000000D-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 29 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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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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 0.762754751051
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0.1239000000D+00 0.1000000000D+01
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Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.288264253153
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.288264253153
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.288264253153
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0.7270000000D+00 0.1000000000D+01
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There are 13 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 12 symmetry adapted basis functions of A1 symmetry.
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There are 1 symmetry adapted basis functions of A2 symmetry.
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There are 5 symmetry adapted basis functions of B1 symmetry.
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There are 5 symmetry adapted basis functions of B2 symmetry.
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23 basis functions, 43 primitive gaussians, 24 cartesian basis functions
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2 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.9832780444 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= 2 NActive= 2 NUniq= 2 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 11:27:55 2019, MaxMem= 33554432 cpu: 0.0
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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= 23 RedAO= T EigKep= 5.34D-02 NBF= 12 1 5 5
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NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5
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Leave Link 302 at Tue Apr 9 11:27:55 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 11:27:55 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= -8.03814727359750
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG)
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Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
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(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
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(PI) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Tue Apr 9 11:27:56 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=890220.
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IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451
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LenX= 33510451 LenY= 33509434
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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= 276 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= -7.95766241763886
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DIIS: error= 2.81D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -7.95766241763886 IErMin= 1 ErrMin= 2.81D-02
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ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 1.55D-02
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IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-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= 0.264 Goal= None Shift= 0.000
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GapD= 0.264 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=6.92D-03 MaxDP=9.88D-02 OVMax= 1.23D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -7.96972706916937 Delta-E= -0.012064651531 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= -7.96972706916937 IErMin= 2 ErrMin= 1.45D-02
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ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-03 BMatP= 1.55D-02
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IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
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Coeff-Com: -0.114D+01 0.214D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.973D+00 0.197D+01
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Gap= 0.291 Goal= None Shift= 0.000
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RMSDP=4.19D-03 MaxDP=5.70D-02 DE=-1.21D-02 OVMax= 2.33D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -7.98386496550356 Delta-E= -0.014137896334 Rises=F Damp=F
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DIIS: error= 7.22D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -7.98386496550356 IErMin= 3 ErrMin= 7.22D-04
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ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 4.47D-03
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IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03
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Coeff-Com: 0.469D+00-0.885D+00 0.142D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.465D+00-0.879D+00 0.141D+01
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Gap= 0.299 Goal= None Shift= 0.000
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RMSDP=4.35D-04 MaxDP=3.33D-03 DE=-1.41D-02 OVMax= 1.14D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -7.98395177935236 Delta-E= -0.000086813849 Rises=F Damp=F
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DIIS: error= 2.73D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -7.98395177935236 IErMin= 4 ErrMin= 2.73D-04
|
|
ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-07 BMatP= 1.09D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
|
|
Coeff-Com: -0.204D+00 0.391D+00-0.902D+00 0.171D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.203D+00 0.390D+00-0.899D+00 0.171D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=1.76D-04 MaxDP=1.92D-03 DE=-8.68D-05 OVMax= 4.93D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -7.98396043900888 Delta-E= -0.000008659657 Rises=F Damp=F
|
|
DIIS: error= 4.24D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -7.98396043900888 IErMin= 5 ErrMin= 4.24D-05
|
|
ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 8.45D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.308D-01-0.602D-01 0.198D+00-0.416D+00 0.125D+01
|
|
Coeff: 0.308D-01-0.602D-01 0.198D+00-0.416D+00 0.125D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=2.50D-05 MaxDP=1.97D-04 DE=-8.66D-06 OVMax= 3.84D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -7.98396055257041 Delta-E= -0.000000113562 Rises=F Damp=F
|
|
DIIS: error= 8.65D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -7.98396055257041 IErMin= 6 ErrMin= 8.65D-06
|
|
ErrMax= 8.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 2.11D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.193D-02 0.383D-02-0.174D-01 0.103D-01-0.192D+00 0.120D+01
|
|
Coeff: -0.193D-02 0.383D-02-0.174D-01 0.103D-01-0.192D+00 0.120D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=6.55D-06 MaxDP=6.20D-05 DE=-1.14D-07 OVMax= 1.70D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -7.98396056186735 Delta-E= -0.000000009297 Rises=F Damp=F
|
|
DIIS: error= 7.24D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -7.98396056186735 IErMin= 7 ErrMin= 7.24D-07
|
|
ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 8.63D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.467D-03-0.930D-03 0.511D-02-0.277D-03 0.565D-01-0.420D+00
|
|
Coeff-Com: 0.136D+01
|
|
Coeff: 0.467D-03-0.930D-03 0.511D-02-0.277D-03 0.565D-01-0.420D+00
|
|
Coeff: 0.136D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=6.66D-07 MaxDP=4.99D-06 DE=-9.30D-09 OVMax= 9.78D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -7.98396056190943 Delta-E= -0.000000000042 Rises=F Damp=F
|
|
DIIS: error= 9.72D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -7.98396056190943 IErMin= 8 ErrMin= 9.72D-08
|
|
ErrMax= 9.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 6.10D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.820D-04-0.157D-03 0.180D-03-0.122D-02-0.638D-03 0.251D-01
|
|
Coeff-Com: -0.182D+00 0.116D+01
|
|
Coeff: 0.820D-04-0.157D-03 0.180D-03-0.122D-02-0.638D-03 0.251D-01
|
|
Coeff: -0.182D+00 0.116D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=6.36D-08 MaxDP=7.83D-07 DE=-4.21D-11 OVMax= 1.17D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -7.98396056191028 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.90D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -7.98396056191028 IErMin= 9 ErrMin= 1.90D-08
|
|
ErrMax= 1.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-15 BMatP= 1.39D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.646D-05 0.127D-04-0.217D-04 0.402D-04 0.114D-03-0.752D-03
|
|
Coeff-Com: 0.122D-01-0.111D+00 0.110D+01
|
|
Coeff: -0.646D-05 0.127D-04-0.217D-04 0.402D-04 0.114D-03-0.752D-03
|
|
Coeff: 0.122D-01-0.111D+00 0.110D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=1.03D-08 MaxDP=7.57D-08 DE=-8.53D-13 OVMax= 2.15D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -7.98396056191029 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 1.12D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -7.98396056191029 IErMin=10 ErrMin= 1.12D-09
|
|
ErrMax= 1.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-17 BMatP= 3.06D-15
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.321D-06-0.660D-06 0.175D-05 0.613D-05-0.313D-04-0.509D-04
|
|
Coeff-Com: -0.633D-03 0.769D-02-0.156D+00 0.115D+01
|
|
Coeff: 0.321D-06-0.660D-06 0.175D-05 0.613D-05-0.313D-04-0.509D-04
|
|
Coeff: -0.633D-03 0.769D-02-0.156D+00 0.115D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=8.36D-10 MaxDP=7.39D-09 DE=-1.42D-14 OVMax= 1.58D-08
|
|
|
|
SCF Done: E(ROHF) = -7.98396056191 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.84D-09 -V/T= 2.0012
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.974359925839D+00 PE=-2.040462304499D+01 EE= 3.463024512807D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 9 11:27:56 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= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 23
|
|
NBasis= 23 NAE= 2 NBE= 2 NFC= 0 NFV= 0
|
|
NROrb= 23 NOA= 2 NOB= 2 NVA= 21 NVB= 21
|
|
Singles contribution to E2= -0.2552669856D-18
|
|
Leave Link 801 at Tue Apr 9 11:27:56 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= 33379908
|
|
LASXX= 3160 LTotXX= 3160 LenRXX= 3160
|
|
LTotAB= 3881 MaxLAS= 13800 LenRXY= 13800
|
|
NonZer= 15042 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 737856
|
|
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= 2 LenV= 33379908
|
|
LASXX= 3160 LTotXX= 3160 LenRXX= 13800
|
|
LTotAB= 3148 MaxLAS= 13800 LenRXY= 3148
|
|
NonZer= 15042 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 737844
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 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.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1940332053D-04 E2= -0.1381261602D-03
|
|
alpha-beta T2 = 0.1504305714D-01 E2= -0.5148112231D-01
|
|
beta-beta T2 = 0.1940332053D-04 E2= -0.1381261602D-03
|
|
ANorm= 0.1007512711D+01
|
|
E2 = -0.5175737463D-01 EUMP2 = -0.80357179365407D+01
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.79839605619D+01 E(PMP2)= -0.80357179365D+01
|
|
Leave Link 804 at Tue Apr 9 11:27:56 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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=860851.
|
|
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= 276 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= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
MP4(R+Q)= 0.10261849D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.5488710D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0513867143
|
|
E3= -0.98885155D-02 EROMP3= -0.80456064521D+01
|
|
E4(SDQ)= -0.21707581D-02 ROMP4(SDQ)= -0.80477772102D+01
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.51384041E-01 E(Corr)= -8.0353446026
|
|
NORM(A)= 0.10072850D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 4.5691673D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0524427967
|
|
DE(Corr)= -0.61184162E-01 E(CORR)= -8.0451447241 Delta=-9.80D-03
|
|
NORM(A)= 0.10077018D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 4.2397781D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0556051134
|
|
DE(Corr)= -0.61435354E-01 E(CORR)= -8.0453959158 Delta=-2.51D-04
|
|
NORM(A)= 0.10092844D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 3.1744697D-02 conv= 1.00D-05.
|
|
RLE energy= -1.6631173587
|
|
DE(Corr)= -0.62265610E-01 E(CORR)= -8.0462261714 Delta=-8.30D-04
|
|
NORM(A)= 0.85630444D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.7190326D+01 conv= 1.00D-05.
|
|
RLE energy= -0.0252090114
|
|
DE(Corr)= 0.83044718 E(CORR)= -7.1535133813 Delta= 8.93D-01
|
|
NORM(A)= 0.10025760D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.3078786D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0641043228
|
|
DE(Corr)= -0.54253991E-01 E(CORR)= -8.0382145525 Delta=-8.85D-01
|
|
NORM(A)= 0.10142847D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 6.1924980D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0640290378
|
|
DE(Corr)= -0.64439228E-01 E(CORR)= -8.0483997897 Delta=-1.02D-02
|
|
NORM(A)= 0.10142187D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 5.8110940D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0640502247
|
|
DE(Corr)= -0.64410570E-01 E(CORR)= -8.0483711317 Delta= 2.87D-05
|
|
NORM(A)= 0.10142664D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 5.4727263D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0641085071
|
|
DE(Corr)= -0.64419258E-01 E(CORR)= -8.0483798194 Delta=-8.69D-06
|
|
NORM(A)= 0.10143724D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 4.9948457D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0646569587
|
|
DE(Corr)= -0.64442069E-01 E(CORR)= -8.0484026308 Delta=-2.28D-05
|
|
NORM(A)= 0.10155546D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.6877215D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0646571988
|
|
DE(Corr)= -0.64658107E-01 E(CORR)= -8.0486186688 Delta=-2.16D-04
|
|
NORM(A)= 0.10155572D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 4.4180414D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0646575704
|
|
DE(Corr)= -0.64657565E-01 E(CORR)= -8.0486181272 Delta= 5.42D-07
|
|
NORM(A)= 0.10155579D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.4797391D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0646578975
|
|
DE(Corr)= -0.64657679E-01 E(CORR)= -8.0486182406 Delta=-1.13D-07
|
|
NORM(A)= 0.10155585D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 4.2901696D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0646578764
|
|
DE(Corr)= -0.64657868E-01 E(CORR)= -8.0486184301 Delta=-1.89D-07
|
|
NORM(A)= 0.10155584D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.0923875D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0646578393
|
|
DE(Corr)= -0.64657850E-01 E(CORR)= -8.0486184124 Delta= 1.77D-08
|
|
NORM(A)= 0.10155584D+01
|
|
CI/CC converged in 15 iterations to DelEn= 1.77D-08 Conv= 1.00D-07 ErrA1= 1.09D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.37D-02
|
|
Time for triples= 0.48 seconds.
|
|
T4(CCSD)= -0.49602168D-04
|
|
T5(CCSD)= 0.16708434D-05
|
|
CCSD(T)= -0.80486663437D+01
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:28:02 2019, MaxMem= 33554432 cpu: 1.9
|
|
(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 (SG) (SG)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
|
|
(PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -2.45237 -0.29973
|
|
Alpha virt. eigenvalues -- -0.00004 0.04249 0.04249 0.10056 0.13930
|
|
Alpha virt. eigenvalues -- 0.17783 0.17783 0.27833 0.36307 0.36307
|
|
Alpha virt. eigenvalues -- 0.36624 0.36624 0.53631 0.91978 1.78252
|
|
Alpha virt. eigenvalues -- 1.78252 1.95193 4.07242 5.59484 5.59484
|
|
Alpha virt. eigenvalues -- 5.71836
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O V V V
|
|
Eigenvalues -- -2.45237 -0.29973 -0.00004 0.04249 0.04249
|
|
1 1 Li 1S 0.99829 -0.11104 -0.06755 0.00000 0.00000
|
|
2 2S 0.00451 0.28414 -0.13486 0.00000 0.00000
|
|
3 3S -0.00460 0.11216 0.86658 0.00000 0.00000
|
|
4 4S 0.00014 -0.00306 -0.05115 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.08235
|
|
6 5PY 0.00000 0.00000 0.00000 0.08235 0.00000
|
|
7 5PZ 0.01127 -0.26883 0.22574 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.94445
|
|
9 6PY 0.00000 0.00000 0.00000 0.94445 0.00000
|
|
10 6PZ -0.00243 -0.01012 0.49567 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00285
|
|
12 7PY 0.00000 0.00000 0.00000 0.00285 0.00000
|
|
13 7PZ 0.00307 -0.00355 0.00106 0.00000 0.00000
|
|
14 8D 0 -0.00365 0.05302 0.01784 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.05291
|
|
16 8D-1 0.00000 0.00000 0.00000 0.05291 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
|
|
19 2 H 1S 0.00343 0.39243 -0.07167 0.00000 0.00000
|
|
20 2S 0.00974 0.25840 -0.03971 0.00000 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00748
|
|
22 3PY 0.00000 0.00000 0.00000 0.00748 0.00000
|
|
23 3PZ 0.00141 0.01343 0.00095 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.10056 0.13930 0.17783 0.17783 0.27833
|
|
1 1 Li 1S 0.01606 -0.12764 0.00000 0.00000 0.05279
|
|
2 2S -0.00919 1.69727 0.00000 0.00000 -0.99548
|
|
3 3S -0.71713 -1.58090 0.00000 0.00000 0.30809
|
|
4 4S 0.00912 0.15556 0.00000 0.00000 -0.10257
|
|
5 5PX 0.00000 0.00000 1.27020 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 1.27020 0.00000
|
|
7 5PZ -0.33730 0.59465 0.00000 0.00000 0.99775
|
|
8 6PX 0.00000 0.00000 -0.86770 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.86770 0.00000
|
|
10 6PZ 1.11268 -0.28094 0.00000 0.00000 -0.28284
|
|
11 7PX 0.00000 0.00000 -0.00547 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -0.00547 0.00000
|
|
13 7PZ -0.00050 -0.00346 0.00000 0.00000 -0.00794
|
|
14 8D 0 -0.04455 0.06780 0.00000 0.00000 0.51864
|
|
15 8D+1 0.00000 0.00000 0.12000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.12000 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
|
|
19 2 H 1S 0.09612 -0.00944 0.00000 0.00000 0.08444
|
|
20 2S 0.58154 0.05171 0.00000 0.00000 0.78161
|
|
21 3PX 0.00000 0.00000 0.01049 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.01049 0.00000
|
|
23 3PZ 0.00669 0.00047 0.00000 0.00000 -0.00266
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.36307 0.36307 0.36624 0.36624 0.53631
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.01496
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -2.01452
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.21924
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.27006
|
|
5 5PX 0.00000 -0.15471 0.00000 0.00000 0.00000
|
|
6 5PY -0.15471 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 2.31557
|
|
8 6PX 0.00000 0.05417 0.00000 0.00000 0.00000
|
|
9 6PY 0.05417 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.03167
|
|
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 -0.02487
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -1.60922
|
|
15 8D+1 0.00000 0.99254 0.00000 0.00000 0.00000
|
|
16 8D-1 0.99254 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.11328
|
|
20 2S 0.00000 0.00000 0.00000 0.00000 3.69977
|
|
21 3PX 0.00000 0.00250 0.00000 0.00000 0.00000
|
|
22 3PY 0.00250 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.02987
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.91978 1.78252 1.78252 1.95193 4.07242
|
|
1 1 Li 1S 0.04815 0.00000 0.00000 -0.16546 -2.28745
|
|
2 2S -0.16244 0.00000 0.00000 -1.37926 -0.41740
|
|
3 3S 0.29319 0.00000 0.00000 0.10063 0.23659
|
|
4 4S 0.03307 0.00000 0.00000 -0.02405 2.52304
|
|
5 5PX 0.00000 -0.19331 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.19331 0.00000 0.00000
|
|
7 5PZ 0.33367 0.00000 0.00000 1.40167 0.00669
|
|
8 6PX 0.00000 0.05252 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.05252 0.00000 0.00000
|
|
10 6PZ -0.29041 0.00000 0.00000 -0.11141 0.00302
|
|
11 7PX 0.00000 -0.00493 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.00493 0.00000 0.00000
|
|
13 7PZ 0.00273 0.00000 0.00000 -0.01393 0.01269
|
|
14 8D 0 -0.45868 0.00000 0.00000 -0.68043 -0.02429
|
|
15 8D+1 0.00000 0.29843 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.29843 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
|
|
19 2 H 1S 1.43725 0.00000 0.00000 -0.05824 0.06519
|
|
20 2S -1.05496 0.00000 0.00000 1.95585 -0.01921
|
|
21 3PX 0.00000 1.05588 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 1.05588 0.00000 0.00000
|
|
23 3PZ 0.03808 0.00000 0.00000 1.15958 -0.07256
|
|
21 22 23
|
|
V V V
|
|
Eigenvalues -- 5.59484 5.59484 5.71836
|
|
1 1 Li 1S 0.00000 0.00000 0.04323
|
|
2 2S 0.00000 0.00000 0.40190
|
|
3 3S 0.00000 0.00000 0.02130
|
|
4 4S 0.00000 0.00000 0.00247
|
|
5 5PX -0.18555 0.00000 0.00000
|
|
6 5PY 0.00000 -0.18555 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.61783
|
|
8 6PX 0.09933 0.00000 0.00000
|
|
9 6PY 0.00000 0.09933 0.00000
|
|
10 6PZ 0.00000 0.00000 0.09491
|
|
11 7PX 1.01088 0.00000 0.00000
|
|
12 7PY 0.00000 1.01088 0.00000
|
|
13 7PZ 0.00000 0.00000 1.02822
|
|
14 8D 0 0.00000 0.00000 0.25821
|
|
15 8D+1 0.00776 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00776 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 -0.03210
|
|
20 2S 0.00000 0.00000 -0.65426
|
|
21 3PX 0.02546 0.00000 0.00000
|
|
22 3PY 0.00000 0.02546 0.00000
|
|
23 3PZ 0.00000 0.00000 -0.08742
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.00892
|
|
2 2S -0.02704 0.08076
|
|
3 3S -0.01705 0.03185 0.01260
|
|
4 4S 0.00048 -0.00087 -0.00034 0.00001
|
|
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 0.04110 -0.07633 -0.03021 0.00082 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 -0.00130 -0.00289 -0.00112 0.00003 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 0.00346 -0.00100 -0.00041 0.00001 0.00000
|
|
14 8D 0 -0.00953 0.01505 0.00596 -0.00016 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
|
|
19 2 H 1S -0.04015 0.11152 0.04400 -0.00120 0.00000
|
|
20 2S -0.01897 0.07347 0.02894 -0.00079 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ -0.00008 0.00382 0.00150 -0.00004 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.07240
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00269 0.00000 0.00000 0.00011
|
|
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 0.00099 0.00000 0.00000 0.00003
|
|
14 8D 0 0.00000 -0.01429 0.00000 0.00000 -0.00053
|
|
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
|
|
19 2 H 1S 0.00000 -0.10546 0.00000 0.00000 -0.00398
|
|
20 2S 0.00000 -0.06936 0.00000 0.00000 -0.00264
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 -0.00359 0.00000 0.00000 -0.00014
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00002
|
|
14 8D 0 0.00000 0.00000 -0.00020 0.00282
|
|
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
|
|
19 2 H 1S 0.00000 0.00000 -0.00138 0.02079 0.00000
|
|
20 2S 0.00000 0.00000 -0.00089 0.01366 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 -0.00004 0.00071 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00000 0.15401
|
|
20 2S 0.00000 0.00000 0.00000 0.10144 0.06687
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.00527 0.00348
|
|
21 22 23
|
|
21 3PX 0.00000
|
|
22 3PY 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00018
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.00892
|
|
2 2S -0.02704 0.08076
|
|
3 3S -0.01705 0.03185 0.01260
|
|
4 4S 0.00048 -0.00087 -0.00034 0.00001
|
|
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 0.04110 -0.07633 -0.03021 0.00082 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 -0.00130 -0.00289 -0.00112 0.00003 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 0.00346 -0.00100 -0.00041 0.00001 0.00000
|
|
14 8D 0 -0.00953 0.01505 0.00596 -0.00016 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
|
|
19 2 H 1S -0.04015 0.11152 0.04400 -0.00120 0.00000
|
|
20 2S -0.01897 0.07347 0.02894 -0.00079 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ -0.00008 0.00382 0.00150 -0.00004 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.07240
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00269 0.00000 0.00000 0.00011
|
|
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 0.00099 0.00000 0.00000 0.00003
|
|
14 8D 0 0.00000 -0.01429 0.00000 0.00000 -0.00053
|
|
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
|
|
19 2 H 1S 0.00000 -0.10546 0.00000 0.00000 -0.00398
|
|
20 2S 0.00000 -0.06936 0.00000 0.00000 -0.00264
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 -0.00359 0.00000 0.00000 -0.00014
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00002
|
|
14 8D 0 0.00000 0.00000 -0.00020 0.00282
|
|
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
|
|
19 2 H 1S 0.00000 0.00000 -0.00138 0.02079 0.00000
|
|
20 2S 0.00000 0.00000 -0.00089 0.01366 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 -0.00004 0.00071 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00000 0.15401
|
|
20 2S 0.00000 0.00000 0.00000 0.10144 0.06687
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.00527 0.00348
|
|
21 22 23
|
|
21 3PX 0.00000
|
|
22 3PY 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00018
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 2.01784
|
|
2 2S -0.00705 0.16151
|
|
3 3S -0.00539 0.05486 0.02520
|
|
4 4S 0.00087 -0.00034 -0.00014 0.00002
|
|
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
|
|
19 2 H 1S -0.00293 0.06715 0.02009 -0.00011 0.00000
|
|
20 2S -0.00574 0.09132 0.03223 -0.00030 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ -0.00001 0.00076 0.00010 -0.00001 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.14480
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00338 0.00000 0.00000 0.00022
|
|
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 0.00024 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
|
|
19 2 H 1S 0.00000 0.09174 0.00000 0.00000 0.00153
|
|
20 2S 0.00000 0.08753 0.00000 0.00000 0.00221
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00075 0.00000 0.00000 -0.00001
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00004
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00565
|
|
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
|
|
19 2 H 1S 0.00000 0.00000 0.00004 0.01941 0.00000
|
|
20 2S 0.00000 0.00000 0.00005 0.01011 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00000 0.30803
|
|
20 2S 0.00000 0.00000 0.00000 0.13894 0.13374
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 3PX 0.00000
|
|
22 3PY 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00036
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Li 1S 1.99760 0.99880 0.99880 0.00000
|
|
2 2S 0.36822 0.18411 0.18411 0.00000
|
|
3 3S 0.12696 0.06348 0.06348 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.32843 0.16422 0.16422 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00732 0.00366 0.00366 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00038 0.00019 0.00019 0.00000
|
|
14 8D 0 0.03516 0.01758 0.01758 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
|
|
19 2 H 1S 0.64388 0.32194 0.32194 0.00000
|
|
20 2S 0.49010 0.24505 0.24505 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00196 0.00098 0.00098 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Li 2.448144 0.415922
|
|
2 H 0.415922 0.720013
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.135935 0.000000
|
|
2 H -0.135935 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 20.3660
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 5.9834 Tot= 5.9834
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -5.5166 YY= -5.5166 ZZ= -6.9694
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.4843 YY= 0.4843 ZZ= -0.9686
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 14.0699 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 4.3125 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 4.3125 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -13.3303 YYYY= -13.3303 ZZZZ= -32.8852 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.4434 XXZZ= -7.6422 YYZZ= -7.6422
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.832780444388D-01 E-N=-2.040462305107D+01 KE= 7.974359925839D+00
|
|
Symmetry A1 KE= 7.974359925839D+00
|
|
Symmetry A2 KE= 0.000000000000D+00
|
|
Symmetry B1 KE= 0.000000000000D+00
|
|
Symmetry B2 KE= 0.000000000000D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -2.452374 3.607229
|
|
2 O -0.299733 0.379951
|
|
3 V -0.000035 0.094628
|
|
4 V 0.042493 0.065786
|
|
5 V 0.042493 0.065786
|
|
6 V 0.100558 0.142129
|
|
7 V 0.139296 0.351552
|
|
8 V 0.177825 0.324876
|
|
9 V 0.177825 0.324876
|
|
10 V 0.278335 0.428323
|
|
11 V 0.363072 0.431626
|
|
12 V 0.363072 0.431626
|
|
13 V 0.366240 0.433650
|
|
14 V 0.366240 0.433650
|
|
15 V 0.536312 0.643976
|
|
16 V 0.919777 1.506436
|
|
17 V 1.782522 1.964375
|
|
18 V 1.782522 1.964375
|
|
19 V 1.951932 2.189052
|
|
20 V 4.072423 9.854816
|
|
21 V 5.594845 8.198897
|
|
22 V 5.594845 8.198897
|
|
23 V 5.718362 8.302973
|
|
Total kinetic energy from orbitals= 7.974359925839D+00
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Li(7) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) 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 11:28:03 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\H1Li1\LOOS\09-Apr-2019\0\\#p
|
|
ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\H,
|
|
1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.9839606\MP2=-8
|
|
.0357179\MP3=-8.0456065\PUHF=-7.9839606\PMP2-0=-8.0357179\MP4SDQ=-8.04
|
|
77772\CCSD=-8.0486184\CCSD(T)=-8.0486663\RMSD=8.356e-10\PG=C*V [C*(H1L
|
|
i1)]\\@
|
|
|
|
|
|
GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE
|
|
GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT.
|
|
-- PROF. LEN SHAPIRO, NDSU
|
|
Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:28:03 2019.
|