File: dvb_raman.out

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 Entering Gaussian System, Link 0=/usr/local/gaussian-2009-D.01_intel_sse4.2/g09/g09
 Initial command:
 /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1.exe "/lustre/scratch/tmp/pbs.7683134.nova/g09--15496-KOIyhejvntV15499/Gau-15501.inp" -scrdir="/lustre/scratch/tmp/pbs.7683134.nova/g09--15496-KOIyhejvntV15499/"
 Entering Link 1 = /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1.exe PID=     15502.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 1-Sep-2014 
 ******************************************
 %nproc=1
 Will use up to    1 processors via shared memory.
 %mem=1000MB
 %chk=PhCCCC_raman.chk
 ---------------------------
 #p rb3lyp/sto-3g freq=raman
 ---------------------------
 1/10=4,30=1,38=1/1,3;
 2/12=2,17=6,18=5,40=1/2;
 3/6=3,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3;
 4//1;
 5/5=2,38=5,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,15=4/2;
 11/6=3,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Leave Link    1 at Mon Sep  1 17:06:15 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l101.exe)
 -------
 Notitle
 -------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C
 C                    1    B1
 C                    2    B2       1    A1
 C                    3    B3       2    A2       1    D1       0
 C                    4    B4       3    A3       2    D2       0
 H                    2    B5       1    A4       5    D3       0
 H                    3    B6       2    A5       1    D4       0
 H                    5    B7       4    A6       3    D5       0
 C                    4    B8       3    A7       2    D6       0
 C                    9    B9       4    A8       3    D7       0
 H                    10   B10      9    A9       4    D8       0
 H                    9    B11      4    A10      3    D9       0
 H                    10   B12      9    A11      4    D10      0
 C                    1    B13      2    A12      3    D11      0
 H                    14   B14      1    A13      2    D12      0
 C                    14   B15      1    A14      2    D13      0
 H                    16   B16      14   A15      1    D14      0
 H                    16   B17      14   A16      1    D15      0
 C                    5    B18      4    A17      3    D16      0
 H                    19   B19      5    A18      4    D17      0
       Variables:
  B1                    1.42115                  
  B2                    1.40217                  
  B3                    1.42245                  
  B4                    1.42115                  
  B5                    1.09762                  
  B6                    1.09866                  
  B7                    1.09762                  
  B8                    1.49761                  
  B9                    1.34427                  
  B10                   1.09599                  
  B11                   1.10041                  
  B12                   1.09623                  
  B13                   1.49761                  
  B14                   1.10041                  
  B15                   1.34427                  
  B16                   1.09599                  
  B17                   1.09623                  
  B18                   1.40217                  
  B19                   1.09866                  
  A1                  120.85705                  
  A2                  121.35373                  
  A3                  117.78922                  
  A4                  119.76456                  
  A5                  119.62884                  
  A6                  119.76456                  
  A7                  119.17162                  
  A8                  126.59341                  
  A9                  122.64703                  
  A10                 114.43382                  
  A11                 121.22829                  
  A12                 123.03917                  
  A13                 114.43382                  
  A14                 126.59341                  
  A15                 122.64703                  
  A16                 121.22829                  
  A17                 120.85705                  
  A18                 119.62884                  
  D1                    0.                       
  D2                    0.                       
  D3                  180.                       
  D4                  180.                       
  D5                  180.                       
  D6                  180.                       
  D7                  180.                       
  D8                    0.                       
  D9                    0.                       
  D10                 180.                       
  D11                 180.                       
  D12                 180.                       
  D13                   0.                       
  D14                   0.                       
  D15                 180.                       
  D16                   0.                       
  D17                 180.                       
 
 NAtoms=     20 NQM=       20 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          12           1           1           1          12          12
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000
 NucSpn=           0           0           0           0           0           1           1           1           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1          12           1          12           1           1          12           1
 AtmWgt=   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250
 NucSpn=           1           1           1           0           1           0           1           1           0           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000
 Leave Link  101 at Mon Sep  1 17:06:16 2014, MaxMem=   131072000 cpu:         0.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                       ----------------------------
                       !    Initial Parameters    !
                       ! (Angstroms and Degrees)  !
 ----------------------                            ----------------------
 !      Name          Value   Derivative information (Atomic Units)     !
 ------------------------------------------------------------------------
 !       B1          1.4212   calculate D2E/DX2 analytically            !
 !       B2          1.4022   calculate D2E/DX2 analytically            !
 !       B3          1.4224   calculate D2E/DX2 analytically            !
 !       B4          1.4212   calculate D2E/DX2 analytically            !
 !       B5          1.0976   calculate D2E/DX2 analytically            !
 !       B6          1.0987   calculate D2E/DX2 analytically            !
 !       B7          1.0976   calculate D2E/DX2 analytically            !
 !       B8          1.4976   calculate D2E/DX2 analytically            !
 !       B9          1.3443   calculate D2E/DX2 analytically            !
 !       B10         1.096    calculate D2E/DX2 analytically            !
 !       B11         1.1004   calculate D2E/DX2 analytically            !
 !       B12         1.0962   calculate D2E/DX2 analytically            !
 !       B13         1.4976   calculate D2E/DX2 analytically            !
 !       B14         1.1004   calculate D2E/DX2 analytically            !
 !       B15         1.3443   calculate D2E/DX2 analytically            !
 !       B16         1.096    calculate D2E/DX2 analytically            !
 !       B17         1.0962   calculate D2E/DX2 analytically            !
 !       B18         1.4022   calculate D2E/DX2 analytically            !
 !       B19         1.0987   calculate D2E/DX2 analytically            !
 !       A1        120.857    calculate D2E/DX2 analytically            !
 !       A2        121.3537   calculate D2E/DX2 analytically            !
 !       A3        117.7892   calculate D2E/DX2 analytically            !
 !       A4        119.7646   calculate D2E/DX2 analytically            !
 !       A5        119.6288   calculate D2E/DX2 analytically            !
 !       A6        119.7646   calculate D2E/DX2 analytically            !
 !       A7        119.1716   calculate D2E/DX2 analytically            !
 !       A8        126.5934   calculate D2E/DX2 analytically            !
 !       A9        122.647    calculate D2E/DX2 analytically            !
 !       A10       114.4338   calculate D2E/DX2 analytically            !
 !       A11       121.2283   calculate D2E/DX2 analytically            !
 !       A12       123.0392   calculate D2E/DX2 analytically            !
 !       A13       114.4338   calculate D2E/DX2 analytically            !
 !       A14       126.5934   calculate D2E/DX2 analytically            !
 !       A15       122.647    calculate D2E/DX2 analytically            !
 !       A16       121.2283   calculate D2E/DX2 analytically            !
 !       A17       120.857    calculate D2E/DX2 analytically            !
 !       A18       119.6288   calculate D2E/DX2 analytically            !
 !       D1          0.0      calculate D2E/DX2 analytically            !
 !       D2          0.0      calculate D2E/DX2 analytically            !
 !       D3        180.0      calculate D2E/DX2 analytically            !
 !       D4        180.0      calculate D2E/DX2 analytically            !
 !       D5        180.0      calculate D2E/DX2 analytically            !
 !       D6        180.0      calculate D2E/DX2 analytically            !
 !       D7        180.0      calculate D2E/DX2 analytically            !
 !       D8          0.0      calculate D2E/DX2 analytically            !
 !       D9          0.0      calculate D2E/DX2 analytically            !
 !       D10       180.0      calculate D2E/DX2 analytically            !
 !       D11       180.0      calculate D2E/DX2 analytically            !
 !       D12       180.0      calculate D2E/DX2 analytically            !
 !       D13         0.0      calculate D2E/DX2 analytically            !
 !       D14         0.0      calculate D2E/DX2 analytically            !
 !       D15       180.0      calculate D2E/DX2 analytically            !
 !       D16         0.0      calculate D2E/DX2 analytically            !
 !       D17       180.0      calculate D2E/DX2 analytically            !
 ------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:06:16 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          6           0        0.000000    0.000000    1.421154
      3          6           0        1.203695    0.000000    2.140325
      4          6           0        2.462090    0.000000    1.477152
      5          6           0        2.462090    0.000000    0.055998
      6          1           0       -0.952813    0.000000    1.966053
      7          1           0        1.180146    0.000000    3.238735
      8          1           0        3.414904    0.000000   -0.488901
      9          6           0        3.717531    0.000000    2.293665
     10          6           0        4.977755    0.000000    1.825807
     11          1           0        5.210853    0.000000    0.754892
     12          1           0        3.552880    0.000000    3.381684
     13          1           0        5.836811    0.000000    2.506791
     14          6           0       -1.255441    0.000000   -0.816513
     15          1           0       -1.090790    0.000000   -1.904532
     16          6           0       -2.515665    0.000000   -0.348656
     17          1           0       -2.748763    0.000000    0.722260
     18          1           0       -3.374721    0.000000   -1.029640
     19          6           0        1.258395    0.000000   -0.663174
     20          1           0        1.281944    0.000000   -1.761584
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421154   0.000000
     3  C    2.455580   1.402173   0.000000
     4  C    2.871213   2.462727   1.422448   0.000000
     5  C    2.462727   2.815233   2.434744   1.421154   0.000000
     6  H    2.184769   1.097619   2.163539   3.449723   3.912784
     7  H    3.447049   2.167106   1.098662   2.178660   3.431209
     8  H    3.449723   3.912784   3.435444   2.184769   1.097619
     9  C    4.368173   3.818548   2.518508   1.497607   2.565791
    10  C    5.302039   4.994176   3.787143   2.539711   3.075841
    11  H    5.265250   5.253275   4.239899   2.842069   2.836221
    12  H    4.904971   4.057910   2.656998   2.194781   3.500001
    13  H    6.352351   5.936916   4.647587   3.528300   4.170747
    14  C    1.497607   2.565791   3.845809   4.368173   3.818548
    15  H    2.194781   3.500001   4.650326   4.904971   4.057910
    16  C    2.539711   3.075841   4.475340   5.302039   4.994176
    17  H    2.842069   2.836221   4.199147   5.265250   5.253275
    18  H    3.528300   4.170747   5.568714   6.352351   5.936916
    19  C    1.422448   2.434744   2.804033   2.455580   1.402173
    20  H    2.178660   3.431209   3.902693   3.447049   2.167106
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483795   0.000000
     8  H    5.010364   4.346195   0.000000
     9  C    4.681821   2.707671   2.798974   0.000000
    10  C    5.932227   4.051938   2.792916   1.344268   0.000000
    11  H    6.281536   4.734562   2.184595   2.144256   1.095990
    12  H    4.722847   2.377036   3.873043   1.100407   2.109744
    13  H    6.811123   4.713839   3.852247   2.129970   1.096228
    14  C    2.798974   4.730446   4.681821   5.865463   6.770125
    15  H    3.873043   5.622308   4.722847   6.383166   7.123389
    16  C    2.792916   5.150572   5.932227   6.770125   7.802541
    17  H    2.184595   4.665723   6.281536   6.654493   7.804928
    18  H    3.852247   6.242262   6.811123   7.832266   8.827086
    19  C    3.435444   3.902693   2.163539   3.845809   4.475340
    20  H    4.346195   5.001355   2.483795   4.730446   5.150572
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106270   0.000000
    13  H    1.860369   2.445768   0.000000
    14  C    6.654493   6.383166   7.832266   0.000000
    15  H    6.839828   7.036174   8.212882   1.100407   0.000000
    16  C    7.804928   7.123389   8.827086   1.344268   2.109744
    17  H    7.959684   6.839828   8.769073   2.144256   3.106270
    18  H    8.769073   8.212882   9.867050   2.129970   2.445768
    19  C    4.199147   4.650326   5.568714   2.518508   2.656998
    20  H    4.665723   5.622308   6.242262   2.707671   2.377036
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095990   0.000000
    18  H    1.096228   1.860369   0.000000
    19  C    3.787143   4.239899   4.647587   0.000000
    20  H    4.051938   4.734562   4.713839   1.098662   0.000000
 Stoichiometry    C10H10
 Framework group  C2H[SGH(C10H10)]
 Deg. of freedom    19
 Full point group                 C2H     NOp   4
 Largest Abelian subgroup         C2H     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.269481   -1.410087    0.000000
      2          6           0       -1.064752   -0.920700    0.000000
      3          6           0       -1.325434    0.457029    0.000000
      4          6           0       -0.269481    1.410087    0.000000
      5          6           0        1.064752    0.920700    0.000000
      6          1           0       -1.904434   -1.627596    0.000000
      7          1           0       -2.364772    0.813167    0.000000
      8          1           0        1.904434    1.627596    0.000000
      9          6           0       -0.603732    2.869917    0.000000
     10          6           0        0.269481    3.891952    0.000000
     11          1           0        1.355166    3.742014    0.000000
     12          1           0       -1.681904    3.090005    0.000000
     13          1           0       -0.074029    4.932969    0.000000
     14          6           0        0.603732   -2.869917    0.000000
     15          1           0        1.681904   -3.090005    0.000000
     16          6           0       -0.269481   -3.891952    0.000000
     17          1           0       -1.355166   -3.742014    0.000000
     18          1           0        0.074029   -4.932969    0.000000
     19          6           0        1.325434   -0.457029    0.000000
     20          1           0        2.364772   -0.813167    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.6264911      0.6849396      0.5966127
 Leave Link  202 at Mon Sep  1 17:06:16 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l301.exe)
 Standard basis: STO-3G (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are    25 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of BG  symmetry.
 There are     5 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    25 symmetry adapted cartesian basis functions of BU  symmetry.
 There are    25 symmetry adapted basis functions of AG  symmetry.
 There are     5 symmetry adapted basis functions of BG  symmetry.
 There are     5 symmetry adapted basis functions of AU  symmetry.
 There are    25 symmetry adapted basis functions of BU  symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.8993291313 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   20 NActive=   20 NUniq=   10 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Mon Sep  1 17:06:16 2014, MaxMem=   131072000 cpu:         0.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    25     5     5    25
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    25     5     5    25
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           0 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=    59    59    59    59    59 MxSgAt=    20 MxSgA2=    20.
 Leave Link  302 at Mon Sep  1 17:06:17 2014, MaxMem=   131072000 cpu:         0.4
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:06:17 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -382.206445879913    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess orbital symmetries:
       Occupied  (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
                 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
                 (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG)
                 (AG) (BG) (AU) (BG) (BG)
       Virtual   (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
                 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
                 (AG) (AG) (BU) (AG) (BU)
 The electronic state of the initial guess is 1-AG.
 Leave Link  401 at Mon Sep  1 17:06:17 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l502.exe)
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2592849.
 IVT=       30362 IEndB=       30362 NGot=   131072000 MDV=   130530974
 LenX=   130530974 LenY=   130526933
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=   1830 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.254797417493    
 DIIS: error= 1.76D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.254797417493     IErMin= 1 ErrMin= 1.76D-02
 ErrMax= 1.76D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-02 BMatP= 3.88D-02
 IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 GapD=    0.191 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=7.78D-03 MaxDP=9.46D-02              OVMax= 3.59D-02

 Cycle   2  Pass 0  IDiag  1:
 E= -382.283509080830     Delta-E=       -0.028711663337 Rises=F Damp=T
 DIIS: error= 5.40D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.283509080830     IErMin= 2 ErrMin= 5.40D-03
 ErrMax= 5.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-03 BMatP= 3.88D-02
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.40D-02
 Coeff-Com: -0.208D+00 0.121D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.197D+00 0.120D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.10D-03 MaxDP=3.89D-02 DE=-2.87D-02 OVMax= 5.09D-02

 Cycle   3  Pass 0  IDiag  1:
 E= -382.303664032204     Delta-E=       -0.020154951374 Rises=F Damp=F
 DIIS: error= 8.90D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.303664032204     IErMin= 2 ErrMin= 5.40D-03
 ErrMax= 8.90D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 3.08D-03
 IDIUse=3 WtCom= 9.59D-02 WtEn= 9.04D-01
 Coeff-Com: -0.172D+00 0.737D+00 0.435D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.165D-01 0.707D-01 0.946D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.26D-03 MaxDP=7.99D-02 DE=-2.02D-02 OVMax= 6.31D-02

 Cycle   4  Pass 0  IDiag  1:
 E= -382.294753550760     Delta-E=        0.008910481444 Rises=F Damp=F
 DIIS: error= 1.57D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -382.303664032204     IErMin= 2 ErrMin= 5.40D-03
 ErrMax= 1.57D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 3.08D-03
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.000D+00 0.702D+00 0.298D+00
 Coeff:      0.000D+00 0.000D+00 0.702D+00 0.298D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.64D-03 MaxDP=4.05D-02 DE= 8.91D-03 OVMax= 3.09D-02

 Cycle   5  Pass 0  IDiag  1:
 E= -382.307673296419     Delta-E=       -0.012919745659 Rises=F Damp=F
 DIIS: error= 3.17D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.307673296419     IErMin= 5 ErrMin= 3.17D-03
 ErrMax= 3.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-04 BMatP= 3.08D-03
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02
 Coeff-Com:  0.893D-02-0.190D-01 0.331D+00 0.744D-01 0.605D+00
 Coeff-En:   0.000D+00 0.000D+00 0.132D+00 0.000D+00 0.868D+00
 Coeff:      0.865D-02-0.184D-01 0.324D+00 0.720D-01 0.614D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.37D-04 MaxDP=1.03D-02 DE=-1.29D-02 OVMax= 7.83D-03

 Cycle   6  Pass 0  IDiag  1:
 E= -382.308246913790     Delta-E=       -0.000573617371 Rises=F Damp=F
 DIIS: error= 9.61D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308246913790     IErMin= 6 ErrMin= 9.61D-05
 ErrMax= 9.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 4.51D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-02-0.450D-02 0.784D-01 0.146D-01 0.177D+00 0.732D+00
 Coeff:      0.195D-02-0.450D-02 0.784D-01 0.146D-01 0.177D+00 0.732D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=2.34D-04 DE=-5.74D-04 OVMax= 1.66D-04

 Cycle   7  Pass 0  IDiag  1:
 E= -382.308247353122     Delta-E=       -0.000000439332 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.308247353122     IErMin= 7 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-09 BMatP= 3.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-03 0.122D-03-0.183D-02-0.154D-02 0.998D-02 0.299D+00
 Coeff-Com:  0.694D+00
 Coeff:     -0.112D-03 0.122D-03-0.183D-02-0.154D-02 0.998D-02 0.299D+00
 Coeff:      0.694D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.26D-06 MaxDP=2.24D-05 DE=-4.39D-07 OVMax= 1.46D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   8  Pass 1  IDiag  1:
 E= -382.308266578129     Delta-E=       -0.000019225007 Rises=F Damp=F
 DIIS: error= 4.67D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308266578129     IErMin= 1 ErrMin= 4.67D-06
 ErrMax= 4.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-10 BMatP= 8.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.26D-06 MaxDP=2.24D-05 DE=-1.92D-05 OVMax= 2.77D-07

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308266579252     Delta-E=       -0.000000001123 Rises=F Damp=F
 DIIS: error= 2.52D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308266579252     IErMin= 2 ErrMin= 2.52D-06
 ErrMax= 2.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 8.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D+00 0.662D+00
 Coeff:      0.338D+00 0.662D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.90D-07 MaxDP=9.09D-06 DE=-1.12D-09 OVMax= 7.38D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -382.308266579503     Delta-E=       -0.000000000250 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308266579503     IErMin= 3 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 3.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-02 0.385D+00 0.613D+00
 Coeff:      0.206D-02 0.385D+00 0.613D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.56D-07 MaxDP=5.40D-06 DE=-2.50D-10 OVMax= 4.25D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -382.308266579655     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 4.60D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308266579655     IErMin= 4 ErrMin= 4.60D-07
 ErrMax= 4.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-12 BMatP= 1.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-01 0.210D+00 0.367D+00 0.435D+00
 Coeff:     -0.117D-01 0.210D+00 0.367D+00 0.435D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=7.10D-08 MaxDP=1.59D-06 DE=-1.52D-10 OVMax= 1.43D-06

 Cycle  12  Pass 1  IDiag  1:
 E= -382.308266579667     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 8.18D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308266579667     IErMin= 5 ErrMin= 8.18D-08
 ErrMax= 8.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-13 BMatP= 9.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-02 0.490D-01 0.849D-01 0.191D+00 0.680D+00
 Coeff:     -0.437D-02 0.490D-01 0.849D-01 0.191D+00 0.680D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=2.34D-07 DE=-1.19D-11 OVMax= 7.88D-08

 Cycle  13  Pass 1  IDiag  1:
 E= -382.308266579665     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.71D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.308266579667     IErMin= 6 ErrMin= 1.71D-08
 ErrMax= 1.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-14 BMatP= 2.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.976D-03 0.481D-02 0.568D-02 0.510D-01 0.305D+00 0.634D+00
 Coeff:     -0.976D-03 0.481D-02 0.568D-02 0.510D-01 0.305D+00 0.634D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.57D-09 MaxDP=4.19D-08 DE= 2.16D-12 OVMax= 1.77D-08

 SCF Done:  E(RB3LYP) =  -382.308266580     A.U. after   13 cycles
            NFock= 13  Conv=0.36D-08     -V/T= 2.0172
 KE= 3.758473468347D+02 PE=-1.776414686961D+03 EE= 5.723597444150D+02
 Leave Link  502 at Mon Sep  1 17:06:21 2014, MaxMem=   131072000 cpu:         3.7
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    60
 NBasis=    60 NAE=    35 NBE=    35 NFC=     0 NFV=     0
 NROrb=     60 NOA=    35 NOB=    35 NVA=    25 NVB=    25
 Leave Link  801 at Mon Sep  1 17:06:21 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Using symmetry in CPHF.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     131071776 using IRadAn=       2.
 Generate precomputed XC quadrature information.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2566275.
 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=   1830 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
          Solving linear equations simultaneously, MaxMat=       0.
          There are     3 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=     3.
      3 vectors produced by pass  0 Test12= 2.92D-14 3.33D-08 XBig12= 2.20D+02 1.32D+01.
 AX will form     3 AO Fock derivatives at one time.
      3 vectors produced by pass  1 Test12= 2.92D-14 3.33D-08 XBig12= 4.05D+01 2.36D+00.
      3 vectors produced by pass  2 Test12= 2.92D-14 3.33D-08 XBig12= 2.40D+00 7.16D-01.
      3 vectors produced by pass  3 Test12= 2.92D-14 3.33D-08 XBig12= 4.37D-01 2.53D-01.
      3 vectors produced by pass  4 Test12= 2.92D-14 3.33D-08 XBig12= 1.49D-02 5.27D-02.
      3 vectors produced by pass  5 Test12= 2.92D-14 3.33D-08 XBig12= 3.24D-03 1.73D-02.
      3 vectors produced by pass  6 Test12= 2.92D-14 3.33D-08 XBig12= 2.98D-05 1.32D-03.
      2 vectors produced by pass  7 Test12= 2.92D-14 3.33D-08 XBig12= 1.30D-07 7.39D-05.
      2 vectors produced by pass  8 Test12= 2.92D-14 3.33D-08 XBig12= 5.94D-10 5.97D-06.
      2 vectors produced by pass  9 Test12= 2.92D-14 3.33D-08 XBig12= 1.06D-12 2.50D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension    27 with     3 vectors.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Sep  1 17:06:23 2014, MaxMem=   131072000 cpu:         2.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1101.exe)
 Using compressed storage, NAtomX=    20.
 Will process     21 centers per pass.
 Leave Link 1101 at Mon Sep  1 17:06:24 2014, MaxMem=   131072000 cpu:         0.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Sep  1 17:06:24 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    20.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     131071736.
 G2DrvN: will do    21 centers at a time, making    1 passes.
 PxScal for G2LodP:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=     4 NTT=    1830 ScalPx= 3.58D+00
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 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=    3107 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    4 NMtDS0=    3 NMtDT0=    0
 Petite list used in FoFCou.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Sep  1 17:06:37 2014, MaxMem=   131072000 cpu:        12.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1002.exe)
 Minotr:  Closed shell wavefunction.
          IDoAtm=11111111111111111111
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Using symmetry in CPHF.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     131071736 using IRadAn=       2.
 Generate precomputed XC quadrature information.
 Keep R1 ints in memory in symmetry-blocked form, NReq=2566738.
 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=   1830 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
          Solving linear equations simultaneously, MaxMat=       0.
          There are    33 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=    33.
 Will reuse    3 saved solutions.
     30 vectors produced by pass  0 Test12= 2.65D-15 3.03D-09 XBig12= 1.10D-01 2.09D-01.
 AX will form    30 AO Fock derivatives at one time.
     30 vectors produced by pass  1 Test12= 2.65D-15 3.03D-09 XBig12= 1.97D-02 5.31D-02.
     30 vectors produced by pass  2 Test12= 2.65D-15 3.03D-09 XBig12= 3.30D-04 5.25D-03.
     30 vectors produced by pass  3 Test12= 2.65D-15 3.03D-09 XBig12= 1.46D-06 2.03D-04.
     30 vectors produced by pass  4 Test12= 2.65D-15 3.03D-09 XBig12= 2.48D-09 1.04D-05.
     16 vectors produced by pass  5 Test12= 2.65D-15 3.03D-09 XBig12= 1.41D-12 1.66D-07.
      2 vectors produced by pass  6 Test12= 2.65D-15 3.03D-09 XBig12= 5.00D-16 3.47D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.67D-16
 Solved reduced A of dimension   168 with    33 vectors.
 FullF1:  Do perturbations    1 to    33.
 Isotropic polarizability for W=    0.000000       74.20 Bohr**3.
 FullF1:  Do perturbations    1 to     6.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Sep  1 17:06:54 2014, MaxMem=   131072000 cpu:        16.4
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
                 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
                 (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
                 (AG) (BG) (AU) (BG) (BG)
       Virtual   (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
                 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
                 (AG) (AG) (BU) (AG) (BU)
 The electronic state is 1-AG.
 Alpha  occ. eigenvalues --  -10.02021 -10.02016 -10.00812 -10.00811 -10.00679
 Alpha  occ. eigenvalues --  -10.00678 -10.00605 -10.00591  -9.99233  -9.99233
 Alpha  occ. eigenvalues --   -0.80951  -0.75399  -0.71797  -0.69978  -0.66751
 Alpha  occ. eigenvalues --   -0.58869  -0.55892  -0.53167  -0.51017  -0.45744
 Alpha  occ. eigenvalues --   -0.43936  -0.41060  -0.39796  -0.39607  -0.37397
 Alpha  occ. eigenvalues --   -0.35115  -0.34729  -0.32451  -0.31125  -0.29278
 Alpha  occ. eigenvalues --   -0.28746  -0.26355  -0.21245  -0.19505  -0.15308
 Alpha virt. eigenvalues --    0.03742   0.09036   0.11061   0.18220   0.27253
 Alpha virt. eigenvalues --    0.33223   0.34073   0.37936   0.38145   0.41097
 Alpha virt. eigenvalues --    0.41195   0.42676   0.43964   0.45276   0.47826
 Alpha virt. eigenvalues --    0.52624   0.54582   0.57601   0.59944   0.62498
 Alpha virt. eigenvalues --    0.63971   0.68279   0.71724   0.77956   0.79458
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.778705   0.488325  -0.027150  -0.009776  -0.026980  -0.024562
     2  C    0.488325   4.810689   0.508956  -0.026980  -0.010504   0.387880
     3  C   -0.027150   0.508956   4.815060   0.488800  -0.030712  -0.025274
     4  C   -0.009776  -0.026980   0.488800   4.778705   0.488325   0.001331
     5  C   -0.026980  -0.010504  -0.030712   0.488325   4.810689   0.000032
     6  H   -0.024562   0.387880  -0.025274   0.001331   0.000032   0.586985
     7  H    0.001335  -0.025206   0.387925  -0.025305   0.001342  -0.003825
     8  H    0.001331   0.000032   0.001346  -0.024562   0.387880   0.000002
     9  C    0.000016   0.000818  -0.028765   0.411855  -0.024071  -0.000015
    10  C    0.000000  -0.000007   0.000680  -0.023794  -0.003969   0.000000
    11  H    0.000000   0.000000   0.000013  -0.003533  -0.000563   0.000000
    12  H   -0.000001   0.000022  -0.003962  -0.026070   0.001086  -0.000002
    13  H    0.000000   0.000000  -0.000016   0.001320   0.000018   0.000000
    14  C    0.411855  -0.024071   0.000749   0.000016   0.000818  -0.003040
    15  H   -0.026070   0.001086  -0.000017  -0.000001   0.000022   0.000019
    16  C   -0.023794  -0.003969   0.000015   0.000000  -0.000007  -0.000607
    17  H   -0.003533  -0.000563  -0.000012   0.000000   0.000000   0.000563
    18  H    0.001320   0.000018   0.000000   0.000000   0.000000  -0.000017
    19  C    0.488800  -0.030712  -0.011068  -0.027150   0.508956   0.001346
    20  H   -0.025305   0.001342   0.000039   0.001335  -0.025206  -0.000034
               7          8          9         10         11         12
     1  C    0.001335   0.001331   0.000016   0.000000   0.000000  -0.000001
     2  C   -0.025206   0.000032   0.000818  -0.000007   0.000000   0.000022
     3  C    0.387925   0.001346  -0.028765   0.000680   0.000013  -0.003962
     4  C   -0.025305  -0.024562   0.411855  -0.023794  -0.003533  -0.026070
     5  C    0.001342   0.387880  -0.024071  -0.003969  -0.000563   0.001086
     6  H   -0.003825   0.000002  -0.000015   0.000000   0.000000  -0.000002
     7  H    0.588889  -0.000034  -0.003903   0.000029   0.000001   0.001033
     8  H   -0.000034   0.586985  -0.003040  -0.000607   0.000563   0.000019
     9  C   -0.003903  -0.003040   4.798257   0.586096  -0.023816   0.386255
    10  C    0.000029  -0.000607   0.586096   4.849815   0.385952  -0.027659
    11  H    0.000001   0.000563  -0.023816   0.385952   0.586746   0.002044
    12  H    0.001033   0.000019   0.386255  -0.027659   0.002044   0.595454
    13  H   -0.000002  -0.000017  -0.024045   0.388265  -0.023727  -0.005090
    14  C   -0.000014  -0.000015   0.000000   0.000000   0.000000   0.000000
    15  H    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000039  -0.025274   0.000749   0.000015  -0.000012  -0.000017
    20  H    0.000002  -0.003825  -0.000014   0.000000   0.000002   0.000000
              13         14         15         16         17         18
     1  C    0.000000   0.411855  -0.026070  -0.023794  -0.003533   0.001320
     2  C    0.000000  -0.024071   0.001086  -0.003969  -0.000563   0.000018
     3  C   -0.000016   0.000749  -0.000017   0.000015  -0.000012   0.000000
     4  C    0.001320   0.000016  -0.000001   0.000000   0.000000   0.000000
     5  C    0.000018   0.000818   0.000022  -0.000007   0.000000   0.000000
     6  H    0.000000  -0.003040   0.000019  -0.000607   0.000563  -0.000017
     7  H   -0.000002  -0.000014   0.000000   0.000000   0.000002   0.000000
     8  H   -0.000017  -0.000015  -0.000002   0.000000   0.000000   0.000000
     9  C   -0.024045   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.388265   0.000000   0.000000   0.000000   0.000000   0.000000
    11  H   -0.023727   0.000000   0.000000   0.000000   0.000000   0.000000
    12  H   -0.005090   0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.583948   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   4.798257   0.386255   0.586096  -0.023816  -0.024045
    15  H    0.000000   0.386255   0.595454  -0.027659   0.002044  -0.005090
    16  C    0.000000   0.586096  -0.027659   4.849815   0.385952   0.388265
    17  H    0.000000  -0.023816   0.002044   0.385952   0.586746  -0.023727
    18  H    0.000000  -0.024045  -0.005090   0.388265  -0.023727   0.583948
    19  C    0.000000  -0.028765  -0.003962   0.000680   0.000013  -0.000016
    20  H    0.000000  -0.003903   0.001033   0.000029   0.000001  -0.000002
              19         20
     1  C    0.488800  -0.025305
     2  C   -0.030712   0.001342
     3  C   -0.011068   0.000039
     4  C   -0.027150   0.001335
     5  C    0.508956  -0.025206
     6  H    0.001346  -0.000034
     7  H    0.000039   0.000002
     8  H   -0.025274  -0.003825
     9  C    0.000749  -0.000014
    10  C    0.000015   0.000000
    11  H   -0.000012   0.000002
    12  H   -0.000017   0.000000
    13  H    0.000000   0.000000
    14  C   -0.028765  -0.003903
    15  H   -0.003962   0.001033
    16  C    0.000680   0.000029
    17  H    0.000013   0.000001
    18  H   -0.000016  -0.000002
    19  C    4.815060   0.387925
    20  H    0.387925   0.588889
 Mulliken charges:
               1
     1  C   -0.004513
     2  C   -0.077155
     3  C   -0.076609
     4  C   -0.004513
     5  C   -0.077155
     6  H    0.079219
     7  H    0.077691
     8  H    0.079219
     9  C   -0.076378
    10  C   -0.154816
    11  H    0.076330
    12  H    0.076886
    13  H    0.079346
    14  C   -0.076378
    15  H    0.076886
    16  C   -0.154816
    17  H    0.076330
    18  H    0.079346
    19  C   -0.076609
    20  H    0.077691
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.004513
     2  C    0.002063
     3  C    0.001082
     4  C   -0.004513
     5  C    0.002063
     9  C    0.000508
    10  C    0.000860
    14  C    0.000508
    16  C    0.000860
    19  C    0.001082
 APT charges:
               1
     1  C    0.021502
     2  C   -0.079686
     3  C   -0.083002
     4  C    0.021502
     5  C   -0.079686
     6  H    0.058835
     7  H    0.057849
     8  H    0.058835
     9  C    0.038356
    10  C   -0.167047
    11  H    0.050754
    12  H    0.023536
    13  H    0.078905
    14  C    0.038356
    15  H    0.023536
    16  C   -0.167047
    17  H    0.050754
    18  H    0.078905
    19  C   -0.083002
    20  H    0.057849
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.021502
     2  C   -0.020852
     3  C   -0.025154
     4  C    0.021502
     5  C   -0.020852
     9  C    0.061891
    10  C   -0.037388
    14  C    0.061891
    16  C   -0.037388
    19  C   -0.025154
 Electronic spatial extent (au):  <R**2>=           1861.7257
 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=            -50.2216   YY=            -50.7167   ZZ=            -58.6254
   XY=             -0.0592   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.9663   YY=              2.4712   ZZ=             -5.4375
   XY=             -0.0592   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=           -330.0945 YYYY=          -1861.9931 ZZZZ=            -47.6115 XXXY=             13.8194
 XXXZ=              0.0000 YYYX=              8.0841 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=           -367.7212 XXZZ=            -72.2590 YYZZ=           -367.5321
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              5.8264
 N-N= 4.458993291313D+02 E-N=-1.776414687597D+03  KE= 3.758473468347D+02
 Symmetry AG   KE= 1.814054756622D+02
 Symmetry BG   KE= 7.823291432212D+00
 Symmetry AU   KE= 4.696947504304D+00
 Symmetry BU   KE= 1.819216322359D+02
  Exact polarizability:  68.238   6.778 143.010   0.000   0.000  11.343
 Approx polarizability: 124.068  22.165 223.847   0.000   0.000  13.774
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Sep  1 17:06:54 2014, MaxMem=   131072000 cpu:         0.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:06:54 2014, MaxMem=   131072000 cpu:         0.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Sep  1 17:06:54 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 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=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:07:05 2014, MaxMem=   131072000 cpu:         9.6
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.46549439D-14-6.16173779D-14 3.78836682D-33
 Polarizability= 6.82381530D+01 6.77760228D+00 1.43009891D+02
                 8.21008815D-18 1.33545299D-17 1.13434632D+01
 HyperPolar    =-6.84001004D-09 8.53347574D-10-1.72666310D-08
                -3.62209251D-08 4.04197450D-11 1.18998490D-10
                -2.35828403D-09-2.14548137D-10 1.29674737D-10
                 9.16691192D-12
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.0603   -4.5985   -0.0008   -0.0007   -0.0005    3.9428
 Low frequencies ---   52.7880   83.9565  148.1570
 Diagonal vibrational polarizability:
        0.2938686       1.4988089       3.7213215
 Diagonal vibrational hyperpolarizability:
        0.0000000       0.0000000       0.0000000
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     AU                     BG                     AU
 Frequencies --     52.7880                83.9368               148.1570
 Red. masses --      3.2050                 2.4755                 2.0858
 Frc consts  --      0.0053                 0.0103                 0.0270
 IR Inten    --      0.0323                 0.0000                 0.3826
 Raman Activ --      0.0000                 2.6866                 0.0000
 Depolar (P) --      0.0000                 0.7500                 0.0000
 Depolar (U) --      0.0000                 0.8571                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.08     0.00   0.00  -0.08     0.00   0.00  -0.03
     2   6     0.00   0.00   0.10     0.00   0.00  -0.13     0.00   0.00  -0.09
     3   6     0.00   0.00   0.10     0.00   0.00  -0.04     0.00   0.00  -0.08
     4   6     0.00   0.00   0.08     0.00   0.00   0.08     0.00   0.00  -0.03
     5   6     0.00   0.00   0.10     0.00   0.00   0.13     0.00   0.00  -0.09
     6   1     0.00   0.00   0.10     0.00   0.00  -0.25     0.00   0.00  -0.08
     7   1     0.00   0.00   0.11     0.00   0.00  -0.08     0.00   0.00  -0.06
     8   1     0.00   0.00   0.10     0.00   0.00   0.25     0.00   0.00  -0.08
     9   6     0.00   0.00   0.02     0.00   0.00   0.14     0.00   0.00   0.18
    10   6     0.00   0.00  -0.27     0.00   0.00  -0.15     0.00   0.00   0.00
    11   1     0.00   0.00  -0.49     0.00   0.00  -0.45     0.00   0.00  -0.36
    12   1     0.00   0.00   0.21     0.00   0.00   0.40     0.00   0.00   0.52
    13   1     0.00   0.00  -0.31     0.00   0.00  -0.10     0.00   0.00   0.21
    14   6     0.00   0.00   0.02     0.00   0.00  -0.14     0.00   0.00   0.18
    15   1     0.00   0.00   0.21     0.00   0.00  -0.40     0.00   0.00   0.52
    16   6     0.00   0.00  -0.27     0.00   0.00   0.15     0.00   0.00   0.00
    17   1     0.00   0.00  -0.49     0.00   0.00   0.45     0.00   0.00  -0.36
    18   1     0.00   0.00  -0.31     0.00   0.00   0.10     0.00   0.00   0.21
    19   6     0.00   0.00   0.10     0.00   0.00   0.04     0.00   0.00  -0.08
    20   1     0.00   0.00   0.11     0.00   0.00   0.08     0.00   0.00  -0.06
                      4                      5                      6
                     BU                     AG                     BG
 Frequencies --    178.6727               262.8396               297.7972
 Red. masses --      3.3792                 3.2173                 2.3515
 Frc consts  --      0.0636                 0.1310                 0.1229
 IR Inten    --      0.2686                 0.0000                 0.0000
 Raman Activ --      0.0000                 7.6260                 1.8570
 Depolar (P) --      0.0000                 0.3932                 0.7500
 Depolar (U) --      0.0000                 0.5645                 0.8571
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10   0.02   0.00    -0.12  -0.05   0.00     0.00   0.00   0.18
     2   6    -0.11   0.01   0.00    -0.08   0.07   0.00     0.00   0.00   0.10
     3   6    -0.11   0.02   0.00     0.06   0.10   0.00     0.00   0.00  -0.12
     4   6    -0.10   0.02   0.00     0.12   0.05   0.00     0.00   0.00  -0.18
     5   6    -0.11   0.01   0.00     0.08  -0.07   0.00     0.00   0.00  -0.10
     6   1    -0.11   0.00   0.00    -0.15   0.14   0.00     0.00   0.00   0.13
     7   1    -0.12   0.02   0.00     0.09   0.19   0.00     0.00   0.00  -0.18
     8   1    -0.11   0.00   0.00     0.15  -0.14   0.00     0.00   0.00  -0.13
     9   6     0.05   0.05   0.00     0.05   0.04   0.00     0.00   0.00   0.05
    10   6     0.23  -0.10   0.00    -0.12   0.20   0.00     0.00   0.00   0.03
    11   1     0.21  -0.29   0.00    -0.09   0.41   0.00     0.00   0.00  -0.32
    12   1     0.09   0.22   0.00     0.03  -0.09   0.00     0.00   0.00   0.40
    13   1     0.43  -0.03   0.00    -0.33   0.13   0.00     0.00   0.00   0.36
    14   6     0.05   0.05   0.00    -0.05  -0.04   0.00     0.00   0.00  -0.05
    15   1     0.09   0.22   0.00    -0.03   0.09   0.00     0.00   0.00  -0.40
    16   6     0.23  -0.10   0.00     0.12  -0.20   0.00     0.00   0.00  -0.03
    17   1     0.21  -0.29   0.00     0.09  -0.41   0.00     0.00   0.00   0.32
    18   1     0.43  -0.03   0.00     0.33  -0.13   0.00     0.00   0.00  -0.36
    19   6    -0.11   0.02   0.00    -0.06  -0.10   0.00     0.00   0.00   0.12
    20   1    -0.12   0.02   0.00    -0.09  -0.19   0.00     0.00   0.00   0.18
                      7                      8                      9
                     AG                     AU                     AU
 Frequencies --    407.3942               424.4503               467.4912
 Red. masses --      4.7928                 3.0389                 2.2572
 Frc consts  --      0.4687                 0.3226                 0.2907
 IR Inten    --      0.0000                 0.1044                 5.7875
 Raman Activ --      1.4649                 0.0000                 0.0000
 Depolar (P) --      0.2030                 0.0000                 0.0000
 Depolar (U) --      0.3375                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.14  -0.13   0.00     0.00   0.00  -0.02     0.00   0.00   0.20
     2   6     0.16  -0.06   0.00     0.00   0.00   0.22     0.00   0.00  -0.06
     3   6     0.00  -0.05   0.00     0.00   0.00  -0.21     0.00   0.00  -0.09
     4   6    -0.14   0.13   0.00     0.00   0.00  -0.02     0.00   0.00   0.20
     5   6    -0.16   0.06   0.00     0.00   0.00   0.22     0.00   0.00  -0.06
     6   1     0.16  -0.07   0.00     0.00   0.00   0.49     0.00   0.00  -0.28
     7   1    -0.08  -0.25   0.00     0.00   0.00  -0.40     0.00   0.00  -0.34
     8   1    -0.16   0.07   0.00     0.00   0.00   0.49     0.00   0.00  -0.28
     9   6     0.00   0.24   0.00     0.00   0.00   0.00     0.00   0.00   0.07
    10   6     0.08   0.20   0.00     0.00   0.00   0.00     0.00   0.00  -0.03
    11   1     0.08   0.15   0.00     0.00   0.00  -0.05     0.00   0.00   0.24
    12   1     0.02   0.36   0.00     0.00   0.00   0.03     0.00   0.00  -0.20
    13   1     0.14   0.22   0.00     0.00   0.00   0.05     0.00   0.00  -0.38
    14   6     0.00  -0.24   0.00     0.00   0.00   0.00     0.00   0.00   0.07
    15   1    -0.02  -0.36   0.00     0.00   0.00   0.03     0.00   0.00  -0.20
    16   6    -0.08  -0.20   0.00     0.00   0.00   0.00     0.00   0.00  -0.03
    17   1    -0.08  -0.15   0.00     0.00   0.00  -0.05     0.00   0.00   0.24
    18   1    -0.14  -0.22   0.00     0.00   0.00   0.05     0.00   0.00  -0.38
    19   6     0.00   0.05   0.00     0.00   0.00  -0.21     0.00   0.00  -0.09
    20   1     0.08   0.25   0.00     0.00   0.00  -0.40     0.00   0.00  -0.34
                     10                     11                     12
                     BU                     AG                     BG
 Frequencies --    485.8774               577.9704               656.1724
 Red. masses --      3.2335                 2.8257                 2.0771
 Frc consts  --      0.4498                 0.5561                 0.5269
 IR Inten    --      1.8992                 0.0000                 0.0000
 Raman Activ --      0.0000                 9.6553                12.5990
 Depolar (P) --      0.0000                 0.3318                 0.7500
 Depolar (U) --      0.0000                 0.4983                 0.8571
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.06   0.00    -0.06  -0.12   0.00     0.00   0.00   0.04
     2   6    -0.07  -0.10   0.00    -0.02   0.02   0.00     0.00   0.00  -0.11
     3   6    -0.07  -0.09   0.00     0.13   0.07   0.00     0.00   0.00   0.12
     4   6    -0.04  -0.06   0.00     0.06   0.12   0.00     0.00   0.00  -0.04
     5   6    -0.07  -0.10   0.00     0.02  -0.02   0.00     0.00   0.00   0.11
     6   1    -0.08  -0.10   0.00    -0.16   0.18   0.00     0.00   0.00  -0.19
     7   1    -0.08  -0.10   0.00     0.14   0.09   0.00     0.00   0.00   0.16
     8   1    -0.08  -0.10   0.00     0.16  -0.18   0.00     0.00   0.00   0.19
     9   6     0.17   0.03   0.00    -0.17   0.09   0.00     0.00   0.00  -0.14
    10   6     0.03   0.19   0.00    -0.02  -0.06   0.00     0.00   0.00   0.02
    11   1     0.07   0.50   0.00    -0.07  -0.43   0.00     0.00   0.00  -0.30
    12   1     0.18   0.06   0.00    -0.18   0.04   0.00     0.00   0.00   0.19
    13   1    -0.26   0.09   0.00     0.32   0.05   0.00     0.00   0.00   0.51
    14   6     0.17   0.03   0.00     0.17  -0.09   0.00     0.00   0.00   0.14
    15   1     0.18   0.06   0.00     0.18  -0.04   0.00     0.00   0.00  -0.19
    16   6     0.03   0.19   0.00     0.02   0.06   0.00     0.00   0.00  -0.02
    17   1     0.07   0.50   0.00     0.07   0.43   0.00     0.00   0.00   0.30
    18   1    -0.26   0.09   0.00    -0.32  -0.05   0.00     0.00   0.00  -0.51
    19   6    -0.07  -0.09   0.00    -0.13  -0.07   0.00     0.00   0.00  -0.12
    20   1    -0.08  -0.10   0.00    -0.14  -0.09   0.00     0.00   0.00  -0.16
                     13                     14                     15
                     AG                     AU                     BU
 Frequencies --    673.2589               706.4108               734.7939
 Red. masses --      6.9116                 1.4914                 3.1874
 Frc consts  --      1.8458                 0.4385                 1.0140
 IR Inten    --      0.0000                 0.4263                 4.3206
 Raman Activ --      7.8174                 0.0000                 0.0000
 Depolar (P) --      0.7051                 0.0000                 0.0000
 Depolar (U) --      0.8270                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11   0.00   0.00     0.00   0.00  -0.09     0.00  -0.02   0.00
     2   6     0.16   0.33   0.00     0.00   0.00  -0.02    -0.03   0.13   0.00
     3   6    -0.24   0.25   0.00     0.00   0.00  -0.02    -0.07   0.13   0.00
     4   6    -0.11   0.00   0.00     0.00   0.00  -0.09     0.00  -0.02   0.00
     5   6    -0.16  -0.33   0.00     0.00   0.00  -0.02    -0.03   0.13   0.00
     6   1     0.22   0.25   0.00     0.00   0.00   0.31    -0.09   0.20   0.00
     7   1    -0.28   0.14   0.00     0.00   0.00   0.31    -0.04   0.22   0.00
     8   1    -0.22  -0.25   0.00     0.00   0.00   0.31    -0.09   0.20   0.00
     9   6    -0.05   0.01   0.00     0.00   0.00   0.12     0.13  -0.18   0.00
    10   6    -0.04  -0.02   0.00     0.00   0.00  -0.02    -0.01  -0.09   0.00
    11   1    -0.05  -0.12   0.00     0.00   0.00   0.25     0.04   0.27   0.00
    12   1    -0.06   0.00   0.00     0.00   0.00  -0.18     0.14  -0.18   0.00
    13   1     0.04   0.00   0.00     0.00   0.00  -0.44    -0.36  -0.21   0.00
    14   6     0.05  -0.01   0.00     0.00   0.00   0.12     0.13  -0.18   0.00
    15   1     0.06   0.00   0.00     0.00   0.00  -0.18     0.14  -0.18   0.00
    16   6     0.04   0.02   0.00     0.00   0.00  -0.02    -0.01  -0.09   0.00
    17   1     0.05   0.12   0.00     0.00   0.00   0.25     0.04   0.27   0.00
    18   1    -0.04   0.00   0.00     0.00   0.00  -0.44    -0.36  -0.21   0.00
    19   6     0.24  -0.25   0.00     0.00   0.00  -0.02    -0.07   0.13   0.00
    20   1     0.28  -0.14   0.00     0.00   0.00   0.31    -0.04   0.22   0.00
                     16                     17                     18
                     BG                     AG                     BG
 Frequencies --    810.1865               862.6788               895.7477
 Red. masses --      3.3381                 4.4468                 1.2562
 Frc consts  --      1.2910                 1.9498                 0.5939
 IR Inten    --      0.0000                 0.0000                 0.0000
 Raman Activ --     12.0304                 8.6728                 5.1904
 Depolar (P) --      0.7500                 0.1695                 0.7500
 Depolar (U) --      0.8571                 0.2898                 0.8571
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.26     0.02  -0.08   0.00     0.00   0.00   0.00
     2   6     0.00   0.00  -0.11     0.25   0.08   0.00     0.00   0.00   0.08
     3   6     0.00   0.00   0.11     0.25   0.00   0.00     0.00   0.00   0.07
     4   6     0.00   0.00  -0.26    -0.02   0.08   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.11    -0.25  -0.08   0.00     0.00   0.00  -0.08
     6   1     0.00   0.00  -0.28     0.15   0.21   0.00     0.00   0.00  -0.50
     7   1     0.00   0.00   0.29     0.19  -0.20   0.00     0.00   0.00  -0.49
     8   1     0.00   0.00   0.28    -0.15  -0.21   0.00     0.00   0.00   0.50
     9   6     0.00   0.00   0.12     0.08  -0.11   0.00     0.00   0.00   0.00
    10   6     0.00   0.00  -0.01     0.00  -0.08   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.21     0.04   0.21   0.00     0.00   0.00   0.01
    12   1     0.00   0.00  -0.16     0.09  -0.11   0.00     0.00   0.00   0.00
    13   1     0.00   0.00  -0.41    -0.31  -0.18   0.00     0.00   0.00  -0.02
    14   6     0.00   0.00  -0.12    -0.08   0.11   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.16    -0.09   0.11   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.01     0.00   0.08   0.00     0.00   0.00   0.00
    17   1     0.00   0.00  -0.21    -0.04  -0.21   0.00     0.00   0.00  -0.01
    18   1     0.00   0.00   0.41     0.31   0.18   0.00     0.00   0.00   0.02
    19   6     0.00   0.00  -0.11    -0.25   0.00   0.00     0.00   0.00  -0.07
    20   1     0.00   0.00  -0.29    -0.19   0.20   0.00     0.00   0.00   0.49
                     19                     20                     21
                     AU                     BG                     AU
 Frequencies --    897.5570               980.2310               980.3383
 Red. masses --      1.6929                 1.3647                 1.3674
 Frc consts  --      0.8035                 0.7726                 0.7743
 IR Inten    --     26.4057                 0.0000                36.1943
 Raman Activ --      0.0000                 2.6481                 0.0000
 Depolar (P) --      0.0000                 0.7500                 0.0000
 Depolar (U) --      0.0000                 0.8571                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.12     0.00   0.00   0.00     0.00   0.00   0.01
     2   6     0.00   0.00  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.12     0.00   0.00   0.00     0.00   0.00   0.01
     5   6     0.00   0.00  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.47     0.00   0.00  -0.01     0.00   0.00   0.02
     7   1     0.00   0.00   0.46     0.00   0.00   0.00     0.00   0.00  -0.01
     8   1     0.00   0.00   0.47     0.00   0.00   0.01     0.00   0.00   0.02
     9   6     0.00   0.00  -0.06     0.00   0.00   0.04     0.00   0.00  -0.04
    10   6     0.00   0.00   0.00     0.00   0.00  -0.12     0.00   0.00   0.12
    11   1     0.00   0.00  -0.07     0.00   0.00   0.50     0.00   0.00  -0.50
    12   1     0.00   0.00   0.04     0.00   0.00  -0.02     0.00   0.00   0.02
    13   1     0.00   0.00   0.19     0.00   0.00   0.49     0.00   0.00  -0.49
    14   6     0.00   0.00  -0.06     0.00   0.00  -0.04     0.00   0.00  -0.04
    15   1     0.00   0.00   0.04     0.00   0.00   0.02     0.00   0.00   0.02
    16   6     0.00   0.00   0.00     0.00   0.00   0.12     0.00   0.00   0.12
    17   1     0.00   0.00  -0.07     0.00   0.00  -0.50     0.00   0.00  -0.50
    18   1     0.00   0.00   0.19     0.00   0.00  -0.49     0.00   0.00  -0.49
    19   6     0.00   0.00  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.46     0.00   0.00   0.00     0.00   0.00  -0.01
                     22                     23                     24
                     BG                     AU                     BU
 Frequencies --   1020.0258              1038.5286              1073.5743
 Red. masses --      1.2577                 1.3322                 2.9253
 Frc consts  --      0.7710                 0.8465                 1.9865
 IR Inten    --      0.0000                 0.0147                 0.5989
 Raman Activ --      5.4023                 0.0000                 0.0000
 Depolar (P) --      0.7500                 0.0000                 0.0000
 Depolar (U) --      0.8571                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.02     0.00   0.00   0.00    -0.02   0.05   0.00
     2   6     0.00   0.00   0.07     0.00   0.00  -0.09    -0.18  -0.06   0.00
     3   6     0.00   0.00  -0.07     0.00   0.00   0.09     0.21   0.00   0.00
     4   6     0.00   0.00   0.02     0.00   0.00   0.00    -0.02   0.05   0.00
     5   6     0.00   0.00  -0.07     0.00   0.00  -0.09    -0.18  -0.06   0.00
     6   1     0.00   0.00  -0.48     0.00   0.00   0.48    -0.41   0.19   0.00
     7   1     0.00   0.00   0.50     0.00   0.00  -0.50     0.31   0.27   0.00
     8   1     0.00   0.00   0.48     0.00   0.00   0.48    -0.41   0.19   0.00
     9   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.03   0.00
    11   1     0.00   0.00  -0.03     0.00   0.00   0.02     0.03   0.11   0.00
    12   1     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.05   0.00
    13   1     0.00   0.00   0.03     0.00   0.00   0.01    -0.13  -0.08   0.00
    14   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    15   1     0.00   0.00   0.02     0.00   0.00   0.00     0.00   0.05   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.03   0.00
    17   1     0.00   0.00   0.03     0.00   0.00   0.02     0.03   0.11   0.00
    18   1     0.00   0.00  -0.03     0.00   0.00   0.01    -0.13  -0.08   0.00
    19   6     0.00   0.00   0.07     0.00   0.00   0.09     0.21   0.00   0.00
    20   1     0.00   0.00  -0.50     0.00   0.00  -0.50     0.31   0.27   0.00
                     25                     26                     27
                     BU                     AU                     BG
 Frequencies --   1100.4000              1105.4115              1105.5654
 Red. masses --      1.4467                 1.0901                 1.0915
 Frc consts  --      1.0321                 0.7848                 0.7860
 IR Inten    --      8.9115                13.3291                 0.0000
 Raman Activ --      0.0000                 0.0000                 1.8567
 Depolar (P) --      0.0000                 0.0000                 0.7500
 Depolar (U) --      0.0000                 0.0000                 0.8571
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.06   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6    -0.06   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.06   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.08   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.02
     7   1    -0.04  -0.22   0.00     0.00   0.00   0.01     0.00   0.00  -0.03
     8   1     0.08   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.02
     9   6    -0.06   0.03   0.00     0.00   0.00  -0.06     0.00   0.00   0.06
    10   6     0.05  -0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.10   0.35   0.00     0.00   0.00   0.33     0.00   0.00  -0.33
    12   1     0.01   0.35   0.00     0.00   0.00   0.58     0.00   0.00  -0.58
    13   1    -0.36  -0.20   0.00     0.00   0.00  -0.24     0.00   0.00   0.24
    14   6    -0.06   0.03   0.00     0.00   0.00  -0.06     0.00   0.00  -0.06
    15   1     0.01   0.35   0.00     0.00   0.00   0.58     0.00   0.00   0.58
    16   6     0.05  -0.07   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.10   0.35   0.00     0.00   0.00   0.33     0.00   0.00   0.33
    18   1    -0.36  -0.20   0.00     0.00   0.00  -0.24     0.00   0.00  -0.24
    19   6     0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1    -0.04  -0.22   0.00     0.00   0.00   0.01     0.00   0.00   0.03
                     28                     29                     30
                     AG                     BU                     AG
 Frequencies --   1109.0728              1205.8919              1263.8741
 Red. masses --      1.5057                 1.3536                 1.2451
 Frc consts  --      1.0912                 1.1597                 1.1718
 IR Inten    --      0.0000                 1.5218                 0.0000
 Raman Activ --     15.4468                 0.0000               183.2103
 Depolar (P) --      0.2345                 0.0000                 0.2319
 Depolar (U) --      0.3799                 0.0000                 0.3765
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.06   0.00    -0.03  -0.05   0.00     0.00   0.08   0.00
     2   6    -0.05  -0.02   0.00     0.02   0.08   0.00     0.04  -0.01   0.00
     3   6    -0.03   0.03   0.00     0.03  -0.05   0.00     0.04   0.03   0.00
     4   6    -0.02   0.06   0.00    -0.03  -0.05   0.00     0.00  -0.08   0.00
     5   6     0.05   0.02   0.00     0.02   0.08   0.00    -0.04   0.01   0.00
     6   1    -0.10   0.03   0.00    -0.29   0.46   0.00     0.30  -0.32   0.00
     7   1    -0.02   0.07   0.00    -0.07  -0.39   0.00     0.20   0.48   0.00
     8   1     0.10  -0.03   0.00    -0.29   0.46   0.00    -0.30   0.32   0.00
     9   6    -0.05   0.03   0.00     0.01  -0.01   0.00    -0.03   0.02   0.00
    10   6     0.04  -0.09   0.00     0.00   0.02   0.00     0.01   0.00   0.00
    11   1     0.10   0.35   0.00    -0.01  -0.05   0.00     0.02   0.06   0.00
    12   1     0.01   0.34   0.00     0.00  -0.03   0.00    -0.01   0.13   0.00
    13   1    -0.40  -0.23   0.00     0.12   0.07   0.00     0.01   0.00   0.00
    14   6     0.05  -0.03   0.00     0.01  -0.01   0.00     0.03  -0.02   0.00
    15   1    -0.01  -0.34   0.00     0.00  -0.03   0.00     0.01  -0.13   0.00
    16   6    -0.04   0.09   0.00     0.00   0.02   0.00    -0.01   0.00   0.00
    17   1    -0.10  -0.35   0.00    -0.01  -0.05   0.00    -0.02  -0.06   0.00
    18   1     0.40   0.23   0.00     0.12   0.07   0.00    -0.01   0.00   0.00
    19   6     0.03  -0.03   0.00     0.03  -0.05   0.00    -0.04  -0.03   0.00
    20   1     0.02  -0.07   0.00    -0.07  -0.39   0.00    -0.20  -0.48   0.00
                     31                     32                     33
                     BU                     AG                     BU
 Frequencies --   1285.0561              1296.0506              1351.5509
 Red. masses --      2.3417                 2.8069                 5.1832
 Frc consts  --      2.2784                 2.7779                 5.5784
 IR Inten    --      0.1041                 0.0000                 9.4400
 Raman Activ --      0.0000               117.6842                 0.0000
 Depolar (P) --      0.0000                 0.3371                 0.0000
 Depolar (U) --      0.0000                 0.5042                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.20   0.00     0.00   0.21   0.00     0.28  -0.08   0.00
     2   6    -0.09   0.03   0.00    -0.01   0.12   0.00    -0.11   0.15   0.00
     3   6     0.00  -0.07   0.00     0.06  -0.09   0.00    -0.12  -0.19   0.00
     4   6     0.06   0.20   0.00     0.00  -0.21   0.00     0.28  -0.08   0.00
     5   6    -0.09   0.03   0.00     0.01  -0.12   0.00    -0.11   0.15   0.00
     6   1     0.10  -0.19   0.00    -0.22   0.40   0.00    -0.10   0.13   0.00
     7   1    -0.15  -0.50   0.00     0.05  -0.20   0.00     0.08   0.38   0.00
     8   1     0.10  -0.19   0.00     0.22  -0.40   0.00    -0.10   0.13   0.00
     9   6     0.04  -0.02   0.00    -0.08   0.05   0.00    -0.11   0.07   0.00
    10   6     0.00  -0.03   0.00     0.03   0.03   0.00     0.06  -0.02   0.00
    11   1    -0.01  -0.06   0.00     0.05   0.15   0.00     0.11   0.28   0.00
    12   1    -0.01  -0.33   0.00    -0.02   0.38   0.00    -0.12   0.10   0.00
    13   1    -0.09  -0.07   0.00     0.01   0.03   0.00    -0.10  -0.07   0.00
    14   6     0.04  -0.02   0.00     0.08  -0.05   0.00    -0.11   0.07   0.00
    15   1    -0.01  -0.33   0.00     0.02  -0.38   0.00    -0.12   0.10   0.00
    16   6     0.00  -0.03   0.00    -0.03  -0.03   0.00     0.06  -0.02   0.00
    17   1    -0.01  -0.06   0.00    -0.05  -0.15   0.00     0.11   0.28   0.00
    18   1    -0.09  -0.07   0.00    -0.01  -0.03   0.00    -0.10  -0.07   0.00
    19   6     0.00  -0.07   0.00    -0.06   0.09   0.00    -0.12  -0.19   0.00
    20   1    -0.15  -0.50   0.00    -0.05   0.20   0.00     0.08   0.38   0.00
                     34                     35                     36
                     AG                     BU                     AG
 Frequencies --   1399.3807              1419.3438              1425.9357
 Red. masses --      1.4252                 1.3402                 1.2527
 Frc consts  --      1.6444                 1.5907                 1.5008
 IR Inten    --      0.0000                 8.2410                 0.0000
 Raman Activ --     18.2435                 0.0000                60.8921
 Depolar (P) --      0.7225                 0.0000                 0.2901
 Depolar (U) --      0.8389                 0.0000                 0.4497
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.01   0.00     0.03   0.01   0.00     0.06   0.00   0.00
     2   6     0.01  -0.04   0.00    -0.02   0.03   0.00     0.02  -0.02   0.00
     3   6    -0.01  -0.01   0.00     0.00  -0.03   0.00    -0.01  -0.02   0.00
     4   6    -0.09   0.01   0.00     0.03   0.01   0.00    -0.06   0.00   0.00
     5   6    -0.01   0.04   0.00    -0.02   0.03   0.00    -0.02   0.02   0.00
     6   1    -0.27   0.28   0.00     0.03  -0.03   0.00    -0.19   0.22   0.00
     7   1     0.13   0.37   0.00     0.02   0.01   0.00     0.09   0.28   0.00
     8   1     0.27  -0.28   0.00     0.03  -0.03   0.00     0.19  -0.22   0.00
     9   6     0.07  -0.03   0.00     0.07  -0.01   0.00    -0.05   0.00   0.00
    10   6    -0.06   0.01   0.00    -0.08  -0.01   0.00     0.06   0.02   0.00
    11   1    -0.10  -0.24   0.00    -0.13  -0.31   0.00     0.10   0.22   0.00
    12   1     0.14   0.30   0.00     0.20   0.57   0.00    -0.15  -0.48   0.00
    13   1     0.01   0.03   0.00    -0.04  -0.01   0.00     0.04   0.02   0.00
    14   6    -0.07   0.03   0.00     0.07  -0.01   0.00     0.05   0.00   0.00
    15   1    -0.14  -0.30   0.00     0.20   0.57   0.00     0.15   0.48   0.00
    16   6     0.06  -0.01   0.00    -0.08  -0.01   0.00    -0.06  -0.02   0.00
    17   1     0.10   0.24   0.00    -0.13  -0.31   0.00    -0.10  -0.22   0.00
    18   1    -0.01  -0.03   0.00    -0.04  -0.01   0.00    -0.04  -0.02   0.00
    19   6     0.01   0.01   0.00     0.00  -0.03   0.00     0.01   0.02   0.00
    20   1    -0.13  -0.37   0.00     0.02   0.01   0.00    -0.09  -0.28   0.00
                     37                     38                     39
                     BU                     AG                     BU
 Frequencies --   1515.4286              1564.9376              1574.6576
 Red. masses --      2.5348                 1.3007                 1.2986
 Frc consts  --      3.4298                 1.8769                 1.8971
 IR Inten    --     18.8669                 0.0000                 0.5217
 Raman Activ --      0.0000               345.0905                 0.0000
 Depolar (P) --      0.0000                 0.3382                 0.0000
 Depolar (U) --      0.0000                 0.5055                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13  -0.01   0.00    -0.02   0.03   0.00     0.04   0.02   0.00
     2   6    -0.02   0.16   0.00     0.02   0.00   0.00    -0.02  -0.03   0.00
     3   6     0.07  -0.12   0.00    -0.01  -0.03   0.00     0.00   0.04   0.00
     4   6    -0.13  -0.01   0.00     0.02  -0.03   0.00     0.04   0.02   0.00
     5   6    -0.02   0.16   0.00    -0.02   0.00   0.00    -0.02  -0.03   0.00
     6   1     0.40  -0.30   0.00     0.00   0.03   0.00    -0.02  -0.04   0.00
     7   1     0.22   0.23   0.00     0.01   0.05   0.00    -0.07  -0.14   0.00
     8   1     0.40  -0.30   0.00     0.00  -0.03   0.00    -0.02  -0.04   0.00
     9   6     0.00  -0.07   0.00     0.03   0.10   0.00    -0.03  -0.08   0.00
    10   6     0.01   0.03   0.00     0.02   0.00   0.00    -0.03  -0.01   0.00
    11   1     0.03   0.14   0.00    -0.05  -0.41   0.00     0.04   0.41   0.00
    12   1     0.00  -0.05   0.00    -0.03  -0.20   0.00     0.03   0.24   0.00
    13   1     0.22   0.11   0.00    -0.48  -0.18   0.00     0.45   0.16   0.00
    14   6     0.00  -0.07   0.00    -0.03  -0.10   0.00    -0.03  -0.08   0.00
    15   1     0.00  -0.05   0.00     0.03   0.20   0.00     0.03   0.24   0.00
    16   6     0.01   0.03   0.00    -0.02   0.00   0.00    -0.03  -0.01   0.00
    17   1     0.03   0.14   0.00     0.05   0.41   0.00     0.04   0.41   0.00
    18   1     0.22   0.11   0.00     0.48   0.18   0.00     0.45   0.16   0.00
    19   6     0.07  -0.12   0.00     0.01   0.03   0.00     0.00   0.04   0.00
    20   1     0.22   0.23   0.00    -0.01  -0.05   0.00    -0.07  -0.14   0.00
                     40                     41                     42
                     BU                     AG                     AG
 Frequencies --   1641.3862              1691.5895              1739.8213
 Red. masses --      2.4906                 5.1069                 5.6028
 Frc consts  --      3.9535                 8.6099                 9.9923
 IR Inten    --     15.0523                 0.0000                 0.0000
 Raman Activ --      0.0000                18.8511              1063.2992
 Depolar (P) --      0.0000                 0.4224                 0.3953
 Depolar (U) --      0.0000                 0.5939                 0.5666
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.16   0.00     0.30   0.04   0.00    -0.02   0.19   0.00
     2   6     0.12  -0.06   0.00    -0.20   0.05   0.00     0.12  -0.26   0.00
     3   6    -0.08  -0.12   0.00     0.16   0.13   0.00     0.03   0.29   0.00
     4   6    -0.05   0.16   0.00    -0.30  -0.04   0.00     0.02  -0.19   0.00
     5   6     0.12  -0.06   0.00     0.20  -0.05   0.00    -0.12   0.26   0.00
     6   1    -0.23   0.37   0.00     0.08  -0.32   0.00    -0.30   0.21   0.00
     7   1     0.11   0.45   0.00     0.04  -0.30   0.00    -0.20  -0.32   0.00
     8   1    -0.23   0.37   0.00    -0.08   0.32   0.00     0.30  -0.21   0.00
     9   6     0.02  -0.03   0.00     0.01  -0.03   0.00     0.01   0.06   0.00
    10   6    -0.02  -0.02   0.00     0.04   0.06   0.00    -0.02  -0.03   0.00
    11   1    -0.01   0.09   0.00     0.00  -0.23   0.00    -0.01   0.07   0.00
    12   1     0.03  -0.03   0.00    -0.03  -0.17   0.00    -0.01  -0.06   0.00
    13   1     0.13   0.03   0.00    -0.18  -0.01   0.00     0.04  -0.01   0.00
    14   6     0.02  -0.03   0.00    -0.01   0.03   0.00    -0.01  -0.06   0.00
    15   1     0.03  -0.03   0.00     0.03   0.17   0.00     0.01   0.06   0.00
    16   6    -0.02  -0.02   0.00    -0.04  -0.06   0.00     0.02   0.03   0.00
    17   1    -0.01   0.09   0.00     0.00   0.23   0.00     0.01  -0.07   0.00
    18   1     0.13   0.03   0.00     0.18   0.01   0.00    -0.04   0.01   0.00
    19   6    -0.08  -0.12   0.00    -0.16  -0.13   0.00    -0.03  -0.29   0.00
    20   1     0.11   0.45   0.00    -0.04   0.30   0.00     0.20   0.32   0.00
                     43                     44                     45
                     AG                     BU                     BU
 Frequencies --   1814.1806              1815.0417              3397.7985
 Red. masses --      3.9927                 3.9551                 1.0629
 Frc consts  --      7.7425                 7.6768                 7.2301
 IR Inten    --      0.0000                 1.4854                98.3706
 Raman Activ --    503.1950                 0.0000                 0.0000
 Depolar (P) --      0.2839                 0.0000                 0.0000
 Depolar (U) --      0.4423                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.02   0.00    -0.03  -0.05   0.00     0.00   0.00   0.00
     2   6     0.05  -0.04   0.00     0.00   0.02   0.00     0.00   0.00   0.00
     3   6    -0.02   0.04   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
     4   6     0.06   0.02   0.00    -0.03  -0.05   0.00     0.00   0.00   0.00
     5   6    -0.05   0.04   0.00     0.00   0.02   0.00     0.00   0.00   0.00
     6   1    -0.02   0.03   0.00     0.06  -0.04   0.00    -0.01  -0.01   0.00
     7   1    -0.04  -0.01   0.00     0.02   0.01   0.00     0.01   0.00   0.00
     8   1     0.02  -0.03   0.00     0.06  -0.04   0.00    -0.01  -0.01   0.00
     9   6    -0.14  -0.22   0.00     0.14   0.23   0.00    -0.01   0.01   0.00
    10   6     0.15   0.19   0.00    -0.15  -0.19   0.00    -0.03  -0.04   0.00
    11   1     0.11  -0.38   0.00    -0.11   0.39   0.00     0.47  -0.07   0.00
    12   1    -0.07   0.28   0.00     0.07  -0.27   0.00     0.17  -0.03   0.00
    13   1    -0.34   0.06   0.00     0.34  -0.07   0.00    -0.16   0.46   0.00
    14   6     0.14   0.22   0.00     0.14   0.23   0.00    -0.01   0.01   0.00
    15   1     0.07  -0.28   0.00     0.07  -0.27   0.00     0.17  -0.03   0.00
    16   6    -0.15  -0.19   0.00    -0.15  -0.19   0.00    -0.03  -0.04   0.00
    17   1    -0.11   0.38   0.00    -0.11   0.39   0.00     0.47  -0.07   0.00
    18   1     0.34  -0.06   0.00     0.34  -0.07   0.00    -0.16   0.46   0.00
    19   6     0.02  -0.04   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    20   1     0.04   0.01   0.00     0.02   0.01   0.00     0.01   0.00   0.00
                     46                     47                     48
                     AG                     BU                     AG
 Frequencies --   3398.5154              3439.0191              3439.0651
 Red. masses --      1.0629                 1.0978                 1.0978
 Frc consts  --      7.2328                 7.6495                 7.6498
 IR Inten    --      0.0000                 4.3484                 0.0000
 Raman Activ --     69.2056                 0.0000               108.5386
 Depolar (P) --      0.1861                 0.0000                 0.2602
 Depolar (U) --      0.3138                 0.0000                 0.4130
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1    -0.01  -0.01   0.00    -0.01   0.00   0.00     0.01   0.01   0.00
     7   1     0.00   0.00   0.00     0.03  -0.01   0.00    -0.03   0.01   0.00
     8   1     0.01   0.01   0.00    -0.01   0.00   0.00    -0.01  -0.01   0.00
     9   6     0.01  -0.01   0.00    -0.06   0.01   0.00     0.06  -0.01   0.00
    10   6     0.03   0.04   0.00     0.01   0.01   0.00    -0.01  -0.01   0.00
    11   1    -0.47   0.07   0.00    -0.15   0.02   0.00     0.15  -0.02   0.00
    12   1    -0.17   0.03   0.00     0.67  -0.14   0.00    -0.67   0.14   0.00
    13   1     0.16  -0.46   0.00     0.03  -0.09   0.00    -0.03   0.09   0.00
    14   6    -0.01   0.01   0.00    -0.06   0.01   0.00    -0.06   0.01   0.00
    15   1     0.17  -0.03   0.00     0.67  -0.14   0.00     0.67  -0.14   0.00
    16   6    -0.03  -0.04   0.00     0.01   0.01   0.00     0.01   0.01   0.00
    17   1     0.47  -0.07   0.00    -0.15   0.02   0.00    -0.15   0.02   0.00
    18   1    -0.16   0.46   0.00     0.03  -0.09   0.00     0.03  -0.09   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.03  -0.01   0.00     0.03  -0.01   0.00
                     49                     50                     51
                     BU                     AG                     BU
 Frequencies --   3448.4052              3451.9232              3468.4001
 Red. masses --      1.0917                 1.0916                 1.0985
 Frc consts  --      7.6487                 7.6636                 7.7862
 IR Inten    --      0.7998                 0.0000                 5.8529
 Raman Activ --      0.0000                58.2987                 0.0000
 Depolar (P) --      0.0000                 0.6082                 0.0000
 Depolar (U) --      0.0000                 0.7564                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02  -0.02   0.00     0.02   0.02   0.00    -0.04  -0.04   0.00
     3   6     0.05  -0.02   0.00    -0.05   0.02   0.00    -0.03   0.01   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.02  -0.02   0.00    -0.02  -0.02   0.00    -0.04  -0.04   0.00
     6   1     0.26   0.22   0.00    -0.26  -0.22   0.00     0.47   0.40   0.00
     7   1    -0.58   0.20   0.00     0.58  -0.20   0.00     0.32  -0.11   0.00
     8   1     0.26   0.22   0.00     0.26   0.22   0.00     0.47   0.40   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    12   1     0.03   0.00   0.00    -0.03   0.01   0.00     0.00   0.00   0.00
    13   1     0.00   0.01   0.00     0.00   0.01   0.00     0.00   0.01   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.03   0.00   0.00     0.03  -0.01   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.00   0.01   0.00
    19   6     0.05  -0.02   0.00     0.05  -0.02   0.00    -0.03   0.01   0.00
    20   1    -0.58   0.20   0.00    -0.58   0.20   0.00     0.32  -0.11   0.00
                     52                     53                     54
                     AG                     BU                     AG
 Frequencies --   3471.3473              3549.6916              3549.7034
 Red. masses --      1.0995                 1.1182                 1.1182
 Frc consts  --      7.8060                 8.3016                 8.3016
 IR Inten    --      0.0000                 0.0050                 0.0000
 Raman Activ --    103.0728                 0.0000               137.4724
 Depolar (P) --      0.2062                 0.0000                 0.5934
 Depolar (U) --      0.3419                 0.0000                 0.7448
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.04  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.03   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.04   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.47   0.40   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     7   1     0.32  -0.11   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.47  -0.40   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.05  -0.05   0.00     0.05  -0.05   0.00
    11   1     0.00   0.00   0.00    -0.49   0.07   0.00    -0.49   0.07   0.00
    12   1    -0.01   0.00   0.00    -0.04   0.01   0.00    -0.04   0.01   0.00
    13   1     0.00  -0.01   0.00    -0.16   0.47   0.00    -0.16   0.47   0.00
    14   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.01   0.00   0.00    -0.04   0.01   0.00     0.04  -0.01   0.00
    16   6     0.00   0.00   0.00     0.05  -0.05   0.00    -0.05   0.05   0.00
    17   1     0.00   0.00   0.00    -0.49   0.07   0.00     0.49  -0.07   0.00
    18   1     0.00   0.01   0.00    -0.16   0.47   0.00     0.16  -0.47   0.00
    19   6     0.03  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1    -0.32   0.11   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  6 and mass  12.00000
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  6 and mass  12.00000
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  1 and mass   1.00783
 Molecular mass:   130.07825 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   390.088552634.890923024.97947
           X           -0.02413   0.99971   0.00000
           Y            0.99971   0.02413   0.00000
           Z            0.00000   0.00000   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  2.
 Rotational temperatures (Kelvin)      0.22204     0.03287     0.02863
 Rotational constants (GHZ):           4.62649     0.68494     0.59661
 Zero-point vibrational energy     465080.1 (Joules/Mol)
                                  111.15682 (Kcal/Mol)
 Warning -- explicit consideration of  11 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     75.95   120.77   213.16   257.07   378.17
          (Kelvin)            428.46   586.15   610.69   672.61   699.07
                              831.57   944.08   968.67  1016.37  1057.20
                             1165.68  1241.20  1288.78  1291.38  1410.33
                             1410.49  1467.59  1494.21  1544.63  1583.23
                             1590.44  1590.66  1595.71  1735.01  1818.43
                             1848.91  1864.73  1944.58  2013.39  2042.12
                             2051.60  2180.36  2251.59  2265.58  2361.59
                             2433.82  2503.21  2610.20  2611.44  4888.67
                             4889.70  4947.98  4948.04  4961.48  4966.54
                             4990.25  4994.49  5107.21  5107.23
 
 Zero-point correction=                           0.177140 (Hartree/Particle)
 Thermal correction to Energy=                    0.186032
 Thermal correction to Enthalpy=                  0.186976
 Thermal correction to Gibbs Free Energy=         0.143335
 Sum of electronic and zero-point Energies=           -382.131127
 Sum of electronic and thermal Energies=              -382.122235
 Sum of electronic and thermal Enthalpies=            -382.121290
 Sum of electronic and thermal Free Energies=         -382.164931
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  116.737             33.566             91.850
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.502
 Rotational               0.889              2.981             28.143
 Vibrational            114.959             27.605             23.205
 Vibration     1          0.596              1.976              4.710
 Vibration     2          0.601              1.960              3.797
 Vibration     3          0.618              1.905              2.696
 Vibration     4          0.629              1.869              2.342
 Vibration     5          0.670              1.741              1.643
 Vibration     6          0.691              1.678              1.429
 Vibration     7          0.772              1.454              0.936
 Vibration     8          0.786              1.417              0.877
 Vibration     9          0.825              1.322              0.745
 Vibration    10          0.842              1.281              0.694
 Vibration    11          0.934              1.079              0.489
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.117613D-65        -65.929544       -151.808386
 Total V=0       0.353892D+16         15.548870         35.802597
 Vib (Bot)       0.639077D-79        -79.194447       -182.351953
 Vib (Bot)    1  0.391501D+01          0.592733          1.364818
 Vib (Bot)    2  0.245202D+01          0.389525          0.896914
 Vib (Bot)    3  0.136933D+01          0.136509          0.314323
 Vib (Bot)    4  0.112464D+01          0.051014          0.117463
 Vib (Bot)    5  0.737938D+00         -0.131980         -0.303896
 Vib (Bot)    6  0.639401D+00         -0.194226         -0.447223
 Vib (Bot)    7  0.435123D+00         -0.361388         -0.832127
 Vib (Bot)    8  0.412276D+00         -0.384812         -0.886063
 Vib (Bot)    9  0.361569D+00         -0.441809         -1.017303
 Vib (Bot)   10  0.342476D+00         -0.465370         -1.071553
 Vib (Bot)   11  0.264186D+00         -0.578090         -1.331101
 Vib (V=0)       0.192295D+03          2.283968          5.259030
 Vib (V=0)    1  0.444681D+01          0.648049          1.492187
 Vib (V=0)    2  0.300248D+01          0.477481          1.099440
 Vib (V=0)    3  0.195776D+01          0.291760          0.671802
 Vib (V=0)    4  0.173078D+01          0.238241          0.548571
 Vib (V=0)    5  0.139138D+01          0.143445          0.330294
 Vib (V=0)    6  0.131169D+01          0.117830          0.271313
 Vib (V=0)    7  0.116282D+01          0.065513          0.150849
 Vib (V=0)    8  0.114805D+01          0.059961          0.138066
 Vib (V=0)    9  0.111703D+01          0.048067          0.110678
 Vib (V=0)   10  0.110604D+01          0.043773          0.100790
 Vib (V=0)   11  0.106550D+01          0.027555          0.063448
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.583126D+08          7.765762         17.881328
 Rotational      0.315603D+06          5.499141         12.662239
 
                                                               Notitle
                                                             IR Spectrum
 
   333333333                                                       11 1 1 1 111 111 111111111111                                     
   544444433                                                       88 7 6 6 555 443 32222111100099 88 8 8 7766  5  4444   22  11     
   576543399                                                       11 4 9 4 761 219 59860000073288 99 6 1 3075  7  8620   96  74 8 5 
   018289998                                                       54 0 2 1 555 699 26546965049000 86 3 0 5636  8  6747   83  98 4 3 
 
     X X X X                                                       X      X X X  X  X X X  XXX  X  X      XX       XXX        XX     
           X                                                              X   X  X  X      XX   X  X                                 
           X                                                              X   X            X    X  X                                 
           X                                                                  X                 X  X                                 
           X                                                                                    X  X                                 
           X                                                                                    X                                    
           X                                                                                    X                                    
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
           X                                                                                                                         
 
 
                                                               Notitle
                                                            Raman Spectrum
 
  3333333333                                                       11 1 1 1 111 111 111111111111                                     
  5544444433                                                       88 7 6 6 555 443 32222111100099 88 8 8 7766  5  4444   22  11     
  5576543399                                                       11 4 9 4 761 219 59860000073288 99 6 1 3075  7  8620   96  74 8 5 
  0018289998                                                       54 0 2 1 555 699 26546965049000 86 3 0 5636  8  6747   83  98 4 3 
 
  X X X X X                                                         X X X    X  X X  X X XX    X X  X X X   XX  X     X   XX     X   
  X X   X                                                           X X      X       X X                                             
  X                                                                 X X      X         X                                             
                                                                    X X      X                                                       
                                                                    X X      X                                                       
                                                                    X X      X                                                       
                                                                    X X                                                              
                                                                    X X                                                              
                                                                    X X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000017492    0.000000000   -0.000046485
      2        6          -0.000034928    0.000000000    0.000009099
      3        6           0.000018507    0.000000000   -0.000001563
      4        6           0.000017492    0.000000000    0.000046485
      5        6           0.000034928    0.000000000   -0.000009099
      6        1           0.000001513    0.000000000   -0.000004674
      7        1          -0.000008082    0.000000000    0.000003395
      8        1          -0.000001513    0.000000000    0.000004674
      9        6          -0.000034601    0.000000000   -0.000043235
     10        6           0.000011765    0.000000000   -0.000002228
     11        1           0.000008207    0.000000000    0.000013657
     12        1          -0.000003352    0.000000000    0.000008412
     13        1          -0.000005130    0.000000000    0.000006982
     14        6           0.000034601    0.000000000    0.000043235
     15        1           0.000003352    0.000000000   -0.000008412
     16        6          -0.000011765    0.000000000    0.000002228
     17        1          -0.000008207    0.000000000   -0.000013657
     18        1           0.000005130    0.000000000   -0.000006982
     19        6          -0.000018507    0.000000000    0.000001563
     20        1           0.000008082    0.000000000   -0.000003395
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000046485 RMS     0.000016162
 -----------------------------------------------------------------------------------------------
                       Internal Coordinate Forces (Hartree/Bohr or radian)
  Cent   Atom   N1       Length/X         N2         Alpha/Y        N3         Beta/Z          J
 -----------------------------------------------------------------------------------------------
      1  C 
      2  C        1   0.000030(     1)
      3  C        2   0.000037(     2)      1   0.000289(    20)
      4  C        3   0.000004(     3)      2   0.000252(    21)      1   0.000000(    38)     0
      5  C        4   0.000006(     4)      3   0.000075(    22)      2   0.000000(    39)     0
      6  H        2  -0.000004(     5)      1  -0.000007(    23)      5   0.000000(    40)     0
      7  H        3   0.000004(     6)      2  -0.000017(    24)      1   0.000000(    41)     0
      8  H        5  -0.000004(     7)      4  -0.000007(    25)      3   0.000000(    42)     0
      9  C        4  -0.000028(     8)      3  -0.000099(    26)      2   0.000000(    43)     0
     10  C        9   0.000008(     9)      4   0.000098(    27)      3   0.000000(    44)     0
     11  H       10  -0.000012(    10)      9   0.000023(    28)      4   0.000000(    45)     0
     12  H        9   0.000009(    11)      4  -0.000004(    29)      3   0.000000(    46)     0
     13  H       10   0.000000(    12)      9  -0.000018(    30)      4   0.000000(    47)     0
     14  C        1  -0.000028(    13)      2   0.000099(    31)      3   0.000000(    48)     0
     15  H       14   0.000009(    14)      1  -0.000004(    32)      2   0.000000(    49)     0
     16  C       14   0.000008(    15)      1   0.000098(    33)      2   0.000000(    50)     0
     17  H       16  -0.000012(    16)     14   0.000023(    34)      1   0.000000(    51)     0
     18  H       16   0.000000(    17)     14  -0.000018(    35)      1   0.000000(    52)     0
     19  C        5   0.000010(    18)      4   0.000007(    36)      3   0.000000(    53)     0
     20  H       19   0.000004(    19)      5  -0.000017(    37)      4   0.000000(    54)     0
 -----------------------------------------------------------------------------------------------
 Internal  Forces:  Max     0.000289336 RMS     0.000060615
 Leave Link  716 at Mon Sep  1 17:07:05 2014, MaxMem=   131072000 cpu:         0.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00454   0.00469   0.03060   0.03271   0.03468
     Eigenvalues ---    0.03814   0.06548   0.07348   0.08312   0.08396
     Eigenvalues ---    0.09503   0.10540   0.13870   0.13893   0.15635
     Eigenvalues ---    0.17297   0.18305   0.19046   0.20001   0.22432
     Eigenvalues ---    0.22747   0.23282   0.23509   0.27877   0.28811
     Eigenvalues ---    0.30354   0.31974   0.34391   0.36443   0.37073
     Eigenvalues ---    0.37778   0.41147   0.41340   0.41733   0.41902
     Eigenvalues ---    0.42026   0.42407   0.42654   0.42760   0.42890
     Eigenvalues ---    0.42986   0.44358   0.47941   0.50714   0.52600
     Eigenvalues ---    0.54529   0.57253   0.60169   0.70966   0.71031
     Eigenvalues ---    0.73547   1.72239   3.05579  26.84059
 Angle between quadratic step and forces=  56.00 degrees.
 Linear search not attempted -- first point.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    B1        2.68559   0.00003   0.00000   0.00004   0.00004   2.68563
    B2        2.64972   0.00004   0.00000  -0.00005  -0.00005   2.64967
    B3        2.68804   0.00000   0.00000  -0.00005  -0.00005   2.68798
    B4        2.68559   0.00001   0.00000   0.00004   0.00004   2.68564
    B5        2.07420   0.00000   0.00000   0.00001   0.00001   2.07421
    B6        2.07617   0.00000   0.00000   0.00000   0.00000   2.07617
    B7        2.07420   0.00000   0.00000   0.00000   0.00000   2.07420
    B8        2.83007  -0.00003   0.00000  -0.00014  -0.00014   2.82993
    B9        2.54030   0.00001   0.00000   0.00001   0.00001   2.54031
   B10        2.07112  -0.00001   0.00000  -0.00002  -0.00002   2.07110
   B11        2.07947   0.00001   0.00000   0.00003   0.00003   2.07949
   B12        2.07157   0.00000   0.00000   0.00000   0.00000   2.07157
   B13        2.83007  -0.00003   0.00000  -0.00019  -0.00019   2.82988
   B14        2.07947   0.00001   0.00000   0.00003   0.00003   2.07949
   B15        2.54030   0.00001   0.00000   0.00002   0.00002   2.54031
   B16        2.07112  -0.00001   0.00000  -0.00002  -0.00002   2.07110
   B17        2.07157   0.00000   0.00000   0.00000   0.00000   2.07157
   B18        2.64972   0.00001   0.00000   0.00010   0.00010   2.64982
   B19        2.07617   0.00000   0.00000   0.00002   0.00002   2.07619
    A1        2.10935   0.00029   0.00000   0.00025   0.00025   2.10960
    A2        2.11802   0.00025   0.00000   0.00000   0.00000   2.11803
    A3        2.05581   0.00008   0.00000  -0.00008  -0.00008   2.05573
    A4        2.09029  -0.00001   0.00000  -0.00017  -0.00017   2.09012
    A5        2.08792  -0.00002   0.00000  -0.00009  -0.00009   2.08783
    A6        2.09029  -0.00001   0.00000  -0.00003  -0.00003   2.09026
    A7        2.07994  -0.00010   0.00000  -0.00013  -0.00013   2.07981
    A8        2.20947   0.00010   0.00000   0.00031   0.00031   2.20978
    A9        2.14059   0.00002   0.00000   0.00014   0.00014   2.14074
   A10        1.99725   0.00000   0.00000  -0.00016  -0.00016   1.99709
   A11        2.11583  -0.00002   0.00000  -0.00015  -0.00015   2.11568
   A12        2.14744   0.00010   0.00000   0.00035   0.00035   2.14779
   A13        1.99725   0.00000   0.00000  -0.00015  -0.00015   1.99709
   A14        2.20947   0.00010   0.00000   0.00029   0.00029   2.20976
   A15        2.14059   0.00002   0.00000   0.00013   0.00013   2.14073
   A16        2.11583  -0.00002   0.00000  -0.00015  -0.00015   2.11568
   A17        2.10935   0.00001   0.00000   0.00001   0.00001   2.10936
   A18        2.08792  -0.00002   0.00000  -0.00016  -0.00016   2.08776
    D1        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    D2        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    D3        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D4        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D5        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D6        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D7        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D8        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    D9        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D10        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D11        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D12        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D13        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D14        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D15        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D16        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D17        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000289     0.000450     YES
 RMS     Force            0.000061     0.000300     YES
 Maximum Displacement     0.000350     0.001800     YES
 RMS     Displacement     0.000110     0.001200     YES
 Predicted change in Energy=-1.009209D-07
 Optimization completed.
    -- Stationary point found.
                       ----------------------------
                       !   Optimized Parameters   !
                       ! (Angstroms and Degrees)  !
 ----------------------                            ----------------------
 !      Name          Value   Derivative information (Atomic Units)     !
 ------------------------------------------------------------------------
 !       B1          1.4212   -DE/DX =    0.0                           !
 !       B2          1.4022   -DE/DX =    0.0                           !
 !       B3          1.4224   -DE/DX =    0.0                           !
 !       B4          1.4212   -DE/DX =    0.0                           !
 !       B5          1.0976   -DE/DX =    0.0                           !
 !       B6          1.0987   -DE/DX =    0.0                           !
 !       B7          1.0976   -DE/DX =    0.0                           !
 !       B8          1.4976   -DE/DX =    0.0                           !
 !       B9          1.3443   -DE/DX =    0.0                           !
 !       B10         1.096    -DE/DX =    0.0                           !
 !       B11         1.1004   -DE/DX =    0.0                           !
 !       B12         1.0962   -DE/DX =    0.0                           !
 !       B13         1.4976   -DE/DX =    0.0                           !
 !       B14         1.1004   -DE/DX =    0.0                           !
 !       B15         1.3443   -DE/DX =    0.0                           !
 !       B16         1.096    -DE/DX =    0.0                           !
 !       B17         1.0962   -DE/DX =    0.0                           !
 !       B18         1.4022   -DE/DX =    0.0                           !
 !       B19         1.0987   -DE/DX =    0.0                           !
 !       A1        120.857    -DE/DX =    0.0003                        !
 !       A2        121.3537   -DE/DX =    0.0003                        !
 !       A3        117.7892   -DE/DX =    0.0001                        !
 !       A4        119.7646   -DE/DX =    0.0                           !
 !       A5        119.6288   -DE/DX =    0.0                           !
 !       A6        119.7646   -DE/DX =    0.0                           !
 !       A7        119.1716   -DE/DX =   -0.0001                        !
 !       A8        126.5934   -DE/DX =    0.0001                        !
 !       A9        122.647    -DE/DX =    0.0                           !
 !       A10       114.4338   -DE/DX =    0.0                           !
 !       A11       121.2283   -DE/DX =    0.0                           !
 !       A12       123.0392   -DE/DX =    0.0001                        !
 !       A13       114.4338   -DE/DX =    0.0                           !
 !       A14       126.5934   -DE/DX =    0.0001                        !
 !       A15       122.647    -DE/DX =    0.0                           !
 !       A16       121.2283   -DE/DX =    0.0                           !
 !       A17       120.857    -DE/DX =    0.0                           !
 !       A18       119.6288   -DE/DX =    0.0                           !
 !       D1          0.0      -DE/DX =    0.0                           !
 !       D2          0.0      -DE/DX =    0.0                           !
 !       D3        180.0      -DE/DX =    0.0                           !
 !       D4        180.0      -DE/DX =    0.0                           !
 !       D5        180.0      -DE/DX =    0.0                           !
 !       D6        180.0      -DE/DX =    0.0                           !
 !       D7        180.0      -DE/DX =    0.0                           !
 !       D8          0.0      -DE/DX =    0.0                           !
 !       D9          0.0      -DE/DX =    0.0                           !
 !       D10       180.0      -DE/DX =    0.0                           !
 !       D11       180.0      -DE/DX =    0.0                           !
 !       D12       180.0      -DE/DX =    0.0                           !
 !       D13         0.0      -DE/DX =    0.0                           !
 !       D14         0.0      -DE/DX =    0.0                           !
 !       D15       180.0      -DE/DX =    0.0                           !
 !       D16         0.0      -DE/DX =    0.0                           !
 !       D17       180.0      -DE/DX =    0.0                           !
 ------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:07:06 2014, MaxMem=   131072000 cpu:         0.0
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 THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM.

                                 -- JOHN PEERS
           PAUL DICKSON'S "THE OFFICIAL RULES"
 Job cpu time:       0 days  0 hours  0 minutes 45.8 seconds.
 File lengths (MBytes):  RWF=     10 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Mon Sep  1 17:07:06 2014.