File: dvb_scan.log

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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.7683135.nova/g09--32755-HGWjPArytAt32757/Gau-32759.inp" -scrdir="/lustre/scratch/tmp/pbs.7683135.nova/g09--32755-HGWjPArytAt32757/"
 Entering Link 1 = /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l1.exe PID=     32760.
  
 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.chk
 --------------------------------
 #p b3lyp/sto-3g opt=modredundant
 --------------------------------
 1/14=-1,18=120,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 Leave Link    1 at Mon Sep  1 17:06:24 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l101.exe)
 -----------------
 DVB scan dihedral
 -----------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C                     0.26948  -1.41009   0. 
 C                    -1.06475  -0.9207    0. 
 C                    -1.32543   0.45703   0. 
 C                    -0.26948   1.41009   0. 
 C                     1.06475   0.9207    0. 
 H                    -1.90444  -1.6276    0. 
 H                    -2.36477   0.81317   0. 
 H                     1.90444   1.6276    0. 
 C                    -0.60373   2.86992   0. 
 C                     0.26948   3.89195   0. 
 H                     1.35517   3.74201   0. 
 H                    -1.6819    3.09      0. 
 H                    -0.07403   4.93297   0. 
 C                     0.60373  -2.86992   0. 
 H                     1.6819   -3.09      0. 
 C                    -0.26948  -3.89195   0. 
 H                    -1.35517  -3.74201   0. 
 H                     0.07403  -4.93297   0. 
 C                     1.32543  -0.45703   0. 
 H                     2.36477  -0.81317   0. 
 
 The following ModRedundant input section has been read:
 D       3       4       9      10 S  12 30.000                                
 
 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 17:06:24 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  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4212         estimate D2E/DX2                !
 ! R2    R(1,14)                 1.4976         estimate D2E/DX2                !
 ! R3    R(1,19)                 1.4224         estimate D2E/DX2                !
 ! R4    R(2,3)                  1.4022         estimate D2E/DX2                !
 ! R5    R(2,6)                  1.0976         estimate D2E/DX2                !
 ! R6    R(3,4)                  1.4224         estimate D2E/DX2                !
 ! R7    R(3,7)                  1.0987         estimate D2E/DX2                !
 ! R8    R(4,5)                  1.4212         estimate D2E/DX2                !
 ! R9    R(4,9)                  1.4976         estimate D2E/DX2                !
 ! R10   R(5,8)                  1.0976         estimate D2E/DX2                !
 ! R11   R(5,19)                 1.4022         estimate D2E/DX2                !
 ! R12   R(9,10)                 1.3443         estimate D2E/DX2                !
 ! R13   R(9,12)                 1.1004         estimate D2E/DX2                !
 ! R14   R(10,11)                1.096          estimate D2E/DX2                !
 ! R15   R(10,13)                1.0962         estimate D2E/DX2                !
 ! R16   R(14,15)                1.1004         estimate D2E/DX2                !
 ! R17   R(14,16)                1.3443         estimate D2E/DX2                !
 ! R18   R(16,17)                1.096          estimate D2E/DX2                !
 ! R19   R(16,18)                1.0962         estimate D2E/DX2                !
 ! R20   R(19,20)                1.0987         estimate D2E/DX2                !
 ! A1    A(2,1,14)             123.0393         estimate D2E/DX2                !
 ! A2    A(2,1,19)             117.789          estimate D2E/DX2                !
 ! A3    A(14,1,19)            119.1718         estimate D2E/DX2                !
 ! A4    A(1,2,3)              120.8571         estimate D2E/DX2                !
 ! A5    A(1,2,6)              119.7645         estimate D2E/DX2                !
 ! A6    A(3,2,6)              119.3784         estimate D2E/DX2                !
 ! A7    A(2,3,4)              121.3539         estimate D2E/DX2                !
 ! A8    A(2,3,7)              119.6288         estimate D2E/DX2                !
 ! A9    A(4,3,7)              119.0173         estimate D2E/DX2                !
 ! A10   A(3,4,5)              117.789          estimate D2E/DX2                !
 ! A11   A(3,4,9)              119.1718         estimate D2E/DX2                !
 ! A12   A(5,4,9)              123.0393         estimate D2E/DX2                !
 ! A13   A(4,5,8)              119.7645         estimate D2E/DX2                !
 ! A14   A(4,5,19)             120.8571         estimate D2E/DX2                !
 ! A15   A(8,5,19)             119.3784         estimate D2E/DX2                !
 ! A16   A(4,9,10)             126.5934         estimate D2E/DX2                !
 ! A17   A(4,9,12)             114.4334         estimate D2E/DX2                !
 ! A18   A(10,9,12)            118.9732         estimate D2E/DX2                !
 ! A19   A(9,10,11)            122.647          estimate D2E/DX2                !
 ! A20   A(9,10,13)            121.2283         estimate D2E/DX2                !
 ! A21   A(11,10,13)           116.1247         estimate D2E/DX2                !
 ! A22   A(1,14,15)            114.4334         estimate D2E/DX2                !
 ! A23   A(1,14,16)            126.5934         estimate D2E/DX2                !
 ! A24   A(15,14,16)           118.9732         estimate D2E/DX2                !
 ! A25   A(14,16,17)           122.647          estimate D2E/DX2                !
 ! A26   A(14,16,18)           121.2283         estimate D2E/DX2                !
 ! A27   A(17,16,18)           116.1247         estimate D2E/DX2                !
 ! A28   A(1,19,5)             121.3539         estimate D2E/DX2                !
 ! A29   A(1,19,20)            119.0173         estimate D2E/DX2                !
 ! A30   A(5,19,20)            119.6288         estimate D2E/DX2                !
 ! D1    D(14,1,2,3)           180.0            estimate D2E/DX2                !
 ! D2    D(14,1,2,6)             0.0            estimate D2E/DX2                !
 ! D3    D(19,1,2,3)             0.0            estimate D2E/DX2                !
 ! D4    D(19,1,2,6)           180.0            estimate D2E/DX2                !
 ! D5    D(2,1,14,15)          180.0            estimate D2E/DX2                !
 ! D6    D(2,1,14,16)            0.0            estimate D2E/DX2                !
 ! D7    D(19,1,14,15)           0.0            estimate D2E/DX2                !
 ! D8    D(19,1,14,16)         180.0            estimate D2E/DX2                !
 ! D9    D(2,1,19,5)             0.0            estimate D2E/DX2                !
 ! D10   D(2,1,19,20)          180.0            estimate D2E/DX2                !
 ! D11   D(14,1,19,5)          180.0            estimate D2E/DX2                !
 ! D12   D(14,1,19,20)           0.0            estimate D2E/DX2                !
 ! D13   D(1,2,3,4)              0.0            estimate D2E/DX2                !
 ! D14   D(1,2,3,7)            180.0            estimate D2E/DX2                !
 ! D15   D(6,2,3,4)            180.0            estimate D2E/DX2                !
 ! D16   D(6,2,3,7)              0.0            estimate D2E/DX2                !
 ! D17   D(2,3,4,5)              0.0            estimate D2E/DX2                !
 ! D18   D(2,3,4,9)            180.0            estimate D2E/DX2                !
 ! D19   D(7,3,4,5)            180.0            estimate D2E/DX2                !
 ! D20   D(7,3,4,9)              0.0            estimate D2E/DX2                !
 ! D21   D(3,4,5,8)            180.0            estimate D2E/DX2                !
 ! D22   D(3,4,5,19)             0.0            estimate D2E/DX2                !
 ! D23   D(9,4,5,8)              0.0            estimate D2E/DX2                !
 ! D24   D(9,4,5,19)           180.0            estimate D2E/DX2                !
 ! D25   D(3,4,9,10)           180.0            Scan                            !
 ! D26   D(3,4,9,12)             0.0            estimate D2E/DX2                !
 ! D27   D(5,4,9,10)             0.0            estimate D2E/DX2                !
 ! D28   D(5,4,9,12)           180.0            estimate D2E/DX2                !
 ! D29   D(4,5,19,1)             0.0            estimate D2E/DX2                !
 ! D30   D(4,5,19,20)          180.0            estimate D2E/DX2                !
 ! D31   D(8,5,19,1)           180.0            estimate D2E/DX2                !
 ! D32   D(8,5,19,20)            0.0            estimate D2E/DX2                !
 ! D33   D(4,9,10,11)            0.0            estimate D2E/DX2                !
 ! D34   D(4,9,10,13)          180.0            estimate D2E/DX2                !
 ! D35   D(12,9,10,11)         180.0            estimate D2E/DX2                !
 ! D36   D(12,9,10,13)           0.0            estimate D2E/DX2                !
 ! D37   D(1,14,16,17)           0.0            estimate D2E/DX2                !
 ! D38   D(1,14,16,18)         180.0            estimate D2E/DX2                !
 ! D39   D(15,14,16,17)        180.0            estimate D2E/DX2                !
 ! D40   D(15,14,16,18)          0.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of optimizations in scan=  13
 Number of steps in this run=    100 maximum allowed number of steps=    120.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:06:24 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        0.269480   -1.410090    0.000000
      2          6           0       -1.064750   -0.920700    0.000000
      3          6           0       -1.325430    0.457030    0.000000
      4          6           0       -0.269480    1.410090    0.000000
      5          6           0        1.064750    0.920700    0.000000
      6          1           0       -1.904440   -1.627600    0.000000
      7          1           0       -2.364770    0.813170    0.000000
      8          1           0        1.904440    1.627600    0.000000
      9          6           0       -0.603730    2.869920    0.000000
     10          6           0        0.269480    3.891950    0.000000
     11          1           0        1.355170    3.742010    0.000000
     12          1           0       -1.681900    3.090000    0.000000
     13          1           0       -0.074030    4.932970    0.000000
     14          6           0        0.603730   -2.869920    0.000000
     15          1           0        1.681900   -3.090000    0.000000
     16          6           0       -0.269480   -3.891950    0.000000
     17          1           0       -1.355170   -3.742010    0.000000
     18          1           0        0.074030   -4.932970    0.000000
     19          6           0        1.325430   -0.457030    0.000000
     20          1           0        2.364770   -0.813170    0.000000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421152   0.000000
     3  C    2.455580   1.402175   0.000000
     4  C    2.871218   2.462729   1.422446   0.000000
     5  C    2.462729   2.815231   2.434738   1.421152   0.000000
     6  H    2.184774   1.097628   2.163547   3.449733   3.912790
     7  H    3.447051   2.167108   1.098664   2.178659   3.431205
     8  H    3.449733   3.912790   3.435447   2.184774   1.097628
     9  C    4.368178   3.818552   2.518509   1.497607   2.565791
    10  C    5.302040   4.994174   3.787138   2.539706   3.075838
    11  H    5.265250   5.253273   4.239895   2.842066   2.836218
    12  H    4.904966   4.057904   2.656991   2.194773   3.499993
    13  H    6.352355   5.936917   4.647584   3.528298   4.170747
    14  C    1.497607   2.565791   3.845810   4.368178   3.818552
    15  H    2.194773   3.499993   4.650318   4.904966   4.057904
    16  C    2.539706   3.075838   4.475339   5.302040   4.994174
    17  H    2.842066   2.836218   4.199145   5.265250   5.253273
    18  H    3.528298   4.170747   5.568715   6.352355   5.936917
    19  C    1.422446   2.434738   2.804026   2.455580   1.402175
    20  H    2.178659   3.431205   3.902689   3.447051   2.167108
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483800   0.000000
     8  H    5.010379   4.346200   0.000000
     9  C    4.681830   2.707671   2.798978   0.000000
    10  C    5.932231   4.051933   2.792915   1.344262   0.000000
    11  H    6.281542   4.734560   2.184589   2.144255   1.095995
    12  H    4.722846   2.377029   3.873041   1.100403   2.109741
    13  H    6.811129   4.713835   3.852248   2.129967   1.096231
    14  C    2.798978   4.730449   4.681830   5.865469   6.770126
    15  H    3.873041   5.622301   4.722846   6.383162   7.123381
    16  C    2.792915   5.150572   5.932231   6.770126   7.802537
    17  H    2.184589   4.665721   6.281542   6.654493   7.804924
    18  H    3.852248   6.242265   6.811129   7.832270   8.827084
    19  C    3.435447   3.902689   2.163547   3.845810   4.475339
    20  H    4.346200   5.001353   2.483800   4.730449   5.150572
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106270   0.000000
    13  H    1.860376   2.445769   0.000000
    14  C    6.654493   6.383162   7.832270   0.000000
    15  H    6.839818   7.036160   8.212876   1.100403   0.000000
    16  C    7.804924   7.123381   8.827084   1.344262   2.109741
    17  H    7.959680   6.839818   8.769071   2.144255   3.106270
    18  H    8.769071   8.212876   9.867051   2.129967   2.445769
    19  C    4.199145   4.650318   5.568715   2.518509   2.656991
    20  H    4.665721   5.622301   6.242265   2.707671   2.377029
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095995   0.000000
    18  H    1.096231   1.860376   0.000000
    19  C    3.787138   4.239895   4.647584   0.000000
    20  H    4.051933   4.734560   4.713835   1.098664   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        0.269480   -1.410090    0.000000
      2          6           0       -1.064750   -0.920700    0.000000
      3          6           0       -1.325430    0.457030    0.000000
      4          6           0       -0.269480    1.410090    0.000000
      5          6           0        1.064750    0.920700    0.000000
      6          1           0       -1.904440   -1.627600    0.000000
      7          1           0       -2.364770    0.813170    0.000000
      8          1           0        1.904440    1.627600    0.000000
      9          6           0       -0.603730    2.869920    0.000000
     10          6           0        0.269480    3.891950    0.000000
     11          1           0        1.355170    3.742010    0.000000
     12          1           0       -1.681900    3.090000    0.000000
     13          1           0       -0.074030    4.932970    0.000000
     14          6           0        0.603730   -2.869920    0.000000
     15          1           0        1.681900   -3.090000    0.000000
     16          6           0       -0.269480   -3.891950    0.000000
     17          1           0       -1.355170   -3.742010    0.000000
     18          1           0        0.074030   -4.932970    0.000000
     19          6           0        1.325430   -0.457030    0.000000
     20          1           0        2.364770   -0.813170    0.000000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.6265078      0.6849394      0.5966128
 Leave Link  202 at Mon Sep  1 17:06:24 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       445.8994788941 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 17:06:24 2014, MaxMem=   131072000 cpu:         0.0
 (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 17:06:24 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:06:24 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= -382.206445711122    
 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 17:06:25 2014, MaxMem=   131072000 cpu:         0.2
 (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= -382.254797122998    
 DIIS: error= 1.76D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.254797122998     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= -382.283509121292     Delta-E=       -0.028711998294 Rises=F Damp=T
 DIIS: error= 5.40D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.283509121292     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= -382.303664661217     Delta-E=       -0.020155539925 Rises=F Damp=F
 DIIS: error= 8.90D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.303664661217     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= -382.294755719952     Delta-E=        0.008908941265 Rises=F Damp=F
 DIIS: error= 1.57D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -382.303664661217     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= -382.307673411415     Delta-E=       -0.012917691463 Rises=F Damp=F
 DIIS: error= 3.17D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.307673411415     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= -382.308246917815     Delta-E=       -0.000573506400 Rises=F Damp=F
 DIIS: error= 9.61D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308246917815     IErMin= 6 ErrMin= 9.61D-05
 ErrMax= 9.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-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= -382.308247357022     Delta-E=       -0.000000439207 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.308247357022     IErMin= 7 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-09 BMatP= 3.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-03 0.121D-03-0.183D-02-0.154D-02 0.998D-02 0.299D+00
 Coeff-Com:  0.694D+00
 Coeff:     -0.112D-03 0.121D-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= -382.308266577014     Delta-E=       -0.000019219992 Rises=F Damp=F
 DIIS: error= 4.67D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308266577014     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= -382.308266578136     Delta-E=       -0.000000001122 Rises=F Damp=F
 DIIS: error= 2.52D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308266578136     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= -382.308266578387     Delta-E=       -0.000000000251 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308266578387     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=-2.51D-10 OVMax= 4.25D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -382.308266578537     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 4.60D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308266578537     IErMin= 4 ErrMin= 4.60D-07
 ErrMax= 4.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-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=-1.49D-10 OVMax= 1.43D-06

 Cycle  12  Pass 1  IDiag  1:
 E= -382.308266578550     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 8.18D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308266578550     IErMin= 5 ErrMin= 8.18D-08
 ErrMax= 8.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-13 BMatP= 9.10D-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=-1.35D-11 OVMax= 7.88D-08

 Cycle  13  Pass 1  IDiag  1:
 E= -382.308266578550     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.71D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308266578550     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 0.567D-02 0.510D-01 0.305D+00 0.634D+00
 Coeff:     -0.976D-03 0.481D-02 0.567D-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=-4.55D-13 OVMax= 1.77D-08

 SCF Done:  E(RB3LYP) =  -382.308266579     A.U. after   13 cycles
            NFock= 13  Conv=0.36D-08     -V/T= 2.0172
 KE= 3.758473515297D+02 PE=-1.776414994210D+03 EE= 5.723598972071D+02
 Leave Link  502 at Mon Sep  1 17:06:28 2014, MaxMem=   131072000 cpu:         3.6
 (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 --   -0.43937  -0.41060  -0.39796  -0.39607  -0.37396
 Alpha  occ. eigenvalues --   -0.35115  -0.34729  -0.32451  -0.31125  -0.29278
 Alpha  occ. eigenvalues --   -0.28746  -0.26355  -0.21245  -0.19505  -0.15309
 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   0.68280   0.71725   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   0.387878
     3  C   -0.027150   0.508956   4.815061   0.488800  -0.030713  -0.025273
     4  C   -0.009776  -0.026980   0.488800   4.778705   0.488325   0.001331
     5  C   -0.026980  -0.010504  -0.030713   0.488325   4.810689   0.000032
     6  H   -0.024562   0.387878  -0.025273   0.001331   0.000032   0.586988
     7  H    0.001335  -0.025206   0.387925  -0.025305   0.001342  -0.003825
     8  H    0.001331   0.000032   0.001346  -0.024562   0.387878   0.000002
     9  C    0.000016   0.000818  -0.028765   0.411854  -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    0.411854  -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  -0.030713  -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   0.411854  -0.023794  -0.003533  -0.026070
     5  C    0.001342   0.387878  -0.024071  -0.003969  -0.000563   0.001086
     6  H   -0.003825   0.000002  -0.000015   0.000000   0.000000  -0.000002
     7  H    0.588891  -0.000034  -0.003903   0.000029   0.000001   0.001033
     8  H   -0.000034   0.586988  -0.003040  -0.000607   0.000563   0.000019
     9  C   -0.003903  -0.003040   4.798255   0.586099  -0.023816   0.386256
    10  C    0.000029  -0.000607   0.586099   4.849812   0.385951  -0.027659
    11  H    0.000001   0.000563  -0.023816   0.385951   0.586747   0.002044
    12  H    0.001033   0.000019   0.386256  -0.027659   0.002044   0.595452
    13  H   -0.000002  -0.000017  -0.024045   0.388264  -0.023726  -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  -0.025273   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   0.411854  -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    0.388264   0.000000   0.000000   0.000000   0.000000   0.000000
    11  H   -0.023726   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   4.798255   0.386256   0.586099  -0.023816  -0.024045
    15  H    0.000000   0.386256   0.595452  -0.027659   0.002044  -0.005090
    16  C    0.000000   0.586099  -0.027659   4.849812   0.385951   0.388264
    17  H    0.000000  -0.023816   0.002044   0.385951   0.586747  -0.023726
    18  H    0.000000  -0.024045  -0.005090   0.388264  -0.023726   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   -0.030713   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   -0.025273  -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    4.815061   0.387925
    20  H    0.387925   0.588891
 Mulliken charges:
               1
     1  C   -0.004514
     2  C   -0.077154
     3  C   -0.076609
     4  C   -0.004514
     5  C   -0.077154
     6  H    0.079217
     7  H    0.077690
     8  H    0.079217
     9  C   -0.076379
    10  C   -0.154814
    11  H    0.076330
    12  H    0.076887
    13  H    0.079346
    14  C   -0.076379
    15  H    0.076887
    16  C   -0.154814
    17  H    0.076330
    18  H    0.079346
    19  C   -0.076609
    20  H    0.077690
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.004514
     2  C    0.002064
     3  C    0.001081
     4  C   -0.004514
     5  C    0.002064
     9  C    0.000508
    10  C    0.000861
    14  C    0.000508
    16  C    0.000861
    19  C    0.001081
 Electronic spatial extent (au):  <R**2>=           1861.7253
 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=            -50.7166   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=           -330.0937 YYYY=          -1861.9922 ZZZZ=            -47.6115 XXXY=             13.8196
 XXXZ=              0.0000 YYYX=              8.0840 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=           -367.7211 XXZZ=            -72.2589 YYZZ=           -367.5321
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              5.8264
 N-N= 4.458994788941D+02 E-N=-1.776414994846D+03  KE= 3.758473515297D+02
 Symmetry AG   KE= 1.814054793550D+02
 Symmetry BG   KE= 7.823289990370D+00
 Symmetry AU   KE= 4.696945301501D+00
 Symmetry BU   KE= 1.819216368829D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Sep  1 17:06:28 2014, MaxMem=   131072000 cpu:         0.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:06:29 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 17:06:29 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 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=    2127 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 17:06:30 2014, MaxMem=   131072000 cpu:         1.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        = 3.55271368D-15 1.04360964D-14 0.00000000D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000037299   -0.000032086    0.000000000
      2        6          -0.000027340   -0.000032536    0.000000000
      3        6           0.000004605    0.000016309    0.000000000
      4        6          -0.000037299    0.000032086    0.000000000
      5        6           0.000027340    0.000032536    0.000000000
      6        1           0.000009913    0.000004289    0.000000000
      7        1          -0.000004558   -0.000007141    0.000000000
      8        1          -0.000009913   -0.000004289    0.000000000
      9        6           0.000026774   -0.000054424    0.000000000
     10        6           0.000013210    0.000017060    0.000000000
     11        1          -0.000013804    0.000013112    0.000000000
     12        1          -0.000011940    0.000001292    0.000000000
     13        1          -0.000007406   -0.000004107    0.000000000
     14        6          -0.000026774    0.000054424    0.000000000
     15        1           0.000011940   -0.000001292    0.000000000
     16        6          -0.000013210   -0.000017060    0.000000000
     17        1           0.000013804   -0.000013112    0.000000000
     18        1           0.000007406    0.000004107    0.000000000
     19        6          -0.000004605   -0.000016309    0.000000000
     20        1           0.000004558    0.000007141    0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000054424 RMS     0.000017725
 Leave Link  716 at Mon Sep  1 17:06:30 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000035600 RMS     0.000010645
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point     1 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10705D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00798   0.01253   0.01495   0.01682   0.01800
     Eigenvalues ---    0.01852   0.01866   0.01887   0.01927   0.01934
     Eigenvalues ---    0.01966   0.01975   0.02826   0.02826   0.02826
     Eigenvalues ---    0.02826   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.22000   0.22000   0.22000   0.22948
     Eigenvalues ---    0.24000   0.25000   0.25000   0.32630   0.32630
     Eigenvalues ---    0.33638   0.33638   0.33830   0.33830   0.33946
     Eigenvalues ---    0.33946   0.34102   0.34102   0.34129   0.34129
     Eigenvalues ---    0.39143   0.39744   0.42094   0.42287   0.43758
     Eigenvalues ---    0.45262   0.56260   0.562601000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.80837873D-08 EMin= 7.97602396D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00013260 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 6.67D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 1.01D-12 for atom    18.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68559   0.00001   0.00000   0.00003   0.00003   2.68561
    R2        2.83007  -0.00003   0.00000  -0.00010  -0.00010   2.82997
    R3        2.68803   0.00001   0.00000   0.00002   0.00002   2.68806
    R4        2.64973   0.00002   0.00000   0.00005   0.00005   2.64977
    R5        2.07422  -0.00001   0.00000  -0.00003  -0.00003   2.07419
    R6        2.68803   0.00001   0.00000   0.00002   0.00002   2.68806
    R7        2.07617   0.00000   0.00000   0.00001   0.00001   2.07618
    R8        2.68559   0.00001   0.00000   0.00003   0.00003   2.68561
    R9        2.83007  -0.00003   0.00000  -0.00010  -0.00010   2.82997
   R10        2.07422  -0.00001   0.00000  -0.00003  -0.00003   2.07419
   R11        2.64973   0.00002   0.00000   0.00005   0.00005   2.64977
   R12        2.54029   0.00002   0.00000   0.00004   0.00004   2.54033
   R13        2.07946   0.00001   0.00000   0.00003   0.00003   2.07949
   R14        2.07113  -0.00001   0.00000  -0.00003  -0.00003   2.07110
   R15        2.07158   0.00000   0.00000  -0.00001  -0.00001   2.07157
   R16        2.07946   0.00001   0.00000   0.00003   0.00003   2.07949
   R17        2.54029   0.00002   0.00000   0.00004   0.00004   2.54033
   R18        2.07113  -0.00001   0.00000  -0.00003  -0.00003   2.07110
   R19        2.07158   0.00000   0.00000  -0.00001  -0.00001   2.07157
   R20        2.07617   0.00000   0.00000   0.00001   0.00001   2.07618
    A1        2.14744  -0.00001   0.00000  -0.00002  -0.00002   2.14742
    A2        2.05581   0.00000   0.00000   0.00001   0.00001   2.05581
    A3        2.07994   0.00000   0.00000   0.00001   0.00001   2.07995
    A4        2.10935  -0.00001   0.00000  -0.00004  -0.00004   2.10932
    A5        2.09029   0.00000   0.00000   0.00002   0.00002   2.09030
    A6        2.08355   0.00000   0.00000   0.00002   0.00002   2.08357
    A7        2.11803   0.00001   0.00000   0.00003   0.00003   2.11806
    A8        2.08792  -0.00001   0.00000  -0.00005  -0.00005   2.08786
    A9        2.07724   0.00000   0.00000   0.00002   0.00002   2.07726
   A10        2.05581   0.00000   0.00000   0.00001   0.00001   2.05581
   A11        2.07994   0.00000   0.00000   0.00001   0.00001   2.07995
   A12        2.14744  -0.00001   0.00000  -0.00002  -0.00002   2.14742
   A13        2.09029   0.00000   0.00000   0.00002   0.00002   2.09030
   A14        2.10935  -0.00001   0.00000  -0.00004  -0.00004   2.10932
   A15        2.08355   0.00000   0.00000   0.00002   0.00002   2.08357
   A16        2.20947   0.00004   0.00000   0.00016   0.00016   2.20963
   A17        1.99724  -0.00002   0.00000  -0.00007  -0.00007   1.99717
   A18        2.07647  -0.00002   0.00000  -0.00009  -0.00009   2.07638
   A19        2.14059   0.00002   0.00000   0.00010   0.00010   2.14069
   A20        2.11583  -0.00001   0.00000  -0.00007  -0.00007   2.11576
   A21        2.02676   0.00000   0.00000  -0.00003  -0.00003   2.02673
   A22        1.99724  -0.00002   0.00000  -0.00007  -0.00007   1.99717
   A23        2.20947   0.00004   0.00000   0.00016   0.00016   2.20963
   A24        2.07647  -0.00002   0.00000  -0.00009  -0.00009   2.07638
   A25        2.14059   0.00002   0.00000   0.00010   0.00010   2.14069
   A26        2.11583  -0.00001   0.00000  -0.00007  -0.00007   2.11576
   A27        2.02676   0.00000   0.00000  -0.00003  -0.00003   2.02673
   A28        2.11803   0.00001   0.00000   0.00003   0.00003   2.11806
   A29        2.07724   0.00000   0.00000   0.00002   0.00002   2.07726
   A30        2.08792  -0.00001   0.00000  -0.00005  -0.00005   2.08786
    D1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    D2        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    D3        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    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        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    D7        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    D8        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    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        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D13        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D14        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   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        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D18        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D19        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D20        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D21        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D22        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D23        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D24        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D25        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D26        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D27        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D28        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D29        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D30        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D31        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D32        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D33        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D34        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D35        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D36        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D37        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D38        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D39        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
   D40        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
         Item               Value     Threshold  Converged?
 Maximum Force            0.000036     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.000667     0.001800     YES
 RMS     Displacement     0.000133     0.001200     YES
 Predicted change in Energy=-1.904189D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4212         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4976         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4224         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4022         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0976         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4224         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0987         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4212         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.4976         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.0976         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4022         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3443         -DE/DX =    0.0                 !
 ! R13   R(9,12)                 1.1004         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.096          -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0962         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1004         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3443         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0987         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             123.0393         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.789          -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1718         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.8571         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7645         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3784         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.3539         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6288         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.0173         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              117.789          -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              119.1718         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              123.0393         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.7645         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.8571         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.3784         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             126.5934         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             114.4334         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            118.9732         -DE/DX =    0.0                 !
 ! A19   A(9,10,11)            122.647          -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.2283         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.1247         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4334         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.5934         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9732         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.647          -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2283         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1247         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.3539         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.0173         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6288         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           180.0            -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.0            -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)             0.0            -DE/DX =    0.0                 !
 ! D4    D(19,1,2,6)           180.0            -DE/DX =    0.0                 !
 ! D5    D(2,1,14,15)          180.0            -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)            0.0            -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.0            -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)         180.0            -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)             0.0            -DE/DX =    0.0                 !
 ! D10   D(2,1,19,20)          180.0            -DE/DX =    0.0                 !
 ! D11   D(14,1,19,5)          180.0            -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.0            -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)              0.0            -DE/DX =    0.0                 !
 ! D14   D(1,2,3,7)            180.0            -DE/DX =    0.0                 !
 ! D15   D(6,2,3,4)            180.0            -DE/DX =    0.0                 !
 ! D16   D(6,2,3,7)              0.0            -DE/DX =    0.0                 !
 ! D17   D(2,3,4,5)              0.0            -DE/DX =    0.0                 !
 ! D18   D(2,3,4,9)            180.0            -DE/DX =    0.0                 !
 ! D19   D(7,3,4,5)            180.0            -DE/DX =    0.0                 !
 ! D20   D(7,3,4,9)              0.0            -DE/DX =    0.0                 !
 ! D21   D(3,4,5,8)            180.0            -DE/DX =    0.0                 !
 ! D22   D(3,4,5,19)             0.0            -DE/DX =    0.0                 !
 ! D23   D(9,4,5,8)              0.0            -DE/DX =    0.0                 !
 ! D24   D(9,4,5,19)           180.0            -DE/DX =    0.0                 !
 ! D25   D(3,4,9,10)           180.0            -DE/DX =    0.0                 !
 ! D26   D(3,4,9,12)             0.0            -DE/DX =    0.0                 !
 ! D27   D(5,4,9,10)             0.0            -DE/DX =    0.0                 !
 ! D28   D(5,4,9,12)           180.0            -DE/DX =    0.0                 !
 ! D29   D(4,5,19,1)             0.0            -DE/DX =    0.0                 !
 ! D30   D(4,5,19,20)          180.0            -DE/DX =    0.0                 !
 ! D31   D(8,5,19,1)           180.0            -DE/DX =    0.0                 !
 ! D32   D(8,5,19,20)            0.0            -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)            0.0            -DE/DX =    0.0                 !
 ! D34   D(4,9,10,13)          180.0            -DE/DX =    0.0                 !
 ! D35   D(12,9,10,11)         180.0            -DE/DX =    0.0                 !
 ! D36   D(12,9,10,13)           0.0            -DE/DX =    0.0                 !
 ! D37   D(1,14,16,17)           0.0            -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         180.0            -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        180.0            -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.03181689 RMS(Int)=  0.04690689
 Iteration  2 RMS(Cart)=  0.01439254 RMS(Int)=  0.04413961
 Iteration  3 RMS(Cart)=  0.00647557 RMS(Int)=  0.04314376
 Iteration  4 RMS(Cart)=  0.00292989 RMS(Int)=  0.04274893
 Iteration  5 RMS(Cart)=  0.00132802 RMS(Int)=  0.04258183
 Iteration  6 RMS(Cart)=  0.00060230 RMS(Int)=  0.04250853
 Iteration  7 RMS(Cart)=  0.00027322 RMS(Int)=  0.04247580
 Iteration  8 RMS(Cart)=  0.00012395 RMS(Int)=  0.04246105
 Iteration  9 RMS(Cart)=  0.00005623 RMS(Int)=  0.04245438
 Iteration 10 RMS(Cart)=  0.00002551 RMS(Int)=  0.04245136
 Iteration 11 RMS(Cart)=  0.00001158 RMS(Int)=  0.04244999
 Iteration 12 RMS(Cart)=  0.00000525 RMS(Int)=  0.04244937
 Iteration 13 RMS(Cart)=  0.00000238 RMS(Int)=  0.04244909
 Iteration 14 RMS(Cart)=  0.00000108 RMS(Int)=  0.04244896
 Iteration 15 RMS(Cart)=  0.00000049 RMS(Int)=  0.04244890
 Iteration  1 RMS(Cart)=  0.03188244 RMS(Int)=  0.03029253
 Iteration  2 RMS(Cart)=  0.03199394 RMS(Int)=  0.02823348
 Iteration  3 RMS(Cart)=  0.02884904 RMS(Int)=  0.03207503
 Iteration  4 RMS(Cart)=  0.01590110 RMS(Int)=  0.03595584
 Iteration  5 RMS(Cart)=  0.00872291 RMS(Int)=  0.03845129
 Iteration  6 RMS(Cart)=  0.00477168 RMS(Int)=  0.03990329
 Iteration  7 RMS(Cart)=  0.00260608 RMS(Int)=  0.04071909
 Iteration  8 RMS(Cart)=  0.00142205 RMS(Int)=  0.04117057
 Iteration  9 RMS(Cart)=  0.00077558 RMS(Int)=  0.04141861
 Iteration 10 RMS(Cart)=  0.00042289 RMS(Int)=  0.04155438
 Iteration 11 RMS(Cart)=  0.00023054 RMS(Int)=  0.04162856
 Iteration 12 RMS(Cart)=  0.00012568 RMS(Int)=  0.04166904
 Iteration 13 RMS(Cart)=  0.00006851 RMS(Int)=  0.04169112
 Iteration 14 RMS(Cart)=  0.00003734 RMS(Int)=  0.04170316
 Iteration 15 RMS(Cart)=  0.00002035 RMS(Int)=  0.04170972
 Iteration 16 RMS(Cart)=  0.00001109 RMS(Int)=  0.04171330
 Iteration 17 RMS(Cart)=  0.00000605 RMS(Int)=  0.04171525
 Iteration 18 RMS(Cart)=  0.00000330 RMS(Int)=  0.04171631
 Iteration 19 RMS(Cart)=  0.00000180 RMS(Int)=  0.04171689
 Iteration 20 RMS(Cart)=  0.00000098 RMS(Int)=  0.04171721
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:06:30 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        0.274083   -1.406440    0.046764
      2          6           0       -1.055082   -0.908407    0.015068
      3          6           0       -1.309511    0.468649    0.090784
      4          6           0       -0.257715    1.417313    0.243930
      5          6           0        1.073534    0.916523    0.213209
      6          1           0       -1.896558   -1.607304   -0.080167
      7          1           0       -2.346158    0.829679    0.042709
      8          1           0        1.917168    1.617347    0.258812
      9          6           0       -0.581915    2.878715    0.198338
     10          6           0        0.239406    3.860231   -0.234382
     11          1           0        1.296121    3.687791   -0.480648
     12          1           0       -1.652154    3.120934    0.285563
     13          1           0       -0.119876    4.888948   -0.360500
     14          6           0        0.603028   -2.865476   -0.032433
     15          1           0        1.679683   -3.091272   -0.003609
     16          6           0       -0.272931   -3.880784   -0.131793
     17          1           0       -1.357336   -3.725169   -0.165370
     18          1           0        0.066967   -4.921795   -0.184086
     19          6           0        1.330499   -0.460081    0.138590
     20          1           0        2.368748   -0.819402    0.139220
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.419761   0.000000
     3  C    2.454723   1.402409   0.000000
     4  C    2.880150   2.469239   1.424672   0.000000
     5  C    2.462312   2.810806   2.427855   1.422658   0.000000
     6  H    2.183607   1.098002   2.164123   3.455308   3.908608
     7  H    3.444693   2.165314   1.098768   2.178853   3.425041
     8  H    3.447895   3.908083   3.429169   2.184113   1.097703
     9  C    4.372443   3.820964   2.519797   1.497625   2.567281
    10  C    5.274284   4.947507   3.742686   2.538457   3.092172
    11  H    5.222443   5.186417   4.180756   2.845082   2.865469
    12  H    4.925904   4.082310   2.681410   2.201936   3.506286
    13  H    6.320836   5.884299   4.599774   3.526554   4.187305
    14  C    1.497752   2.565483   3.845696   4.377160   3.819061
    15  H    2.194745   3.499169   4.649433   4.913463   4.059168
    16  C    2.540371   3.077069   4.476786   5.311424   4.994612
    17  H    2.843068   2.838673   4.201906   5.274639   5.253357
    18  H    3.529010   4.172043   5.570200   6.361831   5.937758
    19  C    1.421282   2.430483   2.799014   2.461327   1.402369
    20  H    2.177334   3.427236   3.897565   3.451400   2.167138
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481153   0.000000
     8  H    5.005775   4.340861   0.000000
     9  C    4.682970   2.708380   2.800022   0.000000
    10  C    5.871972   3.993265   2.844056   1.350996   0.000000
    11  H    6.196097   4.659282   2.284565   2.154680   1.098648
    12  H    4.748655   2.406340   3.873183   1.100767   2.096401
    13  H    6.740658   4.647212   3.903392   2.137011   1.096926
    14  C    2.798787   4.728373   4.680543   5.869674   6.738556
    15  H    3.872663   5.619911   4.721902   6.387202   7.102890
    16  C    2.794198   5.149484   5.931151   6.774606   7.758629
    17  H    2.187093   4.665587   6.280509   6.659192   7.751945
    18  H    3.853840   6.241318   6.810270   7.836788   8.783863
    19  C    3.431891   3.897497   2.162023   3.848176   4.471543
    20  H    4.343012   4.995911   2.481123   4.731382   5.154866
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.098504   0.000000
    13  H    1.860714   2.427168   0.000000
    14  C    6.605042   6.405004   7.794953   0.000000
    15  H    6.806642   7.055229   8.188387   1.100454   0.000000
    16  C    7.737374   7.148462   8.774049   1.344630   2.110086
    17  H    7.879861   6.867270   8.704734   2.144709   3.106683
    18  H    8.701939   8.237805   9.814107   2.130448   2.446271
    19  C    4.193982   4.662778   5.564602   2.518806   2.658065
    20  H    4.674351   5.631635   6.247257   2.708071   2.378362
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096028   0.000000
    18  H    1.096343   1.860350   0.000000
    19  C    3.787519   4.240006   4.648389   0.000000
    20  H    4.052651   4.734972   4.715119   1.098668   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 Omega: Change in point group or standard orientation.

 Old FWG=C02H [SGH(C10H10)]
 New FWG=C01  [X(C10H10)]
 RotChk:  IX=2 Diff= 1.98D+00
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.413528    0.239271    0.017925
      2          6           0        0.885895   -1.078561   -0.007423
      3          6           0       -0.497163   -1.301286    0.058117
      4          6           0       -1.423124   -0.227163    0.194304
      5          6           0       -0.892146    1.092173    0.157248
      6          1           0        1.566410   -1.936321   -0.089626
      7          1           0       -0.881082   -2.329905    0.015238
      8          1           0       -1.574107    1.951721    0.189786
      9          6           0       -2.891024   -0.518746    0.138361
     10          6           0       -3.849938    0.320845   -0.309701
     11          1           0       -3.651540    1.371329   -0.562978
     12          1           0       -3.158104   -1.582499    0.232099
     13          1           0       -4.885372   -0.016220   -0.442036
     14          6           0        2.880254    0.534616   -0.050971
     15          1           0        3.130051    1.606116   -0.028867
     16          6           0        3.876345   -0.364775   -0.134209
     17          1           0        3.696575   -1.445643   -0.160380
     18          1           0        4.925183   -0.048847   -0.180005
     19          6           0        0.490508    1.317452    0.092779
     20          1           0        0.873168    2.347317    0.088189
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.5456902      0.6861959      0.6007300
 Leave Link  202 at Mon Sep  1 17:06:30 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.8723112313 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=   20 SFac= 1.00D+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 17:06:30 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:06:30 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:06:30 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.715143    0.001102   -0.000873   -0.698977 Ang=  88.69 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.202679592496    
 Leave Link  401 at Mon Sep  1 17:06:31 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.222725679647    
 DIIS: error= 2.13D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.222725679647     IErMin= 1 ErrMin= 2.13D-02
 ErrMax= 2.13D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-02 BMatP= 2.51D-02
 IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.80D-03 MaxDP=1.29D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.251389375584     Delta-E=       -0.028663695938 Rises=F Damp=F
 DIIS: error= 1.68D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.251389375584     IErMin= 2 ErrMin= 1.68D-02
 ErrMax= 1.68D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-02 BMatP= 2.51D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.000D+00 0.100D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=7.76D-03 MaxDP=9.48D-02 DE=-2.87D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.280873393055     Delta-E=       -0.029484017470 Rises=F Damp=F
 DIIS: error= 1.08D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.280873393055     IErMin= 3 ErrMin= 1.08D-02
 ErrMax= 1.08D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 2.51D-02
 IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01
 Coeff-Com:  0.720D-01 0.369D+00 0.559D+00
 Coeff-En:   0.000D+00 0.233D+00 0.767D+00
 Coeff:      0.642D-01 0.354D+00 0.582D+00
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=3.78D-03 MaxDP=6.46D-02 DE=-2.95D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.299709470355     Delta-E=       -0.018836077300 Rises=F Damp=F
 DIIS: error= 8.60D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299709470355     IErMin= 4 ErrMin= 8.60D-03
 ErrMax= 8.60D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-03 BMatP= 1.79D-02
 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.60D-02
 Coeff-Com:  0.709D-02 0.189D+00 0.372D+00 0.432D+00
 Coeff-En:   0.000D+00 0.000D+00 0.795D-01 0.920D+00
 Coeff:      0.648D-02 0.173D+00 0.347D+00 0.474D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.56D-03 MaxDP=3.75D-02 DE=-1.88D-02 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.304178195386     Delta-E=       -0.004468725031 Rises=F Damp=F
 DIIS: error= 2.55D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.304178195386     IErMin= 5 ErrMin= 2.55D-03
 ErrMax= 2.55D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 3.80D-03
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02
 Coeff-Com: -0.169D-02 0.142D-01 0.454D-01 0.235D+00 0.707D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.558D-01 0.944D+00
 Coeff:     -0.165D-02 0.139D-01 0.443D-01 0.231D+00 0.713D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.80D-04 MaxDP=9.53D-03 DE=-4.47D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.304516727079     Delta-E=       -0.000338531693 Rises=F Damp=F
 DIIS: error= 4.00D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.304516727079     IErMin= 6 ErrMin= 4.00D-04
 ErrMax= 4.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 2.79D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03
 Coeff-Com: -0.111D-02-0.541D-03 0.842D-02 0.111D+00 0.406D+00 0.476D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.110D-02-0.539D-03 0.839D-02 0.111D+00 0.404D+00 0.478D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.53D-05 MaxDP=1.56D-03 DE=-3.39D-04 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.304536347381     Delta-E=       -0.000019620302 Rises=F Damp=F
 DIIS: error= 6.36D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.304536347381     IErMin= 7 ErrMin= 6.36D-05
 ErrMax= 6.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.540D-03-0.395D-03 0.354D-02 0.510D-01 0.186D+00 0.233D+00
 Coeff-Com:  0.527D+00
 Coeff:     -0.540D-03-0.395D-03 0.354D-02 0.510D-01 0.186D+00 0.233D+00
 Coeff:      0.527D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=2.55D-04 DE=-1.96D-05 OVMax= 0.00D+00

 Cycle   8  Pass 0  IDiag  1:
 E= -382.304536499710     Delta-E=       -0.000000152329 Rises=F Damp=F
 DIIS: error= 3.24D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.304536499710     IErMin= 8 ErrMin= 3.24D-05
 ErrMax= 3.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.998D-04-0.118D-03 0.401D-03 0.792D-02 0.285D-01 0.422D-01
 Coeff-Com:  0.323D+00 0.598D+00
 Coeff:     -0.998D-04-0.118D-03 0.401D-03 0.792D-02 0.285D-01 0.422D-01
 Coeff:      0.323D+00 0.598D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.32D-06 MaxDP=1.14D-04 DE=-1.52D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -382.304555959594     Delta-E=       -0.000019459884 Rises=F Damp=F
 DIIS: error= 6.56D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.304555959594     IErMin= 1 ErrMin= 6.56D-06
 ErrMax= 6.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-09 BMatP= 3.67D-09
 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=4.32D-06 MaxDP=1.14D-04 DE=-1.95D-05 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.304555956615     Delta-E=        0.000000002979 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.304555959594     IErMin= 1 ErrMin= 6.56D-06
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 3.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.575D+00 0.425D+00
 Coeff:      0.575D+00 0.425D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=4.67D-05 DE= 2.98D-09 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.304555964811     Delta-E=       -0.000000008196 Rises=F Damp=F
 DIIS: error= 3.27D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.304555964811     IErMin= 3 ErrMin= 3.27D-06
 ErrMax= 3.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 3.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D+00 0.232D+00 0.570D+00
 Coeff:      0.198D+00 0.232D+00 0.570D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.06D-07 MaxDP=1.07D-05 DE=-8.20D-09 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.304555965285     Delta-E=       -0.000000000474 Rises=F Damp=F
 DIIS: error= 6.54D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.304555965285     IErMin= 4 ErrMin= 6.54D-07
 ErrMax= 6.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 3.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.451D-02 0.410D-01 0.268D+00 0.696D+00
 Coeff:     -0.451D-02 0.410D-01 0.268D+00 0.696D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=2.59D-06 DE=-4.74D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.304555965328     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.304555965328     IErMin= 5 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 3.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.893D-02 0.147D-01 0.125D+00 0.377D+00 0.493D+00
 Coeff:     -0.893D-02 0.147D-01 0.125D+00 0.377D+00 0.493D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.09D-08 MaxDP=9.14D-07 DE=-4.30D-11 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.304555965331     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 4.27D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.304555965331     IErMin= 6 ErrMin= 4.27D-08
 ErrMax= 4.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-14 BMatP= 3.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-02 0.386D-02 0.366D-01 0.118D+00 0.217D+00 0.628D+00
 Coeff:     -0.337D-02 0.386D-02 0.366D-01 0.118D+00 0.217D+00 0.628D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=9.98D-09 MaxDP=2.77D-07 DE=-3.75D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.304555965     A.U. after   14 cycles
            NFock= 14  Conv=0.10D-07     -V/T= 2.0172
 KE= 3.758381866183D+02 PE=-1.776367345991D+03 EE= 5.723522921756D+02
 Leave Link  502 at Mon Sep  1 17:06:43 2014, MaxMem=   131072000 cpu:        11.8
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:06:43 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 17:06:43 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:06:46 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.18447417D-02-4.45533019D-03-6.66292108D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000344033   -0.000685433   -0.000020257
      2        6          -0.000876249    0.000510929   -0.000492567
      3        6          -0.001771277    0.001738417    0.007027059
      4        6           0.002311870   -0.004514534   -0.011808117
      5        6           0.000490206    0.001995211    0.004902635
      6        1           0.000145935    0.000408249   -0.000343187
      7        1          -0.000191948   -0.000151362    0.000891770
      8        1           0.000104727    0.000302708    0.001327715
      9        6          -0.000222471    0.005790549   -0.017477958
     10        6           0.000523056   -0.004786735    0.005986928
     11        1          -0.001345556   -0.000138736    0.001826504
     12        1           0.000182671   -0.000862370    0.007673408
     13        1          -0.000262036   -0.000385628    0.000770247
     14        6          -0.000250655   -0.000226916    0.000136876
     15        1          -0.000009032   -0.000038350   -0.000002804
     16        6           0.000273768    0.000318043    0.000069437
     17        1           0.000024835    0.000026612    0.000037496
     18        1           0.000013662    0.000099889   -0.000025958
     19        6           0.000478359    0.000398513   -0.000372313
     20        1           0.000036100    0.000200941   -0.000106914
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.017477958 RMS     0.003460423
 Leave Link  716 at Mon Sep  1 17:06:46 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007267383 RMS     0.001733257
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point     2 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14000D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00798   0.01295   0.01496   0.01774   0.01803
     Eigenvalues ---    0.01852   0.01871   0.01887   0.01928   0.01935
     Eigenvalues ---    0.01966   0.01976   0.02826   0.02826   0.02826
     Eigenvalues ---    0.02826   0.15647   0.15999   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.21975   0.22000   0.22103   0.22890
     Eigenvalues ---    0.23900   0.24551   0.24996   0.32630   0.32630
     Eigenvalues ---    0.33638   0.33638   0.33830   0.33830   0.33946
     Eigenvalues ---    0.33946   0.34102   0.34102   0.34129   0.34129
     Eigenvalues ---    0.39130   0.39706   0.42089   0.42283   0.43758
     Eigenvalues ---    0.45262   0.56260   0.562601000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.52359944D-03 EMin= 7.97602396D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05135310 RMS(Int)=  0.00945687
 Iteration  2 RMS(Cart)=  0.01322753 RMS(Int)=  0.00104079
 Iteration  3 RMS(Cart)=  0.00023118 RMS(Int)=  0.00101056
 Iteration  4 RMS(Cart)=  0.00000032 RMS(Int)=  0.00101056
 Iteration  1 RMS(Cart)=  0.00014321 RMS(Int)=  0.00007011
 Iteration  2 RMS(Cart)=  0.00007867 RMS(Int)=  0.00007831
 Iteration  3 RMS(Cart)=  0.00004322 RMS(Int)=  0.00008852
 Iteration  4 RMS(Cart)=  0.00002374 RMS(Int)=  0.00009532
 Iteration  5 RMS(Cart)=  0.00001304 RMS(Int)=  0.00009933
 Iteration  6 RMS(Cart)=  0.00000717 RMS(Int)=  0.00010160
 Iteration  7 RMS(Cart)=  0.00000394 RMS(Int)=  0.00010287
 Iteration  8 RMS(Cart)=  0.00000216 RMS(Int)=  0.00010357
 Iteration  9 RMS(Cart)=  0.00000119 RMS(Int)=  0.00010396
 Iteration 10 RMS(Cart)=  0.00000065 RMS(Int)=  0.00010418
 ITry= 1 IFail=0 DXMaxC= 3.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68296   0.00158   0.00000   0.00404   0.00395   2.68691
    R2        2.83034  -0.00017   0.00000  -0.00053  -0.00053   2.82982
    R3        2.68583   0.00108   0.00000   0.00286   0.00279   2.68862
    R4        2.65017  -0.00048   0.00000  -0.00105  -0.00107   2.64910
    R5        2.07492  -0.00034   0.00000  -0.00099  -0.00099   2.07393
    R6        2.69224  -0.00149   0.00000  -0.00383  -0.00375   2.68849
    R7        2.07637   0.00009   0.00000   0.00027   0.00027   2.07664
    R8        2.68843  -0.00114   0.00000  -0.00299  -0.00290   2.68553
    R9        2.83010  -0.00009   0.00000  -0.00028  -0.00028   2.82982
   R10        2.07436   0.00033   0.00000   0.00096   0.00096   2.07531
   R11        2.65009  -0.00042   0.00000  -0.00092  -0.00091   2.64919
   R12        2.55301  -0.00727   0.00000  -0.01281  -0.01281   2.54020
   R13        2.08015   0.00024   0.00000   0.00071   0.00071   2.08086
   R14        2.07614  -0.00168   0.00000  -0.00486  -0.00486   2.07128
   R15        2.07289  -0.00036   0.00000  -0.00105  -0.00105   2.07184
   R16        2.07956   0.00000   0.00000   0.00000   0.00000   2.07956
   R17        2.54098  -0.00055   0.00000  -0.00096  -0.00096   2.54002
   R18        2.07119  -0.00002   0.00000  -0.00007  -0.00007   2.07113
   R19        2.07179  -0.00009   0.00000  -0.00026  -0.00026   2.07153
   R20        2.07618  -0.00003   0.00000  -0.00009  -0.00009   2.07609
    A1        2.14856  -0.00016   0.00000  -0.00131  -0.00122   2.14734
    A2        2.05299   0.00043   0.00000   0.00337   0.00296   2.05595
    A3        2.08152  -0.00027   0.00000  -0.00174  -0.00164   2.07988
    A4        2.10957  -0.00012   0.00000   0.00064   0.00036   2.10993
    A5        2.08992   0.00029   0.00000   0.00110   0.00122   2.09115
    A6        2.08364  -0.00017   0.00000  -0.00165  -0.00153   2.08211
    A7        2.12434  -0.00166   0.00000  -0.00757  -0.00770   2.11665
    A8        2.08454   0.00070   0.00000   0.00308   0.00310   2.08764
    A9        2.07424   0.00096   0.00000   0.00464   0.00466   2.07890
   A10        2.04218   0.00331   0.00000   0.01689   0.01483   2.05701
   A11        2.07909  -0.00041   0.00000   0.00479   0.00267   2.08176
   A12        2.14767  -0.00227   0.00000  -0.00266  -0.00482   2.14285
   A13        2.08694   0.00042   0.00000   0.00158   0.00160   2.08854
   A14        2.11549  -0.00129   0.00000  -0.00598  -0.00603   2.10946
   A15        2.08071   0.00088   0.00000   0.00438   0.00441   2.08512
   A16        2.19825  -0.00054   0.00000   0.00569   0.00082   2.19907
   A17        2.00731  -0.00143   0.00000   0.00406  -0.00091   2.00640
   A18        2.04496   0.00361   0.00000   0.03396   0.02917   2.07413
   A19        2.14420  -0.00057   0.00000  -0.00348  -0.00383   2.14037
   A20        2.11653  -0.00032   0.00000  -0.00193  -0.00229   2.11424
   A21        2.02245   0.00089   0.00000   0.00540   0.00505   2.02750
   A22        1.99695   0.00009   0.00000   0.00047   0.00047   1.99742
   A23        2.20980  -0.00010   0.00000  -0.00045  -0.00045   2.20935
   A24        2.07643   0.00001   0.00000  -0.00002  -0.00002   2.07641
   A25        2.14076  -0.00001   0.00000  -0.00009  -0.00009   2.14067
   A26        2.11593  -0.00004   0.00000  -0.00023  -0.00023   2.11570
   A27        2.02650   0.00005   0.00000   0.00032   0.00032   2.02682
   A28        2.11865  -0.00048   0.00000  -0.00104  -0.00129   2.11736
   A29        2.07679   0.00045   0.00000   0.00185   0.00194   2.07873
   A30        2.08768   0.00003   0.00000  -0.00068  -0.00059   2.08709
    D1       -3.14016  -0.00019   0.00000  -0.00999  -0.01003   3.13300
    D2       -0.00950   0.00010   0.00000  -0.00046  -0.00051  -0.01001
    D3       -0.01505   0.00036   0.00000   0.01296   0.01284  -0.00221
    D4        3.11561   0.00065   0.00000   0.02248   0.02236   3.13797
    D5        3.13321   0.00025   0.00000   0.00862   0.00855  -3.14142
    D6       -0.00838   0.00024   0.00000   0.00814   0.00807  -0.00031
    D7        0.00836  -0.00032   0.00000  -0.01473  -0.01466  -0.00630
    D8       -3.13323  -0.00033   0.00000  -0.01521  -0.01514   3.13482
    D9        0.01433  -0.00044   0.00000  -0.01712  -0.01708  -0.00276
   D10       -3.11500  -0.00083   0.00000  -0.02918  -0.02902   3.13916
   D11        3.14009   0.00009   0.00000   0.00491   0.00488  -3.13822
   D12        0.01076  -0.00030   0.00000  -0.00715  -0.00706   0.00370
   D13       -0.03487   0.00123   0.00000   0.04010   0.03993   0.00506
   D14        3.11908   0.00078   0.00000   0.02596   0.02593  -3.13817
   D15        3.11762   0.00094   0.00000   0.03059   0.03044  -3.13513
   D16       -0.01162   0.00049   0.00000   0.01646   0.01644   0.00483
   D17        0.08255  -0.00244   0.00000  -0.08495  -0.08540  -0.00285
   D18        3.04914   0.00118   0.00000   0.03044   0.03110   3.08024
   D19       -3.07133  -0.00200   0.00000  -0.07090  -0.07149   3.14037
   D20       -0.10474   0.00162   0.00000   0.04448   0.04502  -0.05972
   D21        3.06959   0.00233   0.00000   0.08233   0.08280  -3.13080
   D22       -0.08291   0.00234   0.00000   0.08033   0.08080  -0.00212
   D23        0.11047  -0.00169   0.00000  -0.03890  -0.03898   0.07149
   D24       -3.04203  -0.00168   0.00000  -0.04090  -0.04099  -3.08302
   D25       -2.61800  -0.00661   0.00000   0.00000   0.00001  -2.61799
   D26        0.24241   0.00082   0.00000   0.18944   0.18865   0.43106
   D27        0.33745  -0.00215   0.00000   0.12485   0.12464   0.46208
   D28       -3.08534   0.00528   0.00000   0.31428   0.31328  -2.77205
   D29        0.03629  -0.00108   0.00000  -0.03161  -0.03133   0.00496
   D30       -3.11764  -0.00068   0.00000  -0.01946  -0.01932  -3.13696
   D31       -3.11617  -0.00106   0.00000  -0.03362  -0.03335   3.13367
   D32        0.01309  -0.00067   0.00000  -0.02147  -0.02134  -0.00826
   D33       -0.14362   0.00224   0.00000   0.05828   0.05934  -0.08428
   D34        2.99798   0.00393   0.00000   0.11004   0.11108   3.10906
   D35       -2.99864  -0.00460   0.00000  -0.13040  -0.13144  -3.13008
   D36        0.14295  -0.00290   0.00000  -0.07864  -0.07970   0.06325
   D37        0.00000  -0.00003   0.00000  -0.00071  -0.00071  -0.00071
   D38       -3.14159  -0.00002   0.00000  -0.00059  -0.00059   3.14100
   D39        3.14159  -0.00004   0.00000  -0.00121  -0.00121   3.14039
   D40        0.00000  -0.00003   0.00000  -0.00109  -0.00109  -0.00109
         Item               Value     Threshold  Converged?
 Maximum Force            0.007267     0.000450     NO 
 RMS     Force            0.001400     0.000300     NO 
 Maximum Displacement     0.382225     0.001800     NO 
 RMS     Displacement     0.063100     0.001200     NO 
 Predicted change in Energy=-2.818307D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:06:46 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        0.274581   -1.404983    0.034708
      2          6           0       -1.056630   -0.907976   -0.015529
      3          6           0       -1.314183    0.468213    0.054739
      4          6           0       -0.256558    1.412499    0.172161
      5          6           0        1.074324    0.916445    0.219837
      6          1           0       -1.896901   -1.607342   -0.111895
      7          1           0       -2.351454    0.829137    0.017232
      8          1           0        1.912783    1.618525    0.320500
      9          6           0       -0.576663    2.875339    0.163895
     10          6           0        0.222537    3.856433   -0.289589
     11          1           0        1.245516    3.672212   -0.637376
     12          1           0       -1.597974    3.129317    0.487827
     13          1           0       -0.105615    4.902531   -0.285175
     14          6           0        0.603822   -2.864571   -0.025564
     15          1           0        1.679514   -3.091190    0.024718
     16          6           0       -0.271061   -3.879497   -0.131211
     17          1           0       -1.354521   -3.723086   -0.184618
     18          1           0        0.068760   -4.921027   -0.168720
     19          6           0        1.331443   -0.460161    0.155498
     20          1           0        2.368282   -0.820818    0.198563
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421852   0.000000
     3  C    2.456305   1.401844   0.000000
     4  C    2.870401   2.461696   1.422686   0.000000
     5  C    2.462293   2.815115   2.435802   1.421122   0.000000
     6  H    2.185813   1.097476   2.162233   3.448311   3.912509
     7  H    3.447848   2.166842   1.098911   2.180116   3.432874
     8  H    3.450649   3.913252   3.436155   2.184146   1.098209
     9  C    4.366058   3.817858   2.519942   1.497477   2.562450
    10  C    5.271657   4.940746   3.736322   2.532895   3.102996
    11  H    5.212707   5.163787   4.158929   2.831586   2.891085
    12  H    4.926627   4.104407   2.711011   2.201478   3.479913
    13  H    6.327053   5.893991   4.608617   3.523104   4.187621
    14  C    1.497474   2.566216   3.846119   4.367227   3.818072
    15  H    2.194818   3.500646   4.651071   4.904419   4.057766
    16  C    2.539385   3.075782   4.474959   5.300704   4.993431
    17  H    2.841774   2.835872   4.198321   5.263748   5.252439
    18  H    3.527933   4.170677   5.568336   6.351029   5.936178
    19  C    1.422756   2.435710   2.805595   2.455377   1.401889
    20  H    2.179835   3.432704   3.904207   3.446474   2.166302
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481878   0.000000
     8  H    5.010677   4.347278   0.000000
     9  C    4.681188   2.712626   2.793108   0.000000
    10  C    5.863141   3.985485   2.870082   1.344215   0.000000
    11  H    6.166409   4.631391   2.362288   2.144150   1.096074
    12  H    4.783823   2.465770   3.825690   1.101142   2.108870
    13  H    6.754049   4.661307   3.901982   2.129097   1.096369
    14  C    2.800302   4.730641   4.683085   5.863105   6.736985
    15  H    3.874431   5.622963   4.724755   6.380374   7.105704
    16  C    2.793997   5.149884   5.933082   6.768182   7.753279
    17  H    2.185369   4.664477   6.281976   6.653250   7.742560
    18  H    3.853253   6.241506   6.812158   7.830104   8.779638
    19  C    3.436529   3.904502   2.164744   3.842720   4.478923
    20  H    4.348194   5.003113   2.484500   4.726043   5.169061
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105841   0.000000
    13  H    1.860990   2.443144   0.000000
    14  C    6.596637   6.406104   7.803753   0.000000
    15  H    6.809576   7.046354   8.196480   1.100453   0.000000
    16  C    7.719101   7.160124   8.784935   1.344120   2.109618
    17  H    7.852109   6.889621   8.716142   2.144167   3.106201
    18  H    8.686089   8.247247   9.825795   2.129741   2.445455
    19  C    4.208627   4.645027   5.569361   2.518611   2.657173
    20  H    4.706030   5.605214   6.253870   2.709332   2.378910
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095993   0.000000
    18  H    1.096207   1.860388   0.000000
    19  C    3.787095   4.239901   4.647452   0.000000
    20  H    4.053444   4.735953   4.715338   1.098619   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.82D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.411808    0.239338    0.010973
      2          6           0        0.883713   -1.080557   -0.014683
      3          6           0       -0.498424   -1.304202    0.054922
      4          6           0       -1.417920   -0.222510    0.147147
      5          6           0       -0.890776    1.097025    0.170245
      6          1           0        1.563409   -1.938815   -0.091245
      7          1           0       -0.883586   -2.333242    0.036679
      8          1           0       -1.573244    1.953623    0.251127
      9          6           0       -2.887866   -0.508220    0.139122
     10          6           0       -3.848118    0.304546   -0.334418
     11          1           0       -3.638504    1.315701   -0.701848
     12          1           0       -3.167090   -1.516548    0.482374
     13          1           0       -4.901679    0.001245   -0.327845
     14          6           0        2.878975    0.532876   -0.049722
     15          1           0        3.130729    1.603734   -0.020044
     16          6           0        3.873359   -0.367586   -0.133537
     17          1           0        3.691622   -1.447923   -0.165889
     18          1           0        4.922752   -0.053181   -0.173451
     19          6           0        0.491746    1.320347    0.106579
     20          1           0        0.876610    2.349073    0.130386
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.5391901      0.6867432      0.6015879
 Leave Link  202 at Mon Sep  1 17:06:46 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.9942226923 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=   20 SFac= 1.00D+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 17:06:46 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:06:47 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:06:47 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001544   -0.000014    0.000188 Ang=   0.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.205308957688    
 Leave Link  401 at Mon Sep  1 17:06:47 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.296721854427    
 DIIS: error= 6.61D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.296721854427     IErMin= 1 ErrMin= 6.61D-03
 ErrMax= 6.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 2.48D-03
 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.61D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 GapD=    0.506 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.72D-03 MaxDP=5.20D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306611532316     Delta-E=       -0.009889677889 Rises=F Damp=F
 DIIS: error= 1.00D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306611532316     IErMin= 2 ErrMin= 1.00D-03
 ErrMax= 1.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-05 BMatP= 2.48D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02
 Coeff-Com: -0.134D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.132D+00 0.113D+01
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=4.14D-04 MaxDP=7.61D-03 DE=-9.89D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306790311965     Delta-E=       -0.000178779649 Rises=F Damp=F
 DIIS: error= 3.01D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306790311965     IErMin= 3 ErrMin= 3.01D-04
 ErrMax= 3.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-06 BMatP= 4.34D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03
 Coeff-Com: -0.639D-01 0.522D+00 0.542D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.637D-01 0.520D+00 0.544D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=8.17D-05 MaxDP=2.47D-03 DE=-1.79D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306796854171     Delta-E=       -0.000006542206 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306796854171     IErMin= 4 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 7.16D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com: -0.348D-02 0.152D-01 0.349D+00 0.639D+00
 Coeff-En:   0.000D+00 0.000D+00 0.258D+00 0.742D+00
 Coeff:     -0.347D-02 0.152D-01 0.349D+00 0.639D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.12D-05 MaxDP=9.12D-04 DE=-6.54D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.306799432624     Delta-E=       -0.000002578453 Rises=F Damp=F
 DIIS: error= 5.06D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306799432624     IErMin= 5 ErrMin= 5.06D-05
 ErrMax= 5.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 2.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-03-0.558D-02 0.171D+00 0.340D+00 0.494D+00
 Coeff:     -0.178D-03-0.558D-02 0.171D+00 0.340D+00 0.494D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=7.19D-06 MaxDP=1.78D-04 DE=-2.58D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.306820140284     Delta-E=       -0.000020707660 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306820140284     IErMin= 1 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-09 BMatP= 5.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=7.19D-06 MaxDP=1.78D-04 DE=-2.07D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306820129171     Delta-E=        0.000000011113 Rises=F Damp=F
 DIIS: error= 2.71D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306820140284     IErMin= 1 ErrMin= 1.63D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 5.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.617D+00 0.383D+00
 Coeff:      0.617D+00 0.383D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=2.84D-06 MaxDP=5.39D-05 DE= 1.11D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306820149102     Delta-E=       -0.000000019931 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306820149102     IErMin= 3 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 5.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D+00 0.129D+00 0.728D+00
 Coeff:      0.143D+00 0.129D+00 0.728D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=4.39D-07 MaxDP=1.09D-05 DE=-1.99D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306820149160     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306820149160     IErMin= 4 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-01 0.198D-01 0.497D+00 0.496D+00
 Coeff:     -0.130D-01 0.198D-01 0.497D+00 0.496D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=2.19D-07 MaxDP=5.58D-06 DE=-5.82D-11 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306820149304     Delta-E=       -0.000000000144 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306820149304     IErMin= 5 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 1.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.817D-02 0.605D-02 0.195D+00 0.212D+00 0.595D+00
 Coeff:     -0.817D-02 0.605D-02 0.195D+00 0.212D+00 0.595D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=2.90D-08 MaxDP=5.81D-07 DE=-1.44D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306820149310     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 5.61D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306820149310     IErMin= 6 ErrMin= 5.61D-08
 ErrMax= 5.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 1.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-02 0.133D-03 0.285D-01 0.389D-01 0.323D+00 0.612D+00
 Coeff:     -0.252D-02 0.133D-03 0.285D-01 0.389D-01 0.323D+00 0.612D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=2.50D-07 DE=-6.03D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.306820149307     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 1.59D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306820149310     IErMin= 7 ErrMin= 1.59D-08
 ErrMax= 1.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-14 BMatP= 1.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.645D-03-0.347D-03 0.845D-03 0.541D-02 0.120D+00 0.306D+00
 Coeff-Com:  0.569D+00
 Coeff:     -0.645D-03-0.347D-03 0.845D-03 0.541D-02 0.120D+00 0.306D+00
 Coeff:      0.569D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.57D-09 MaxDP=9.08D-08 DE= 3.52D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306820149     A.U. after   12 cycles
            NFock= 12  Conv=0.36D-08     -V/T= 2.0172
 KE= 3.758486167676D+02 PE=-1.776618675803D+03 EE= 5.724690161939D+02
 Leave Link  502 at Mon Sep  1 17:06:59 2014, MaxMem=   131072000 cpu:        11.5
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:06:59 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 17:06:59 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:07:02 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.08224130D-02-2.06432561D-03-7.77687227D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000125126    0.000660070    0.000231420
      2        6           0.000539731   -0.000355332    0.000306435
      3        6          -0.000066151    0.000748119    0.002395831
      4        6           0.001383722   -0.002498061   -0.003285673
      5        6          -0.000503930    0.001772369    0.000153912
      6        1           0.000027896   -0.000237542    0.000123667
      7        1           0.000251929   -0.000012411   -0.000269595
      8        1          -0.000342045    0.000302700   -0.000360611
      9        6          -0.002234567    0.002352071   -0.002736439
     10        6           0.001667639   -0.000059166    0.005755972
     11        1          -0.000263222   -0.000772241   -0.001397840
     12        1           0.000060425   -0.000347708   -0.000263792
     13        1          -0.000135980    0.000033728   -0.000661789
     14        6           0.000065449    0.000002018   -0.000226197
     15        1          -0.000014261    0.000003531   -0.000034705
     16        6          -0.000075774   -0.000131478   -0.000007774
     17        1           0.000022678   -0.000011350   -0.000034485
     18        1          -0.000010366   -0.000018602    0.000029569
     19        6          -0.000453894   -0.001246555    0.000104291
     20        1          -0.000044405   -0.000184159    0.000177803
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005755972 RMS     0.001220380
 Leave Link  716 at Mon Sep  1 17:07:02 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002747290 RMS     0.000665238
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point     2 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50924D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -2.26D-03 DEPred=-2.82D-03 R= 8.03D-01
 TightC=F SS=  1.41D+00  RLast= 4.81D-01 DXNew= 5.0454D-01 1.4426D+00
 Trust test= 8.03D-01 RLast= 4.81D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00798   0.01358   0.01492   0.01742   0.01822
     Eigenvalues ---    0.01852   0.01886   0.01925   0.01934   0.01943
     Eigenvalues ---    0.01975   0.02014   0.02826   0.02826   0.02827
     Eigenvalues ---    0.03233   0.15783   0.15995   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16062   0.21895   0.22000   0.22008   0.22895
     Eigenvalues ---    0.23861   0.24956   0.25000   0.32629   0.32678
     Eigenvalues ---    0.33638   0.33641   0.33830   0.33832   0.33946
     Eigenvalues ---    0.33949   0.34102   0.34103   0.34129   0.34144
     Eigenvalues ---    0.39053   0.39744   0.42099   0.42333   0.43761
     Eigenvalues ---    0.45317   0.55625   0.562641000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.73653049D-04 EMin= 7.97633983D-03
 Quartic linear search produced a step of  0.00993.
 Iteration  1 RMS(Cart)=  0.01585199 RMS(Int)=  0.00039657
 Iteration  2 RMS(Cart)=  0.00043793 RMS(Int)=  0.00010398
 Iteration  3 RMS(Cart)=  0.00000029 RMS(Int)=  0.00010397
 Iteration  1 RMS(Cart)=  0.00000560 RMS(Int)=  0.00000274
 Iteration  2 RMS(Cart)=  0.00000308 RMS(Int)=  0.00000306
 Iteration  3 RMS(Cart)=  0.00000169 RMS(Int)=  0.00000346
 Iteration  4 RMS(Cart)=  0.00000093 RMS(Int)=  0.00000373
 ITry= 1 IFail=0 DXMaxC= 7.68D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68691  -0.00039   0.00004  -0.00074  -0.00071   2.68620
    R2        2.82982   0.00016  -0.00001   0.00047   0.00046   2.83028
    R3        2.68862  -0.00065   0.00003  -0.00141  -0.00140   2.68722
    R4        2.64910   0.00052  -0.00001   0.00109   0.00108   2.65018
    R5        2.07393   0.00012  -0.00001   0.00031   0.00030   2.07423
    R6        2.68849  -0.00063  -0.00004  -0.00170  -0.00172   2.68677
    R7        2.07664  -0.00023   0.00000  -0.00068  -0.00068   2.07596
    R8        2.68553  -0.00116  -0.00003  -0.00292  -0.00293   2.68260
    R9        2.82982   0.00137   0.00000   0.00421   0.00421   2.83403
   R10        2.07531  -0.00010   0.00001  -0.00025  -0.00024   2.07507
   R11        2.64919   0.00098  -0.00001   0.00213   0.00213   2.65131
   R12        2.54020  -0.00107  -0.00013  -0.00252  -0.00265   2.53755
   R13        2.08086  -0.00021   0.00001  -0.00061  -0.00060   2.08025
   R14        2.07128   0.00033  -0.00005   0.00074   0.00069   2.07197
   R15        2.07184   0.00007  -0.00001   0.00016   0.00015   2.07198
   R16        2.07956  -0.00002   0.00000  -0.00005  -0.00005   2.07951
   R17        2.54002   0.00017  -0.00001   0.00025   0.00024   2.54026
   R18        2.07113  -0.00002   0.00000  -0.00007  -0.00007   2.07106
   R19        2.07153   0.00001   0.00000   0.00003   0.00002   2.07155
   R20        2.07609   0.00003   0.00000   0.00007   0.00007   2.07616
    A1        2.14734  -0.00005  -0.00001  -0.00029  -0.00030   2.14704
    A2        2.05595   0.00003   0.00003   0.00037   0.00039   2.05634
    A3        2.07988   0.00002  -0.00002  -0.00006  -0.00007   2.07980
    A4        2.10993   0.00003   0.00000   0.00022   0.00022   2.11015
    A5        2.09115  -0.00022   0.00001  -0.00134  -0.00133   2.08982
    A6        2.08211   0.00019  -0.00002   0.00112   0.00111   2.08322
    A7        2.11665  -0.00026  -0.00008  -0.00157  -0.00163   2.11502
    A8        2.08764   0.00018   0.00003   0.00108   0.00110   2.08873
    A9        2.07890   0.00008   0.00005   0.00050   0.00053   2.07943
   A10        2.05701   0.00046   0.00015   0.00239   0.00247   2.05948
   A11        2.08176   0.00130   0.00003   0.00564   0.00553   2.08729
   A12        2.14285  -0.00169  -0.00005  -0.00679  -0.00697   2.13588
   A13        2.08854  -0.00037   0.00002  -0.00246  -0.00246   2.08608
   A14        2.10946  -0.00018  -0.00006  -0.00107  -0.00111   2.10835
   A15        2.08512   0.00055   0.00004   0.00351   0.00354   2.08865
   A16        2.19907  -0.00171   0.00001  -0.00811  -0.00816   2.19091
   A17        2.00640   0.00057  -0.00001   0.00201   0.00194   2.00834
   A18        2.07413   0.00125   0.00029   0.00675   0.00698   2.08111
   A19        2.14037  -0.00078  -0.00004  -0.00433  -0.00491   2.13546
   A20        2.11424   0.00059  -0.00002   0.00433   0.00376   2.11800
   A21        2.02750   0.00027   0.00005   0.00266   0.00217   2.02967
   A22        1.99742  -0.00004   0.00000  -0.00017  -0.00016   1.99726
   A23        2.20935   0.00009   0.00000   0.00038   0.00037   2.20973
   A24        2.07641  -0.00005   0.00000  -0.00021  -0.00021   2.07620
   A25        2.14067   0.00000   0.00000   0.00002   0.00002   2.14069
   A26        2.11570   0.00001   0.00000   0.00007   0.00007   2.11577
   A27        2.02682  -0.00002   0.00000  -0.00009  -0.00009   2.02673
   A28        2.11736  -0.00008  -0.00001  -0.00033  -0.00034   2.11702
   A29        2.07873  -0.00014   0.00002  -0.00092  -0.00090   2.07784
   A30        2.08709   0.00022  -0.00001   0.00125   0.00124   2.08833
    D1        3.13300   0.00013  -0.00010   0.00715   0.00705   3.14005
    D2       -0.01001   0.00015  -0.00001   0.00654   0.00654  -0.00346
    D3       -0.00221   0.00013   0.00013   0.00287   0.00299   0.00078
    D4        3.13797   0.00015   0.00022   0.00225   0.00249   3.14046
    D5       -3.14142   0.00000   0.00008  -0.00236  -0.00227   3.13949
    D6       -0.00031   0.00000   0.00008  -0.00233  -0.00225  -0.00256
    D7       -0.00630   0.00000  -0.00015   0.00198   0.00183  -0.00447
    D8        3.13482   0.00000  -0.00015   0.00201   0.00186   3.13667
    D9       -0.00276  -0.00011  -0.00017  -0.00265  -0.00283  -0.00559
   D10        3.13916  -0.00019  -0.00029  -0.00365  -0.00393   3.13523
   D11       -3.13822  -0.00011   0.00005  -0.00677  -0.00673   3.13824
   D12        0.00370  -0.00018  -0.00007  -0.00776  -0.00782  -0.00412
   D13        0.00506   0.00005   0.00040  -0.00377  -0.00335   0.00170
   D14       -3.13817   0.00006   0.00026  -0.00049  -0.00020  -3.13837
   D15       -3.13513   0.00003   0.00030  -0.00315  -0.00285  -3.13798
   D16        0.00483   0.00003   0.00016   0.00013   0.00031   0.00514
   D17       -0.00285  -0.00024  -0.00085   0.00421   0.00334   0.00049
   D18        3.08024   0.00086   0.00031   0.02696   0.02737   3.10762
   D19        3.14037  -0.00025  -0.00071   0.00095   0.00020   3.14057
   D20       -0.05972   0.00085   0.00045   0.02370   0.02423  -0.03549
   D21       -3.13080   0.00026   0.00082  -0.00167  -0.00086  -3.13165
   D22       -0.00212   0.00026   0.00080  -0.00396  -0.00315  -0.00527
   D23        0.07149  -0.00100  -0.00039  -0.02572  -0.02606   0.04543
   D24       -3.08302  -0.00100  -0.00041  -0.02802  -0.02836  -3.11137
   D25       -2.61799  -0.00275   0.00000   0.00000   0.00000  -2.61799
   D26        0.43106  -0.00129   0.00187   0.00894   0.01080   0.44186
   D27        0.46208  -0.00150   0.00124   0.02427   0.02548   0.48756
   D28       -2.77205  -0.00005   0.00311   0.03321   0.03628  -2.73577
   D29        0.00496  -0.00009  -0.00031   0.00330   0.00300   0.00797
   D30       -3.13696  -0.00001  -0.00019   0.00430   0.00411  -3.13285
   D31        3.13367  -0.00009  -0.00033   0.00097   0.00066   3.13433
   D32       -0.00826  -0.00001  -0.00021   0.00196   0.00176  -0.00649
   D33       -0.08428   0.00204   0.00059   0.04893   0.04954  -0.03474
   D34        3.10906   0.00016   0.00110  -0.01509  -0.01396   3.09510
   D35       -3.13008   0.00057  -0.00130   0.03995   0.03862  -3.09147
   D36        0.06325  -0.00131  -0.00079  -0.02407  -0.02489   0.03837
   D37       -0.00071   0.00003  -0.00001   0.00097   0.00096   0.00025
   D38        3.14100   0.00003  -0.00001   0.00097   0.00097  -3.14122
   D39        3.14039   0.00003  -0.00001   0.00100   0.00099   3.14137
   D40       -0.00109   0.00003  -0.00001   0.00100   0.00099  -0.00010
         Item               Value     Threshold  Converged?
 Maximum Force            0.001743     0.000450     NO 
 RMS     Force            0.000509     0.000300     NO 
 Maximum Displacement     0.076817     0.001800     NO 
 RMS     Displacement     0.015865     0.001200     NO 
 Predicted change in Energy=-1.389453D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:07:02 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        0.273669   -1.403767    0.036983
      2          6           0       -1.057541   -0.908644   -0.020664
      3          6           0       -1.317145    0.468214    0.039681
      4          6           0       -0.260458    1.412054    0.158109
      5          6           0        1.069850    0.919682    0.213145
      6          1           0       -1.895936   -1.610712   -0.115496
      7          1           0       -2.354005    0.828588   -0.003542
      8          1           0        1.904530    1.626020    0.314027
      9          6           0       -0.575485    2.878194    0.175508
     10          6           0        0.228711    3.854551   -0.275205
     11          1           0        1.228216    3.652295   -0.678026
     12          1           0       -1.587542    3.133699    0.525176
     13          1           0       -0.089061    4.903918   -0.268646
     14          6           0        0.604778   -2.863258   -0.021450
     15          1           0        1.680556   -3.088481    0.032544
     16          6           0       -0.268324   -3.879631   -0.129522
     17          1           0       -1.351741   -3.724833   -0.187556
     18          1           0        0.073043   -4.920759   -0.164430
     19          6           0        1.328746   -0.458154    0.158478
     20          1           0        2.365138   -0.818975    0.210886
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421475   0.000000
     3  C    2.456626   1.402417   0.000000
     4  C    2.868590   2.460273   1.421776   0.000000
     5  C    2.462387   2.814825   2.435500   1.419570   0.000000
     6  H    2.184780   1.097633   2.163566   3.447719   3.912390
     7  H    3.448148   2.167738   1.098552   2.179335   3.431914
     8  H    3.451965   3.912851   3.434380   2.181115   1.098080
     9  C    4.367543   3.822434   2.525175   1.499703   2.558185
    10  C    5.267769   4.940370   3.735786   2.528406   3.091837
    11  H    5.194820   5.143829   4.139122   2.816727   2.878617
    12  H    4.928594   4.113317   2.722798   2.204530   3.472891
    13  H    6.325494   5.897909   4.612887   3.522018   4.177241
    14  C    1.497719   2.565896   3.846587   4.365681   3.818634
    15  H    2.194906   3.500243   4.651488   4.902868   4.058441
    16  C    2.539958   3.075952   4.475759   5.299503   4.994150
    17  H    2.842485   2.836428   4.199342   5.262888   5.253207
    18  H    3.528463   4.170846   5.569140   6.349786   5.936914
    19  C    1.422017   2.435037   2.805889   2.454231   1.403014
    20  H    2.178639   3.431675   3.904533   3.445872   2.168111
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484462   0.000000
     8  H    5.010436   4.344176   0.000000
     9  C    4.688129   2.719572   2.781654   0.000000
    10  C    5.865896   3.987564   2.849898   1.342812   0.000000
    11  H    6.146219   4.610916   2.355284   2.140348   1.096441
    12  H    4.797396   2.486069   3.809495   1.100823   2.111637
    13  H    6.762298   4.669964   3.880533   2.130127   1.096446
    14  C    2.798444   4.731221   4.685671   5.864817   6.733110
    15  H    3.872598   5.623381   4.728204   6.380546   7.099877
    16  C    2.792367   5.151046   5.935505   6.771675   7.751506
    17  H    2.184227   4.666052   6.283829   6.658404   7.742904
    18  H    3.851712   6.242711   6.814953   7.833250   8.777390
    19  C    3.435409   3.904435   2.167833   3.841563   4.471866
    20  H    4.346278   5.003075   2.490140   4.724148   5.161633
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105661   0.000000
    13  H    1.862625   2.451382   0.000000
    14  C    6.578160   6.408476   7.802022   0.000000
    15  H    6.793201   7.045472   8.191502   1.100427   0.000000
    16  C    7.698727   7.166294   8.786480   1.344247   2.109578
    17  H    7.830628   6.899496   8.721025   2.144264   3.106157
    18  H    8.665763   8.252721   9.826568   2.129905   2.445433
    19  C    4.195907   4.641187   5.562772   2.518140   2.656736
    20  H    4.698405   5.598758   6.245363   2.707755   2.377207
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095957   0.000000
    18  H    1.096220   1.860318   0.000000
    19  C    3.786830   4.239804   4.647140   0.000000
    20  H    4.051989   4.734760   4.713724   1.098657   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.74D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.411040    0.239195    0.013891
      2          6           0        0.885187   -1.081075   -0.017037
      3          6           0       -0.497611   -1.307171    0.042320
      4          6           0       -1.416994   -0.226456    0.133066
      5          6           0       -0.893900    1.092920    0.161390
      6          1           0        1.567868   -1.937465   -0.090131
      7          1           0       -0.881935   -2.336061    0.020030
      8          1           0       -1.580962    1.945828    0.240593
      9          6           0       -2.890158   -0.506812    0.150267
     10          6           0       -3.845494    0.309798   -0.322623
     11          1           0       -3.618191    1.295237   -0.746212
     12          1           0       -3.170759   -1.504724    0.520734
     13          1           0       -4.902022    0.016759   -0.314187
     14          6           0        2.878112    0.534880   -0.044718
     15          1           0        3.128186    1.606050   -0.013162
     16          6           0        3.874254   -0.363806   -0.128772
     17          1           0        3.694423   -1.444339   -0.163860
     18          1           0        4.923219   -0.047615   -0.166107
     19          6           0        0.489835    1.318411    0.107730
     20          1           0        0.874555    2.347025    0.139215
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.5487418      0.6869416      0.6017917
 Leave Link  202 at Mon Sep  1 17:07:02 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0839921680 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=   20 SFac= 1.00D+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 17:07:02 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:07:03 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:07:03 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000149    0.000073   -0.000114 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.205417740224    
 Leave Link  401 at Mon Sep  1 17:07:03 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.306372846048    
 DIIS: error= 1.37D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306372846048     IErMin= 1 ErrMin= 1.37D-03
 ErrMax= 1.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.45D-04
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 GapD=    0.506 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.39D-04 MaxDP=1.20D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306915337501     Delta-E=       -0.000542491453 Rises=F Damp=F
 DIIS: error= 2.03D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306915337501     IErMin= 2 ErrMin= 2.03D-04
 ErrMax= 2.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 1.45D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
 Coeff-Com: -0.125D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.124D+00 0.112D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.30D-05 MaxDP=1.68D-03 DE=-5.42D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306924203460     Delta-E=       -0.000008865959 Rises=F Damp=F
 DIIS: error= 7.43D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306924203460     IErMin= 3 ErrMin= 7.43D-05
 ErrMax= 7.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-07 BMatP= 2.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.624D-01 0.539D+00 0.523D+00
 Coeff:     -0.624D-01 0.539D+00 0.523D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.16D-05 MaxDP=4.83D-04 DE=-8.87D-06 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306924830991     Delta-E=       -0.000000627531 Rises=F Damp=F
 DIIS: error= 3.10D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306924830991     IErMin= 4 ErrMin= 3.10D-05
 ErrMax= 3.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-08 BMatP= 5.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.509D-02 0.334D-01 0.252D+00 0.720D+00
 Coeff:     -0.509D-02 0.334D-01 0.252D+00 0.720D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=6.76D-06 MaxDP=1.08D-04 DE=-6.28D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -382.306934412699     Delta-E=       -0.000009581708 Rises=F Damp=F
 DIIS: error= 7.05D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306934412699     IErMin= 1 ErrMin= 7.05D-06
 ErrMax= 7.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-09 BMatP= 6.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=6.76D-06 MaxDP=1.08D-04 DE=-9.58D-06 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306934402472     Delta-E=        0.000000010227 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306934412699     IErMin= 1 ErrMin= 7.05D-06
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 6.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.601D+00 0.399D+00
 Coeff:      0.601D+00 0.399D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.90D-06 MaxDP=5.81D-05 DE= 1.02D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306934422201     Delta-E=       -0.000000019728 Rises=F Damp=F
 DIIS: error= 2.19D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306934422201     IErMin= 3 ErrMin= 2.19D-06
 ErrMax= 2.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 6.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D+00 0.175D+00 0.630D+00
 Coeff:      0.195D+00 0.175D+00 0.630D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.61D-07 MaxDP=1.06D-05 DE=-1.97D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306934422500     Delta-E=       -0.000000000299 Rises=F Damp=F
 DIIS: error= 8.72D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306934422500     IErMin= 4 ErrMin= 8.72D-07
 ErrMax= 8.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-11 BMatP= 2.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.919D-02 0.325D-01 0.338D+00 0.620D+00
 Coeff:      0.919D-02 0.325D-01 0.338D+00 0.620D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=3.57D-06 DE=-2.99D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306934422556     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 2.97D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306934422556     IErMin= 5 ErrMin= 2.97D-07
 ErrMax= 2.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 5.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.763D-02 0.691D-02 0.146D+00 0.345D+00 0.509D+00
 Coeff:     -0.763D-02 0.691D-02 0.146D+00 0.345D+00 0.509D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=6.21D-08 MaxDP=1.02D-06 DE=-5.66D-11 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306934422562     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 5.11D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306934422562     IErMin= 6 ErrMin= 5.11D-08
 ErrMax= 5.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 5.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-02 0.194D-02 0.529D-01 0.129D+00 0.250D+00 0.570D+00
 Coeff:     -0.380D-02 0.194D-02 0.529D-01 0.129D+00 0.250D+00 0.570D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=2.89D-07 DE=-6.25D-12 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306934422560     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306934422562     IErMin= 7 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-14 BMatP= 2.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-02-0.418D-05 0.789D-02 0.186D-01 0.644D-01 0.294D+00
 Coeff-Com:  0.616D+00
 Coeff:     -0.111D-02-0.418D-05 0.789D-02 0.186D-01 0.644D-01 0.294D+00
 Coeff:      0.616D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.88D-09 MaxDP=5.78D-08 DE= 2.05D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306934423     A.U. after   11 cycles
            NFock= 11  Conv=0.39D-08     -V/T= 2.0172
 KE= 3.758514672636D+02 PE=-1.776803360604D+03 EE= 5.725609667496D+02
 Leave Link  502 at Mon Sep  1 17:07:14 2014, MaxMem=   131072000 cpu:        10.8
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:07:14 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 17:07:14 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:07:18 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.63940798D-02-4.86324451D-03-1.29130768D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000116772    0.000286769    0.000024759
      2        6          -0.000047950    0.000058981   -0.000211071
      3        6          -0.000086153   -0.000102381    0.002500879
      4        6           0.000636811   -0.000561671   -0.001789321
      5        6           0.000203104    0.000204950    0.000118690
      6        1           0.000008859   -0.000013775    0.000014356
      7        1          -0.000038145   -0.000024404   -0.000100854
      8        1          -0.000056776   -0.000035906   -0.000092900
      9        6          -0.002187229   -0.000020419   -0.002441996
     10        6           0.000919341    0.000485070    0.001241646
     11        1           0.000142494   -0.000048635    0.000391978
     12        1           0.000048799   -0.000004426    0.000067698
     13        1           0.000310238    0.000059899    0.000390392
     14        6          -0.000088518   -0.000134458    0.000117422
     15        1           0.000010075    0.000003650    0.000013955
     16        6           0.000060999    0.000053489   -0.000003158
     17        1          -0.000009417   -0.000007581    0.000010709
     18        1           0.000004901    0.000005195   -0.000035044
     19        6           0.000042824   -0.000197572   -0.000206457
     20        1           0.000008969   -0.000006773   -0.000011683
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002500879 RMS     0.000637734
 Leave Link  716 at Mon Sep  1 17:07:18 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002500842 RMS     0.000424130
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point     2 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16050D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3
 DE= -1.14D-04 DEPred=-1.39D-04 R= 8.22D-01
 TightC=F SS=  1.41D+00  RLast= 1.02D-01 DXNew= 8.4853D-01 3.0468D-01
 Trust test= 8.22D-01 RLast= 1.02D-01 DXMaxT set to 5.05D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00798   0.01414   0.01491   0.01696   0.01835
     Eigenvalues ---    0.01853   0.01887   0.01925   0.01935   0.01943
     Eigenvalues ---    0.01975   0.02035   0.02819   0.02826   0.02826
     Eigenvalues ---    0.04061   0.15442   0.15984   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16033   0.20736   0.22000   0.22007   0.22912
     Eigenvalues ---    0.23753   0.24504   0.25000   0.32305   0.32630
     Eigenvalues ---    0.33637   0.33638   0.33830   0.33835   0.33945
     Eigenvalues ---    0.33947   0.34102   0.34104   0.34129   0.34139
     Eigenvalues ---    0.39079   0.39757   0.41999   0.42386   0.43738
     Eigenvalues ---    0.45285   0.56045   0.562911000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-7.35662671D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.14D-04 SmlDif=  1.00D-05
 RMS Error=  0.5485504342D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.85605    0.14395
 Iteration  1 RMS(Cart)=  0.00452671 RMS(Int)=  0.00002107
 Iteration  2 RMS(Cart)=  0.00002456 RMS(Int)=  0.00000725
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000725
 Iteration  1 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000018
 ITry= 1 IFail=0 DXMaxC= 2.22D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68620   0.00006   0.00010  -0.00007   0.00004   2.68624
    R2        2.83028   0.00007  -0.00007   0.00028   0.00022   2.83050
    R3        2.68722  -0.00013   0.00020  -0.00061  -0.00041   2.68682
    R4        2.65018  -0.00006  -0.00016   0.00011  -0.00004   2.65014
    R5        2.07423   0.00000  -0.00004   0.00007   0.00003   2.07425
    R6        2.68677  -0.00009   0.00025  -0.00055  -0.00030   2.68646
    R7        2.07596   0.00003   0.00010  -0.00007   0.00003   2.07599
    R8        2.68260   0.00015   0.00042  -0.00033   0.00009   2.68269
    R9        2.83403   0.00062  -0.00061   0.00257   0.00197   2.83600
   R10        2.07507  -0.00007   0.00004  -0.00025  -0.00021   2.07486
   R11        2.65131   0.00005  -0.00031   0.00058   0.00027   2.65158
   R12        2.53755   0.00051   0.00038   0.00020   0.00058   2.53813
   R13        2.08025  -0.00003   0.00009  -0.00020  -0.00011   2.08014
   R14        2.07197   0.00000  -0.00010   0.00015   0.00005   2.07203
   R15        2.07198  -0.00003  -0.00002  -0.00004  -0.00006   2.07192
   R16        2.07951   0.00001   0.00001   0.00001   0.00002   2.07953
   R17        2.54026  -0.00007  -0.00003  -0.00005  -0.00009   2.54017
   R18        2.07106   0.00001   0.00001   0.00001   0.00002   2.07108
   R19        2.07155   0.00000   0.00000   0.00000   0.00000   2.07155
   R20        2.07616   0.00001  -0.00001   0.00004   0.00003   2.07619
    A1        2.14704  -0.00008   0.00004  -0.00034  -0.00030   2.14675
    A2        2.05634   0.00012  -0.00006   0.00047   0.00041   2.05675
    A3        2.07980  -0.00004   0.00001  -0.00013  -0.00012   2.07969
    A4        2.11015   0.00002  -0.00003   0.00010   0.00007   2.11021
    A5        2.08982  -0.00002   0.00019  -0.00041  -0.00022   2.08960
    A6        2.08322   0.00001  -0.00016   0.00032   0.00016   2.08337
    A7        2.11502  -0.00010   0.00023  -0.00065  -0.00042   2.11460
    A8        2.08873   0.00000  -0.00016   0.00016   0.00000   2.08873
    A9        2.07943   0.00009  -0.00008   0.00049   0.00042   2.07985
   A10        2.05948   0.00010  -0.00035   0.00076   0.00040   2.05988
   A11        2.08729   0.00038  -0.00080   0.00242   0.00163   2.08892
   A12        2.13588  -0.00046   0.00100  -0.00326  -0.00224   2.13363
   A13        2.08608   0.00001   0.00035  -0.00061  -0.00025   2.08583
   A14        2.10835  -0.00003   0.00016  -0.00020  -0.00004   2.10831
   A15        2.08865   0.00002  -0.00051   0.00084   0.00033   2.08898
   A16        2.19091  -0.00041   0.00117  -0.00348  -0.00230   2.18861
   A17        2.00834   0.00019  -0.00028   0.00139   0.00111   2.00945
   A18        2.08111   0.00032  -0.00101   0.00257   0.00156   2.08267
   A19        2.13546  -0.00022   0.00071  -0.00234  -0.00160   2.13386
   A20        2.11800   0.00025  -0.00054   0.00215   0.00164   2.11964
   A21        2.02967  -0.00003  -0.00031   0.00028   0.00000   2.02967
   A22        1.99726  -0.00002   0.00002  -0.00013  -0.00011   1.99715
   A23        2.20973   0.00003  -0.00005   0.00020   0.00015   2.20988
   A24        2.07620  -0.00001   0.00003  -0.00007  -0.00004   2.07615
   A25        2.14069   0.00001   0.00000   0.00007   0.00007   2.14076
   A26        2.11577  -0.00001  -0.00001  -0.00003  -0.00004   2.11572
   A27        2.02673   0.00000   0.00001  -0.00004  -0.00003   2.02670
   A28        2.11702  -0.00011   0.00005  -0.00048  -0.00043   2.11659
   A29        2.07784   0.00005   0.00013  -0.00003   0.00010   2.07794
   A30        2.08833   0.00006  -0.00018   0.00051   0.00033   2.08866
    D1        3.14005  -0.00007  -0.00101  -0.00113  -0.00214   3.13790
    D2       -0.00346   0.00002  -0.00094   0.00018  -0.00077  -0.00423
    D3        0.00078   0.00000  -0.00043  -0.00286  -0.00329  -0.00250
    D4        3.14046   0.00009  -0.00036  -0.00155  -0.00191   3.13855
    D5        3.13949   0.00004   0.00033  -0.00009   0.00024   3.13972
    D6       -0.00256   0.00006   0.00032   0.00090   0.00122  -0.00133
    D7       -0.00447  -0.00003  -0.00026   0.00166   0.00140  -0.00307
    D8        3.13667  -0.00001  -0.00027   0.00265   0.00239   3.13906
    D9       -0.00559   0.00000   0.00041   0.00302   0.00343  -0.00216
   D10        3.13523  -0.00008   0.00057   0.00186   0.00243   3.13766
   D11        3.13824   0.00007   0.00097   0.00136   0.00233   3.14057
   D12       -0.00412  -0.00001   0.00113   0.00020   0.00133  -0.00279
   D13        0.00170   0.00019   0.00048  -0.00002   0.00046   0.00216
   D14       -3.13837   0.00006   0.00003  -0.00228  -0.00226  -3.14062
   D15       -3.13798   0.00010   0.00041  -0.00132  -0.00092  -3.13889
   D16        0.00514  -0.00003  -0.00004  -0.00358  -0.00363   0.00151
   D17        0.00049  -0.00038  -0.00048   0.00277   0.00230   0.00279
   D18        3.10762   0.00033  -0.00394  -0.00001  -0.00397   3.10365
   D19        3.14057  -0.00025  -0.00003   0.00502   0.00499  -3.13762
   D20       -0.03549   0.00045  -0.00349   0.00224  -0.00127  -0.03676
   D21       -3.13165   0.00025   0.00012  -0.00529  -0.00517  -3.13682
   D22       -0.00527   0.00038   0.00045  -0.00262  -0.00216  -0.00743
   D23        0.04543  -0.00048   0.00375  -0.00255   0.00118   0.04661
   D24       -3.11137  -0.00036   0.00408   0.00012   0.00419  -3.10718
   D25       -2.61799  -0.00250   0.00000   0.00000   0.00000  -2.61800
   D26        0.44186  -0.00105  -0.00155   0.00717   0.00561   0.44747
   D27        0.48756  -0.00176  -0.00367  -0.00282  -0.00648   0.48108
   D28       -2.73577  -0.00030  -0.00522   0.00435  -0.00087  -2.73664
   D29        0.00797  -0.00020  -0.00043  -0.00028  -0.00072   0.00725
   D30       -3.13285  -0.00012  -0.00059   0.00088   0.00029  -3.13257
   D31        3.13433  -0.00008  -0.00010   0.00239   0.00229   3.13661
   D32       -0.00649   0.00001  -0.00025   0.00355   0.00329  -0.00320
   D33       -0.03474   0.00039  -0.00713   0.00287  -0.00427  -0.03900
   D34        3.09510   0.00118   0.00201   0.01226   0.01427   3.10937
   D35       -3.09147  -0.00111  -0.00556  -0.00451  -0.01007  -3.10154
   D36        0.03837  -0.00032   0.00358   0.00488   0.00847   0.04684
   D37        0.00025  -0.00002  -0.00014  -0.00066  -0.00080  -0.00055
   D38       -3.14122  -0.00004  -0.00014  -0.00121  -0.00135   3.14062
   D39        3.14137   0.00000  -0.00014   0.00037   0.00023  -3.14158
   D40       -0.00010  -0.00002  -0.00014  -0.00018  -0.00032  -0.00042
         Item               Value     Threshold  Converged?
 Maximum Force            0.000617     0.000450     NO 
 RMS     Force            0.000161     0.000300     YES
 Maximum Displacement     0.022240     0.001800     NO 
 RMS     Displacement     0.004532     0.001200     NO 
 Predicted change in Energy=-1.355564D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:07:18 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        0.273122   -1.402915    0.036994
      2          6           0       -1.058686   -0.909399   -0.021091
      3          6           0       -1.320149    0.467032    0.040456
      4          6           0       -0.264486    1.411632    0.160018
      5          6           0        1.066685    0.921128    0.212082
      6          1           0       -1.896072   -1.612695   -0.115920
      7          1           0       -2.357334    0.826202   -0.005286
      8          1           0        1.900464    1.628931    0.308845
      9          6           0       -0.578272    2.879141    0.173814
     10          6           0        0.230504    3.851944   -0.277309
     11          1           0        1.231893    3.644140   -0.672636
     12          1           0       -1.588849    3.137861    0.525205
     13          1           0       -0.077292    4.904170   -0.263116
     14          6           0        0.605527   -2.862286   -0.020039
     15          1           0        1.681524   -3.086416    0.034358
     16          6           0       -0.266429   -3.879551   -0.128381
     17          1           0       -1.349993   -3.725965   -0.187035
     18          1           0        0.076114   -4.920286   -0.163414
     19          6           0        1.327425   -0.456452    0.156053
     20          1           0        2.364305   -0.816216    0.206401
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421495   0.000000
     3  C    2.456670   1.402395   0.000000
     4  C    2.868072   2.459825   1.421615   0.000000
     5  C    2.462027   2.814677   2.435701   1.419621   0.000000
     6  H    2.184672   1.097648   2.163655   3.447429   3.912259
     7  H    3.448195   2.167728   1.098566   2.179464   3.432225
     8  H    3.451701   3.912614   3.434296   2.180912   1.097968
     9  C    4.368020   3.823849   2.527140   1.500745   2.557570
    10  C    5.264423   4.939438   3.736727   2.528120   3.086808
    11  H    5.186096   5.138676   4.137081   2.813638   2.867894
    12  H    4.931931   4.118231   2.727730   2.206165   3.473300
    13  H    6.323938   5.900788   4.617905   3.523054   4.171225
    14  C    1.497834   2.565809   3.846588   4.365285   3.818477
    15  H    2.194944   3.500176   4.651566   4.902569   4.058328
    16  C    2.540116   3.075872   4.475669   5.299037   4.993960
    17  H    2.842755   2.836449   4.199269   5.262478   5.253105
    18  H    3.528579   4.170760   5.569049   6.349315   5.936695
    19  C    1.421802   2.435173   2.806392   2.454371   1.403158
    20  H    2.178522   3.431808   3.905056   3.446157   2.168459
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484596   0.000000
     8  H    5.010214   4.344179   0.000000
     9  C    4.690110   2.722443   2.779459   0.000000
    10  C    5.866058   3.990741   2.841501   1.343121   0.000000
    11  H    6.142346   4.611798   2.339094   2.139719   1.096470
    12  H    4.803458   2.493142   3.807754   1.100763   2.112815
    13  H    6.767507   4.679198   3.868572   2.131345   1.096413
    14  C    2.797976   4.731142   4.685729   5.865402   6.729614
    15  H    3.872161   5.623391   4.728402   6.380753   7.095311
    16  C    2.791868   5.150839   5.935484   6.772628   7.748880
    17  H    2.183843   4.665832   6.283811   6.659819   7.741500
    18  H    3.851225   6.242499   6.814949   7.834093   8.774328
    19  C    3.435375   3.904956   2.168074   3.841638   4.466913
    20  H    4.346156   5.003620   2.490861   4.723927   5.155463
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106080   0.000000
    13  H    1.862619   2.454812   0.000000
    14  C    6.569003   6.412046   7.800203   0.000000
    15  H    6.782507   7.048255   8.187271   1.100437   0.000000
    16  C    7.690716   7.170777   8.786791   1.344200   2.109518
    17  H    7.824347   6.904813   8.723806   2.144269   3.106145
    18  H    8.657051   8.257120   9.826160   2.129836   2.445308
    19  C    4.184580   4.643277   5.557446   2.517971   2.656484
    20  H    4.685066   5.600338   6.237360   2.707577   2.376888
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095966   0.000000
    18  H    1.096217   1.860308   0.000000
    19  C    3.786671   4.239811   4.646897   0.000000
    20  H    4.051773   4.734706   4.713382   1.098674   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.33D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.410296    0.239337    0.014092
      2          6           0        0.885895   -1.081494   -0.018401
      3          6           0       -0.496540   -1.309345    0.042184
      4          6           0       -1.416587   -0.229600    0.135210
      5          6           0       -0.895187    1.090538    0.161682
      6          1           0        1.569726   -1.936906   -0.092396
      7          1           0       -0.879768   -2.338580    0.016489
      8          1           0       -1.583618    1.942491    0.237665
      9          6           0       -2.891103   -0.508623    0.148724
     10          6           0       -3.842758    0.313010   -0.323766
     11          1           0       -3.609853    1.300727   -0.738997
     12          1           0       -3.174942   -1.505257    0.519984
     13          1           0       -4.901971    0.030271   -0.308043
     14          6           0        2.877293    0.536251   -0.043077
     15          1           0        3.126395    1.607618   -0.010173
     16          6           0        3.874250   -0.361342   -0.128393
     17          1           0        3.695513   -1.442013   -0.165066
     18          1           0        4.922877   -0.044043   -0.165733
     19          6           0        0.488357    1.317756    0.106635
     20          1           0        0.872151    2.346768    0.136943
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.5464853      0.6872362      0.6019630
 Leave Link  202 at Mon Sep  1 17:07:18 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0980926168 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=   20 SFac= 1.00D+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 17:07:18 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:07:18 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:07:18 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000379    0.000041   -0.000075 Ang=  -0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.205405164258    
 Leave Link  401 at Mon Sep  1 17:07:19 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.306911187070    
 DIIS: error= 2.63D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306911187070     IErMin= 1 ErrMin= 2.63D-04
 ErrMax= 2.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.03D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=2.09D-03              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306939083338     Delta-E=       -0.000027896268 Rises=F Damp=F
 DIIS: error= 2.65D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306939083338     IErMin= 2 ErrMin= 2.65D-05
 ErrMax= 2.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.884D-01 0.109D+01
 Coeff:     -0.884D-01 0.109D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=2.02D-04 DE=-2.79D-05 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306939315762     Delta-E=       -0.000000232424 Rises=F Damp=F
 DIIS: error= 2.73D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306939315762     IErMin= 2 ErrMin= 2.65D-05
 ErrMax= 2.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.532D-01 0.622D+00 0.431D+00
 Coeff:     -0.532D-01 0.622D+00 0.431D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=6.02D-06 MaxDP=1.40D-04 DE=-2.32D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   4  Pass 1  IDiag  1:
 E= -382.306946122002     Delta-E=       -0.000006806240 Rises=F Damp=F
 DIIS: error= 6.93D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306946122002     IErMin= 1 ErrMin= 6.93D-06
 ErrMax= 6.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 4.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=6.02D-06 MaxDP=1.40D-04 DE=-6.81D-06 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306946112887     Delta-E=        0.000000009115 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306946122002     IErMin= 1 ErrMin= 6.93D-06
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 4.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.636D+00 0.364D+00
 Coeff:      0.636D+00 0.364D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.35D-06 MaxDP=6.34D-05 DE= 9.12D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306946128089     Delta-E=       -0.000000015202 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306946128089     IErMin= 3 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-11 BMatP= 4.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-01 0.749D-01 0.906D+00
 Coeff:      0.194D-01 0.749D-01 0.906D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.57D-07 MaxDP=5.17D-06 DE=-1.52D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306946128153     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 5.26D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306946128153     IErMin= 4 ErrMin= 5.26D-07
 ErrMax= 5.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 7.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-01 0.290D-01 0.542D+00 0.445D+00
 Coeff:     -0.165D-01 0.290D-01 0.542D+00 0.445D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=2.70D-06 DE=-6.47D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306946128191     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 8.06D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306946128191     IErMin= 5 ErrMin= 8.06D-08
 ErrMax= 8.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-13 BMatP= 2.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.848D-02 0.740D-02 0.173D+00 0.181D+00 0.647D+00
 Coeff:     -0.848D-02 0.740D-02 0.173D+00 0.181D+00 0.647D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.55D-08 MaxDP=7.18D-07 DE=-3.71D-11 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306946128193     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 5.50D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306946128193     IErMin= 6 ErrMin= 5.50D-08
 ErrMax= 5.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 6.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-02 0.638D-04 0.198D-01 0.380D-01 0.410D+00 0.534D+00
 Coeff:     -0.231D-02 0.638D-04 0.198D-01 0.380D-01 0.410D+00 0.534D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=3.11D-07 DE=-2.96D-12 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306946128193     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 9.94D-09 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306946128193     IErMin= 7 ErrMin= 9.94D-09
 ErrMax= 9.94D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-15 BMatP= 2.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-03-0.413D-03-0.338D-02 0.221D-02 0.113D+00 0.218D+00
 Coeff-Com:  0.671D+00
 Coeff:     -0.336D-03-0.413D-03-0.338D-02 0.221D-02 0.113D+00 0.218D+00
 Coeff:      0.671D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.56D-09 MaxDP=4.51D-08 DE= 3.41D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306946128     A.U. after   10 cycles
            NFock= 10  Conv=0.26D-08     -V/T= 2.0172
 KE= 3.758503860298D+02 PE=-1.776831519294D+03 EE= 5.725760945194D+02
 Leave Link  502 at Mon Sep  1 17:07:30 2014, MaxMem=   131072000 cpu:        10.5
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:07:30 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 17:07:30 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:07:34 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.62545543D-02-3.12293464D-03-1.08836854D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000122    0.000046553   -0.000053576
      2        6          -0.000051266   -0.000013701    0.000038326
      3        6          -0.000152987   -0.000077333    0.002395405
      4        6           0.000709437    0.000184891   -0.002467132
      5        6           0.000091442   -0.000060171    0.000005005
      6        1           0.000010203    0.000011699   -0.000016870
      7        1          -0.000030388   -0.000010424    0.000026046
      8        1           0.000013406   -0.000055860    0.000064437
      9        6          -0.001678733   -0.000309595   -0.002282666
     10        6           0.001115272    0.000227956    0.002399844
     11        1          -0.000035447    0.000023539    0.000010615
     12        1          -0.000036709    0.000002497   -0.000070925
     13        1          -0.000004843   -0.000010380   -0.000074226
     14        6          -0.000034474   -0.000051560   -0.000006224
     15        1           0.000002872    0.000003836    0.000016430
     16        6           0.000020916    0.000024892   -0.000017130
     17        1          -0.000001690   -0.000006096    0.000005169
     18        1           0.000000996    0.000000047    0.000008769
     19        6           0.000063986    0.000054297    0.000032637
     20        1          -0.000001870    0.000014914   -0.000013934
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002467132 RMS     0.000678606
 Leave Link  716 at Mon Sep  1 17:07:34 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002439077 RMS     0.000384551
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point     2 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31305D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -1.17D-05 DEPred=-1.36D-05 R= 8.64D-01
 TightC=F SS=  1.41D+00  RLast= 2.62D-02 DXNew= 8.4853D-01 7.8653D-02
 Trust test= 8.64D-01 RLast= 2.62D-02 DXMaxT set to 5.05D-01
 ITU=  1  1  1  0
     Eigenvalues ---    0.00796   0.01432   0.01504   0.01826   0.01844
     Eigenvalues ---    0.01867   0.01888   0.01925   0.01935   0.01970
     Eigenvalues ---    0.01975   0.02071   0.02824   0.02826   0.02906
     Eigenvalues ---    0.04296   0.15285   0.15911   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16003
     Eigenvalues ---    0.16060   0.20145   0.22001   0.22006   0.22909
     Eigenvalues ---    0.23660   0.24403   0.25003   0.31823   0.32632
     Eigenvalues ---    0.33638   0.33639   0.33831   0.33835   0.33938
     Eigenvalues ---    0.33948   0.34102   0.34103   0.34129   0.34151
     Eigenvalues ---    0.39068   0.39749   0.41998   0.42391   0.43796
     Eigenvalues ---    0.45318   0.55899   0.562621000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-7.50586319D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.14D-04 SmlDif=  1.00D-05
 RMS Error=  0.1403765874D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.83955    0.13606    0.02439
 Iteration  1 RMS(Cart)=  0.00090724 RMS(Int)=  0.00000252
 Iteration  2 RMS(Cart)=  0.00000118 RMS(Int)=  0.00000240
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000240
 Iteration  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000020
 ITry= 1 IFail=0 DXMaxC= 3.97D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68624   0.00002   0.00001   0.00003   0.00004   2.68627
    R2        2.83050   0.00002  -0.00005   0.00012   0.00007   2.83057
    R3        2.68682   0.00004   0.00010  -0.00004   0.00006   2.68688
    R4        2.65014  -0.00002  -0.00002  -0.00003  -0.00005   2.65009
    R5        2.07425  -0.00001  -0.00001  -0.00002  -0.00004   2.07422
    R6        2.68646  -0.00002   0.00009  -0.00011  -0.00002   2.68645
    R7        2.07599   0.00002   0.00001   0.00006   0.00007   2.07606
    R8        2.68269   0.00013   0.00006   0.00026   0.00031   2.68301
    R9        2.83600   0.00007  -0.00042   0.00064   0.00023   2.83622
   R10        2.07486  -0.00002   0.00004  -0.00010  -0.00006   2.07480
   R11        2.65158  -0.00006  -0.00010  -0.00003  -0.00012   2.65146
   R12        2.53813   0.00004  -0.00003   0.00015   0.00012   2.53825
   R13        2.08014   0.00001   0.00003  -0.00001   0.00003   2.08017
   R14        2.07203  -0.00004  -0.00003  -0.00007  -0.00010   2.07193
   R15        2.07192  -0.00001   0.00001  -0.00004  -0.00003   2.07189
   R16        2.07953   0.00000   0.00000   0.00001   0.00001   2.07953
   R17        2.54017  -0.00003   0.00001  -0.00005  -0.00004   2.54013
   R18        2.07108   0.00000   0.00000   0.00001   0.00000   2.07108
   R19        2.07155   0.00000   0.00000   0.00000   0.00000   2.07155
   R20        2.07619  -0.00001  -0.00001  -0.00001  -0.00002   2.07618
    A1        2.14675  -0.00003   0.00005  -0.00016  -0.00011   2.14664
    A2        2.05675   0.00003  -0.00008   0.00018   0.00010   2.05685
    A3        2.07969   0.00000   0.00002  -0.00002   0.00000   2.07969
    A4        2.11021  -0.00001  -0.00002  -0.00001  -0.00002   2.11019
    A5        2.08960   0.00001   0.00007  -0.00004   0.00003   2.08963
    A6        2.08337   0.00000  -0.00005   0.00005  -0.00001   2.08337
    A7        2.11460  -0.00001   0.00011  -0.00008   0.00002   2.11463
    A8        2.08873  -0.00001  -0.00003  -0.00009  -0.00012   2.08861
    A9        2.07985   0.00002  -0.00008   0.00017   0.00009   2.07994
   A10        2.05988   0.00001  -0.00013   0.00008  -0.00005   2.05983
   A11        2.08892   0.00001  -0.00040   0.00047   0.00007   2.08899
   A12        2.13363   0.00002   0.00053  -0.00048   0.00005   2.13369
   A13        2.08583   0.00006   0.00010   0.00017   0.00027   2.08610
   A14        2.10831  -0.00001   0.00003   0.00002   0.00005   2.10836
   A15        2.08898  -0.00005  -0.00014  -0.00019  -0.00033   2.08865
   A16        2.18861   0.00002   0.00057  -0.00064  -0.00008   2.18853
   A17        2.00945  -0.00002  -0.00023   0.00020  -0.00003   2.00942
   A18        2.08267   0.00008  -0.00042   0.00027  -0.00015   2.08252
   A19        2.13386   0.00001   0.00038  -0.00038   0.00001   2.13387
   A20        2.11964   0.00002  -0.00036   0.00050   0.00016   2.11980
   A21        2.02967  -0.00003  -0.00005  -0.00013  -0.00017   2.02950
   A22        1.99715  -0.00001   0.00002  -0.00008  -0.00006   1.99710
   A23        2.20988   0.00001  -0.00003   0.00009   0.00006   2.20993
   A24        2.07615   0.00000   0.00001  -0.00001   0.00000   2.07615
   A25        2.14076   0.00001  -0.00001   0.00006   0.00005   2.14081
   A26        2.11572   0.00000   0.00001  -0.00003  -0.00003   2.11570
   A27        2.02670   0.00000   0.00001  -0.00003  -0.00002   2.02668
   A28        2.11659  -0.00002   0.00008  -0.00017  -0.00010   2.11649
   A29        2.07794   0.00002   0.00001   0.00011   0.00012   2.07805
   A30        2.08866   0.00000  -0.00008   0.00006  -0.00002   2.08864
    D1        3.13790  -0.00001   0.00017  -0.00085  -0.00068   3.13722
    D2       -0.00423   0.00003  -0.00004  -0.00074  -0.00078  -0.00501
    D3       -0.00250   0.00009   0.00045   0.00031   0.00076  -0.00174
    D4        3.13855   0.00013   0.00025   0.00042   0.00067   3.13921
    D5        3.13972   0.00006   0.00002   0.00145   0.00147   3.14120
    D6       -0.00133   0.00005  -0.00014   0.00115   0.00101  -0.00033
    D7       -0.00307  -0.00004  -0.00027   0.00028   0.00001  -0.00306
    D8        3.13906  -0.00005  -0.00043  -0.00003  -0.00046   3.13860
    D9       -0.00216  -0.00008  -0.00048  -0.00023  -0.00071  -0.00287
   D10        3.13766  -0.00014  -0.00029  -0.00054  -0.00083   3.13683
   D11        3.14057   0.00001  -0.00021   0.00089   0.00068   3.14125
   D12       -0.00279  -0.00004  -0.00002   0.00058   0.00056  -0.00224
   D13        0.00216   0.00017   0.00001   0.00051   0.00052   0.00268
   D14       -3.14062   0.00012   0.00037   0.00004   0.00040  -3.14022
   D15       -3.13889   0.00012   0.00022   0.00039   0.00061  -3.13828
   D16        0.00151   0.00007   0.00057  -0.00008   0.00050   0.00201
   D17        0.00279  -0.00042  -0.00045  -0.00138  -0.00182   0.00097
   D18        3.10365   0.00045  -0.00003   0.00034   0.00031   3.10396
   D19       -3.13762  -0.00037  -0.00081  -0.00091  -0.00171  -3.13933
   D20       -0.03676   0.00051  -0.00039   0.00081   0.00042  -0.03634
   D21       -3.13682   0.00039   0.00085   0.00159   0.00244  -3.13438
   D22       -0.00743   0.00043   0.00042   0.00145   0.00187  -0.00556
   D23        0.04661  -0.00051   0.00045  -0.00019   0.00025   0.04687
   D24       -3.10718  -0.00047   0.00002  -0.00034  -0.00032  -3.10750
   D25       -2.61800  -0.00244   0.00000   0.00000   0.00000  -2.61800
   D26        0.44747  -0.00122  -0.00116  -0.00274  -0.00390   0.44357
   D27        0.48108  -0.00152   0.00042   0.00180   0.00222   0.48331
   D28       -2.73664  -0.00030  -0.00075  -0.00093  -0.00168  -2.73832
   D29        0.00725  -0.00018   0.00004  -0.00067  -0.00063   0.00662
   D30       -3.13257  -0.00012  -0.00015  -0.00036  -0.00050  -3.13307
   D31        3.13661  -0.00014  -0.00038  -0.00081  -0.00119   3.13542
   D32       -0.00320  -0.00009  -0.00057  -0.00050  -0.00107  -0.00427
   D33       -0.03900   0.00063  -0.00052  -0.00221  -0.00274  -0.04174
   D34        3.10937   0.00057  -0.00195  -0.00122  -0.00317   3.10620
   D35       -3.10154  -0.00063   0.00067   0.00063   0.00131  -3.10023
   D36        0.04684  -0.00070  -0.00075   0.00163   0.00088   0.04771
   D37       -0.00055   0.00000   0.00010  -0.00009   0.00002  -0.00053
   D38        3.14062   0.00001   0.00019   0.00027   0.00046   3.14108
   D39       -3.14158  -0.00001  -0.00006  -0.00041  -0.00047   3.14113
   D40       -0.00042   0.00000   0.00003  -0.00005  -0.00002  -0.00044
         Item               Value     Threshold  Converged?
 Maximum Force            0.000138     0.000450     YES
 RMS     Force            0.000031     0.000300     YES
 Maximum Displacement     0.003971     0.001800     NO 
 RMS     Displacement     0.000907     0.001200     YES
 Predicted change in Energy=-8.805351D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:07:34 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        0.273274   -1.402863    0.036197
      2          6           0       -1.058592   -0.909326   -0.020909
      3          6           0       -1.319978    0.467068    0.041159
      4          6           0       -0.264206    1.411668    0.159658
      5          6           0        1.067029    0.920932    0.212394
      6          1           0       -1.896039   -1.612555   -0.115468
      7          1           0       -2.357284    0.826141   -0.003450
      8          1           0        1.900952    1.628307    0.310684
      9          6           0       -0.577964    2.879296    0.174460
     10          6           0        0.230328    3.852234   -0.277422
     11          1           0        1.232093    3.644775   -0.671830
     12          1           0       -1.589408    3.137626    0.523685
     13          1           0       -0.078349    4.904211   -0.265218
     14          6           0        0.605439   -2.862335   -0.020581
     15          1           0        1.681379   -3.086608    0.034422
     16          6           0       -0.266611   -3.879497   -0.128846
     17          1           0       -1.350160   -3.725842   -0.187648
     18          1           0        0.075816   -4.920290   -0.163248
     19          6           0        1.327714   -0.456569    0.155777
     20          1           0        2.364567   -0.816372    0.206183
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421515   0.000000
     3  C    2.456647   1.402368   0.000000
     4  C    2.868049   2.459810   1.421606   0.000000
     5  C    2.461933   2.814701   2.435799   1.419785   0.000000
     6  H    2.184695   1.097629   2.163610   3.447389   3.912266
     7  H    3.448168   2.167660   1.098602   2.179546   3.432418
     8  H    3.451474   3.912600   3.434459   2.181204   1.097938
     9  C    4.368135   3.823980   2.527290   1.500865   2.557857
    10  C    5.264621   4.939591   3.736882   2.528234   3.087477
    11  H    5.186451   5.139141   4.137541   2.813726   2.868522
    12  H    4.931862   4.117786   2.727142   2.206265   3.473800
    13  H    6.324055   5.900659   4.617765   3.523198   4.172112
    14  C    1.497871   2.565783   3.846552   4.365302   3.818436
    15  H    2.194940   3.500151   4.651538   4.902598   4.058261
    16  C    2.540164   3.075841   4.475613   5.299025   4.993912
    17  H    2.842865   2.836473   4.199257   5.262502   5.253128
    18  H    3.528607   4.170729   5.568990   6.349297   5.936623
    19  C    1.421835   2.435295   2.806513   2.454493   1.403094
    20  H    2.178618   3.431943   3.905167   3.446270   2.168379
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484458   0.000000
     8  H    5.010183   4.344505   0.000000
     9  C    4.690213   2.722696   2.780028   0.000000
    10  C    5.866138   3.990994   2.843009   1.343184   0.000000
    11  H    6.142822   4.612489   2.340694   2.139737   1.096417
    12  H    4.802786   2.492081   3.808677   1.100777   2.112789
    13  H    6.767175   4.678966   3.870509   2.131482   1.096398
    14  C    2.797918   4.731054   4.685505   5.865561   6.729941
    15  H    3.872108   5.623330   4.728103   6.380929   7.095796
    16  C    2.791817   5.150696   5.935269   6.772755   7.749108
    17  H    2.183845   4.665703   6.283708   6.659974   7.741656
    18  H    3.851183   6.242354   6.814680   7.834221   8.774627
    19  C    3.435470   3.905113   2.167789   3.841868   4.467404
    20  H    4.346278   5.003766   2.490445   4.724136   5.156038
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106014   0.000000
    13  H    1.862464   2.454891   0.000000
    14  C    6.569573   6.411950   7.800426   0.000000
    15  H    6.783227   7.048298   8.187773   1.100441   0.000000
    16  C    7.691268   7.170467   8.786784   1.344177   2.109501
    17  H    7.824862   6.904378   8.723609   2.144277   3.106150
    18  H    8.657712   8.256807   9.826240   2.129797   2.445260
    19  C    4.185105   4.643618   5.558077   2.518033   2.656484
    20  H    4.685641   5.600788   6.238199   2.707752   2.377019
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095968   0.000000
    18  H    1.096217   1.860298   0.000000
    19  C    3.786729   4.239941   4.646916   0.000000
    20  H    4.051923   4.734905   4.713492   1.098665   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.73D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.410269    0.239397    0.013462
      2          6           0        0.885853   -1.081470   -0.018221
      3          6           0       -0.496547   -1.309251    0.042768
      4          6           0       -1.416600   -0.229435    0.134779
      5          6           0       -0.894981    1.090776    0.162092
      6          1           0        1.569627   -1.936924   -0.091987
      7          1           0       -0.879676   -2.338585    0.018080
      8          1           0       -1.582999    1.942883    0.239642
      9          6           0       -2.891237   -0.508419    0.149172
     10          6           0       -3.843011    0.312760   -0.324047
     11          1           0       -3.610425    1.300924   -0.738252
     12          1           0       -3.174715   -1.506013    0.518166
     13          1           0       -4.901986    0.029083   -0.310390
     14          6           0        2.877363    0.536090   -0.043319
     15          1           0        3.126593    1.607409   -0.009681
     16          6           0        3.874226   -0.361576   -0.128583
     17          1           0        3.695432   -1.442230   -0.165527
     18          1           0        4.922907   -0.044369   -0.165188
     19          6           0        0.488487    1.317944    0.106574
     20          1           0        0.872310    2.346930    0.137071
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.5459480      0.6872016      0.6019333
 Leave Link  202 at Mon Sep  1 17:07:34 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0872203176 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=   20 SFac= 1.00D+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 17:07:34 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:07:34 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:07:34 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000021   -0.000003    0.000008 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:07:35 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306944768618    
 DIIS: error= 6.98D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306944768618     IErMin= 1 ErrMin= 6.98D-05
 ErrMax= 6.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-07 BMatP= 5.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=4.10D-05 MaxDP=4.78D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306946840009     Delta-E=       -0.000002071391 Rises=F Damp=F
 DIIS: error= 9.74D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306946840009     IErMin= 2 ErrMin= 9.74D-06
 ErrMax= 9.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-09 BMatP= 5.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D+00 0.111D+01
 Coeff:     -0.107D+00 0.111D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=5.63D-06 MaxDP=7.05D-05 DE=-2.07D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306946869271     Delta-E=       -0.000000029262 Rises=F Damp=F
 DIIS: error= 7.04D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306946869271     IErMin= 3 ErrMin= 7.04D-06
 ErrMax= 7.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 9.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-01 0.549D+00 0.509D+00
 Coeff:     -0.581D-01 0.549D+00 0.509D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.76D-06 MaxDP=4.51D-05 DE=-2.93D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306946873783     Delta-E=       -0.000000004512 Rises=F Damp=F
 DIIS: error= 2.42D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306946873783     IErMin= 4 ErrMin= 2.42D-06
 ErrMax= 2.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 3.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.810D-02 0.608D-01 0.247D+00 0.700D+00
 Coeff:     -0.810D-02 0.608D-01 0.247D+00 0.700D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=5.48D-07 MaxDP=9.98D-06 DE=-4.51D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306946874224     Delta-E=       -0.000000000440 Rises=F Damp=F
 DIIS: error= 9.95D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306946874224     IErMin= 5 ErrMin= 9.95D-07
 ErrMax= 9.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-11 BMatP= 3.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-02 0.421D-02 0.120D+00 0.424D+00 0.454D+00
 Coeff:     -0.151D-02 0.421D-02 0.120D+00 0.424D+00 0.454D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=4.39D-06 DE=-4.40D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306946874314     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306946874314     IErMin= 6 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 6.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-03-0.479D-02 0.210D-01 0.900D-01 0.171D+00 0.722D+00
 Coeff:      0.267D-03-0.479D-02 0.210D-01 0.900D-01 0.171D+00 0.722D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.17D-08 MaxDP=1.10D-06 DE=-8.99D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306946874311     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306946874314     IErMin= 7 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-13 BMatP= 1.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-03-0.328D-02-0.265D-02 0.141D-04 0.467D-01 0.443D+00
 Coeff-Com:  0.516D+00
 Coeff:      0.331D-03-0.328D-02-0.265D-02 0.141D-04 0.467D-01 0.443D+00
 Coeff:      0.516D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=4.40D-07 DE= 2.39D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306946874313     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.97D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 6 EnMin= -382.306946874314     IErMin= 8 ErrMin= 1.97D-08
 ErrMax= 1.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-14 BMatP= 7.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-03-0.138D-02-0.227D-02-0.409D-02 0.144D-01 0.178D+00
 Coeff-Com:  0.257D+00 0.558D+00
 Coeff:      0.150D-03-0.138D-02-0.227D-02-0.409D-02 0.144D-01 0.178D+00
 Coeff:      0.257D+00 0.558D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.19D-09 MaxDP=8.10D-08 DE=-1.82D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306946874     A.U. after    8 cycles
            NFock=  8  Conv=0.42D-08     -V/T= 2.0172
 KE= 3.758499980024D+02 PE=-1.776809643414D+03 EE= 5.725654782197D+02
 Leave Link  502 at Mon Sep  1 17:07:45 2014, MaxMem=   131072000 cpu:        10.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:07:45 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 17:07:45 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:07:48 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.64778691D-02-3.28856695D-03-1.08654340D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000020186   -0.000003719    0.000016827
      2        6           0.000021638   -0.000030638    0.000005070
      3        6          -0.000180850   -0.000015386    0.002297258
      4        6           0.000843253    0.000224998   -0.002114034
      5        6          -0.000012015   -0.000001799   -0.000034390
      6        1           0.000002042   -0.000001077    0.000000795
      7        1           0.000002717   -0.000002547    0.000001610
      8        1           0.000007837    0.000004088    0.000001181
      9        6          -0.001750895   -0.000365023   -0.002607248
     10        6           0.001086685    0.000179074    0.002447936
     11        1           0.000003857   -0.000000454   -0.000011385
     12        1           0.000001213   -0.000002643    0.000008964
     13        1          -0.000004871    0.000002261   -0.000004993
     14        6          -0.000005040   -0.000003552   -0.000005105
     15        1           0.000001402    0.000001316   -0.000005480
     16        6          -0.000000023    0.000000387    0.000002002
     17        1           0.000002017   -0.000002468   -0.000010689
     18        1           0.000000504   -0.000000766    0.000000382
     19        6           0.000002978    0.000016279    0.000012112
     20        1          -0.000002263    0.000001669   -0.000000814
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002607248 RMS     0.000680045
 Leave Link  716 at Mon Sep  1 17:07:48 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002461463 RMS     0.000386912
 Search for a local minimum.
 Step number   5 out of a maximum of  100 on scan point     2 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .95614D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
 DE= -7.46D-07 DEPred=-8.81D-07 R= 8.47D-01
 Trust test= 8.47D-01 RLast= 8.48D-03 DXMaxT set to 5.05D-01
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00788   0.01408   0.01528   0.01830   0.01850
     Eigenvalues ---    0.01884   0.01924   0.01935   0.01944   0.01973
     Eigenvalues ---    0.02027   0.02317   0.02823   0.02826   0.02985
     Eigenvalues ---    0.04256   0.15168   0.15897   0.15975   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16016   0.19886   0.21990   0.22016   0.22897
     Eigenvalues ---    0.23720   0.24390   0.24986   0.32305   0.32636
     Eigenvalues ---    0.33637   0.33639   0.33828   0.33840   0.33945
     Eigenvalues ---    0.33954   0.34102   0.34104   0.34129   0.34190
     Eigenvalues ---    0.39164   0.39644   0.41975   0.42618   0.43631
     Eigenvalues ---    0.45434   0.56131   0.563051000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2
 RFO step:  Lambda=-4.46971066D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.14D-04 SmlDif=  1.00D-05
 RMS Error=  0.3370212824D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.82317    0.15066    0.02429    0.00188
 Iteration  1 RMS(Cart)=  0.00031200 RMS(Int)=  0.00000036
 Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000036
 Iteration  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000021
 ITry= 1 IFail=0 DXMaxC= 1.42D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68627  -0.00002  -0.00001  -0.00003  -0.00004   2.68623
    R2        2.83057   0.00000  -0.00002   0.00003   0.00001   2.83058
    R3        2.68688   0.00002   0.00000   0.00003   0.00003   2.68691
    R4        2.65009   0.00003   0.00001   0.00004   0.00004   2.65013
    R5        2.07422   0.00000   0.00001  -0.00001   0.00000   2.07421
    R6        2.68645  -0.00004   0.00001  -0.00008  -0.00006   2.68638
    R7        2.07606   0.00000  -0.00001   0.00001  -0.00001   2.07605
    R8        2.68301  -0.00002  -0.00005   0.00005   0.00000   2.68300
    R9        2.83622  -0.00005  -0.00010  -0.00002  -0.00012   2.83610
   R10        2.07480   0.00001   0.00002   0.00000   0.00002   2.07482
   R11        2.65146   0.00000   0.00001  -0.00003  -0.00002   2.65145
   R12        2.53825  -0.00003  -0.00003  -0.00001  -0.00004   2.53820
   R13        2.08017   0.00000   0.00000   0.00000   0.00000   2.08017
   R14        2.07193   0.00001   0.00002   0.00000   0.00002   2.07194
   R15        2.07189   0.00000   0.00001   0.00000   0.00001   2.07190
   R16        2.07953   0.00000   0.00000   0.00000   0.00000   2.07953
   R17        2.54013   0.00000   0.00001  -0.00001   0.00000   2.54013
   R18        2.07108   0.00000   0.00000   0.00000   0.00000   2.07108
   R19        2.07155   0.00000   0.00000   0.00000   0.00000   2.07155
   R20        2.07618   0.00000   0.00000  -0.00001  -0.00001   2.07617
    A1        2.14664   0.00000   0.00003  -0.00004  -0.00001   2.14663
    A2        2.05685   0.00000  -0.00003   0.00001  -0.00002   2.05683
    A3        2.07969   0.00001   0.00000   0.00003   0.00003   2.07972
    A4        2.11019   0.00000   0.00000   0.00000   0.00000   2.11019
    A5        2.08963   0.00000   0.00000  -0.00001  -0.00001   2.08962
    A6        2.08337   0.00000   0.00000   0.00001   0.00001   2.08337
    A7        2.11463  -0.00001   0.00001   0.00001   0.00002   2.11464
    A8        2.08861   0.00001   0.00002  -0.00003  -0.00002   2.08860
    A9        2.07994   0.00001  -0.00003   0.00003   0.00000   2.07994
   A10        2.05983   0.00003  -0.00001   0.00000  -0.00001   2.05983
   A11        2.08899   0.00000  -0.00007   0.00003  -0.00003   2.08896
   A12        2.13369   0.00000   0.00006  -0.00005   0.00002   2.13370
   A13        2.08610   0.00001  -0.00004   0.00007   0.00003   2.08613
   A14        2.10836  -0.00002  -0.00001   0.00000   0.00000   2.10836
   A15        2.08865   0.00000   0.00004  -0.00007  -0.00003   2.08863
   A16        2.18853   0.00001   0.00009  -0.00011  -0.00002   2.18851
   A17        2.00942  -0.00002  -0.00003   0.00004   0.00001   2.00944
   A18        2.08252   0.00010  -0.00003   0.00007   0.00004   2.08256
   A19        2.13387   0.00000   0.00005  -0.00002   0.00003   2.13390
   A20        2.11980   0.00000  -0.00008   0.00006  -0.00002   2.11978
   A21        2.02950   0.00000   0.00003  -0.00004  -0.00001   2.02949
   A22        1.99710   0.00000   0.00001  -0.00003  -0.00002   1.99708
   A23        2.20993   0.00001  -0.00001   0.00004   0.00002   2.20996
   A24        2.07615   0.00000   0.00000  -0.00001  -0.00001   2.07615
   A25        2.14081   0.00000  -0.00001   0.00003   0.00002   2.14082
   A26        2.11570   0.00000   0.00001  -0.00001  -0.00001   2.11569
   A27        2.02668   0.00000   0.00000  -0.00002  -0.00001   2.02667
   A28        2.11649   0.00000   0.00003  -0.00002   0.00001   2.11650
   A29        2.07805   0.00000  -0.00002   0.00002   0.00000   2.07805
   A30        2.08864   0.00000  -0.00001  -0.00001  -0.00001   2.08863
    D1        3.13722   0.00000   0.00016   0.00022   0.00038   3.13760
    D2       -0.00501   0.00005   0.00015   0.00012   0.00026  -0.00474
    D3       -0.00174   0.00007  -0.00005   0.00007   0.00001  -0.00173
    D4        3.13921   0.00012  -0.00007  -0.00004  -0.00011   3.13911
    D5        3.14120   0.00004  -0.00026   0.00032   0.00006   3.14125
    D6       -0.00033   0.00004  -0.00021   0.00040   0.00020  -0.00013
    D7       -0.00306  -0.00003  -0.00004   0.00047   0.00043  -0.00263
    D8        3.13860  -0.00003   0.00001   0.00056   0.00058   3.13918
    D9       -0.00287  -0.00007   0.00004  -0.00005  -0.00001  -0.00288
   D10        3.13683  -0.00012   0.00009   0.00013   0.00022   3.13705
   D11        3.14125   0.00000  -0.00017  -0.00020  -0.00037   3.14088
   D12       -0.00224  -0.00005  -0.00012  -0.00001  -0.00013  -0.00237
   D13        0.00268   0.00016  -0.00010  -0.00014  -0.00024   0.00244
   D14       -3.14022   0.00011  -0.00001   0.00004   0.00002  -3.14020
   D15       -3.13828   0.00011  -0.00008  -0.00004  -0.00012  -3.13840
   D16        0.00201   0.00006   0.00001   0.00014   0.00014   0.00215
   D17        0.00097  -0.00038   0.00026   0.00020   0.00046   0.00142
   D18        3.10396   0.00044   0.00000  -0.00019  -0.00019   3.10377
   D19       -3.13933  -0.00033   0.00017   0.00002   0.00019  -3.13914
   D20       -0.03634   0.00049  -0.00009  -0.00036  -0.00045  -0.03679
   D21       -3.13438   0.00033  -0.00030   0.00001  -0.00029  -3.13467
   D22       -0.00556   0.00038  -0.00027  -0.00018  -0.00045  -0.00601
   D23        0.04687  -0.00051  -0.00003   0.00040   0.00037   0.04724
   D24       -3.10750  -0.00046   0.00000   0.00021   0.00021  -3.10729
   D25       -2.61800  -0.00246   0.00000   0.00000   0.00000  -2.61800
   D26        0.44357  -0.00113   0.00052  -0.00012   0.00041   0.44397
   D27        0.48331  -0.00161  -0.00027  -0.00040  -0.00067   0.48263
   D28       -2.73832  -0.00028   0.00025  -0.00052  -0.00027  -2.73858
   D29        0.00662  -0.00016   0.00012   0.00011   0.00024   0.00686
   D30       -3.13307  -0.00011   0.00007  -0.00007   0.00000  -3.13307
   D31        3.13542  -0.00011   0.00015  -0.00008   0.00007   3.13549
   D32       -0.00427  -0.00006   0.00010  -0.00026  -0.00016  -0.00443
   D33       -0.04174   0.00070   0.00050  -0.00007   0.00043  -0.04131
   D34        3.10620   0.00068   0.00021  -0.00026  -0.00004   3.10616
   D35       -3.10023  -0.00068  -0.00004   0.00005   0.00001  -3.10022
   D36        0.04771  -0.00069  -0.00033  -0.00014  -0.00046   0.04725
   D37       -0.00053   0.00001   0.00002   0.00012   0.00013  -0.00040
   D38        3.14108   0.00000  -0.00005   0.00003  -0.00001   3.14107
   D39        3.14113   0.00001   0.00008   0.00021   0.00028   3.14141
   D40       -0.00044   0.00000   0.00001   0.00012   0.00013  -0.00031
         Item               Value     Threshold  Converged?
 Maximum Force            0.000046     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.001423     0.001800     YES
 RMS     Displacement     0.000312     0.001200     YES
 Predicted change in Energy=-4.467066D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4215         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4979         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4218         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4024         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0976         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4216         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0986         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4198         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.5009         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.0979         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4031         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3432         -DE/DX =    0.0                 !
 ! R13   R(9,12)                 1.1008         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.0964         -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0964         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1004         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3442         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0987         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9932         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.849          -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1576         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.905          -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7268         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3681         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.1592         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6687         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.172          -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.0197         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              119.6904         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              122.2513         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.5249         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.8            -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.6711         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             125.3937         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             115.1315         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            119.3194         -DE/DX =    0.0001              !
 ! A19   A(9,10,11)            122.2616         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.4557         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.2818         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4252         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6199         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9549         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6591         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2204         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1204         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.2661         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.0637         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6701         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           179.7496         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)            -0.2869         -DE/DX =    0.0001              !
 ! D3    D(19,1,2,3)            -0.0998         -DE/DX =    0.0001              !
 ! D4    D(19,1,2,6)           179.8638         -DE/DX =    0.0001              !
 ! D5    D(2,1,14,15)          179.9773         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)           -0.0187         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)          -0.1752         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)         179.8288         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)            -0.1645         -DE/DX =   -0.0001              !
 ! D10   D(2,1,19,20)          179.7271         -DE/DX =   -0.0001              !
 ! D11   D(14,1,19,5)          179.9802         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.1283         -DE/DX =   -0.0001              !
 ! D13   D(1,2,3,4)              0.1534         -DE/DX =    0.0002              !
 ! D14   D(1,2,3,7)           -179.9213         -DE/DX =    0.0001              !
 ! D15   D(6,2,3,4)           -179.8103         -DE/DX =    0.0001              !
 ! D16   D(6,2,3,7)              0.115          -DE/DX =    0.0001              !
 ! D17   D(2,3,4,5)              0.0553         -DE/DX =   -0.0004              !
 ! D18   D(2,3,4,9)            177.8437         -DE/DX =    0.0004              !
 ! D19   D(7,3,4,5)           -179.8704         -DE/DX =   -0.0003              !
 ! D20   D(7,3,4,9)             -2.082          -DE/DX =    0.0005              !
 ! D21   D(3,4,5,8)           -179.5865         -DE/DX =    0.0003              !
 ! D22   D(3,4,5,19)            -0.3184         -DE/DX =    0.0004              !
 ! D23   D(9,4,5,8)              2.6852         -DE/DX =   -0.0005              !
 ! D24   D(9,4,5,19)          -178.0467         -DE/DX =   -0.0005              !
 ! D25   D(3,4,9,10)          -150.0001         -DE/DX =   -0.0025              !
 ! D26   D(3,4,9,12)            25.4145         -DE/DX =   -0.0011              !
 ! D27   D(5,4,9,10)            27.6914         -DE/DX =   -0.0016              !
 ! D28   D(5,4,9,12)          -156.894          -DE/DX =   -0.0003              !
 ! D29   D(4,5,19,1)             0.3792         -DE/DX =   -0.0002              !
 ! D30   D(4,5,19,20)         -179.5117         -DE/DX =   -0.0001              !
 ! D31   D(8,5,19,1)           179.6462         -DE/DX =   -0.0001              !
 ! D32   D(8,5,19,20)           -0.2446         -DE/DX =   -0.0001              !
 ! D33   D(4,9,10,11)           -2.3917         -DE/DX =    0.0007              !
 ! D34   D(4,9,10,13)          177.9721         -DE/DX =    0.0007              !
 ! D35   D(12,9,10,11)        -177.6301         -DE/DX =   -0.0007              !
 ! D36   D(12,9,10,13)           2.7337         -DE/DX =   -0.0007              !
 ! D37   D(1,14,16,17)          -0.0305         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         179.9706         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        179.9737         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)         -0.0252         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.03193106 RMS(Int)=  0.04690640
 Iteration  2 RMS(Cart)=  0.01447652 RMS(Int)=  0.04412738
 Iteration  3 RMS(Cart)=  0.00654352 RMS(Int)=  0.04312310
 Iteration  4 RMS(Cart)=  0.00297522 RMS(Int)=  0.04272344
 Iteration  5 RMS(Cart)=  0.00135504 RMS(Int)=  0.04255366
 Iteration  6 RMS(Cart)=  0.00061745 RMS(Int)=  0.04247888
 Iteration  7 RMS(Cart)=  0.00028140 RMS(Int)=  0.04244534
 Iteration  8 RMS(Cart)=  0.00012826 RMS(Int)=  0.04243017
 Iteration  9 RMS(Cart)=  0.00005846 RMS(Int)=  0.04242328
 Iteration 10 RMS(Cart)=  0.00002665 RMS(Int)=  0.04242014
 Iteration 11 RMS(Cart)=  0.00001215 RMS(Int)=  0.04241871
 Iteration 12 RMS(Cart)=  0.00000554 RMS(Int)=  0.04241806
 Iteration 13 RMS(Cart)=  0.00000252 RMS(Int)=  0.04241776
 Iteration 14 RMS(Cart)=  0.00000115 RMS(Int)=  0.04241763
 Iteration 15 RMS(Cart)=  0.00000052 RMS(Int)=  0.04241756
 Iteration  1 RMS(Cart)=  0.03206745 RMS(Int)=  0.03022211
 Iteration  2 RMS(Cart)=  0.03221543 RMS(Int)=  0.02815482
 Iteration  3 RMS(Cart)=  0.02892650 RMS(Int)=  0.03197869
 Iteration  4 RMS(Cart)=  0.01590465 RMS(Int)=  0.03583003
 Iteration  5 RMS(Cart)=  0.00869156 RMS(Int)=  0.03829655
 Iteration  6 RMS(Cart)=  0.00473306 RMS(Int)=  0.03972500
 Iteration  7 RMS(Cart)=  0.00257235 RMS(Int)=  0.04052353
 Iteration  8 RMS(Cart)=  0.00139652 RMS(Int)=  0.04096315
 Iteration  9 RMS(Cart)=  0.00075772 RMS(Int)=  0.04120341
 Iteration 10 RMS(Cart)=  0.00041099 RMS(Int)=  0.04133423
 Iteration 11 RMS(Cart)=  0.00022288 RMS(Int)=  0.04140532
 Iteration 12 RMS(Cart)=  0.00012086 RMS(Int)=  0.04144391
 Iteration 13 RMS(Cart)=  0.00006553 RMS(Int)=  0.04146485
 Iteration 14 RMS(Cart)=  0.00003553 RMS(Int)=  0.04147620
 Iteration 15 RMS(Cart)=  0.00001927 RMS(Int)=  0.04148236
 Iteration 16 RMS(Cart)=  0.00001045 RMS(Int)=  0.04148570
 Iteration 17 RMS(Cart)=  0.00000566 RMS(Int)=  0.04148751
 Iteration 18 RMS(Cart)=  0.00000307 RMS(Int)=  0.04148849
 Iteration 19 RMS(Cart)=  0.00000166 RMS(Int)=  0.04148902
 Iteration 20 RMS(Cart)=  0.00000090 RMS(Int)=  0.04148931
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:07:48 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        0.288684   -1.393816    0.080755
      2          6           0       -1.027694   -0.871596   -0.014453
      3          6           0       -1.268765    0.504033    0.114574
      4          6           0       -0.217040    1.426318    0.383814
      5          6           0        1.105284    0.903941    0.412400
      6          1           0       -1.869940   -1.550447   -0.202737
      7          1           0       -2.295399    0.882993    0.016299
      8          1           0        1.950058    1.590621    0.555802
      9          6           0       -0.495280    2.900745    0.345797
     10          6           0        0.119700    3.771060   -0.482672
     11          1           0        0.997278    3.493973   -1.083680
     12          1           0       -1.462571    3.221072    0.763460
     13          1           0       -0.229972    4.805440   -0.589338
     14          6           0        0.600773   -2.853458   -0.046422
     15          1           0        1.669799   -3.099397    0.042050
     16          6           0       -0.281101   -3.847416   -0.251586
     17          1           0       -1.358610   -3.671625   -0.348556
     18          1           0        0.046664   -4.890521   -0.331624
     19          6           0        1.348813   -0.472572    0.289813
     20          1           0        2.379318   -0.849347    0.346304
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.419376   0.000000
     3  C    2.455325   1.402540   0.000000
     4  C    2.881104   2.469046   1.424509   0.000000
     5  C    2.460997   2.807904   2.425847   1.422053   0.000000
     6  H    2.182787   1.098029   2.164021   3.455033   3.905684
     7  H    3.444633   2.164857   1.098747   2.179414   3.423737
     8  H    3.448579   3.905728   3.425810   2.180112   1.098061
     9  C    4.373568   3.826721   2.529025   1.500931   2.559974
    10  C    5.198263   4.805205   3.599722   2.522301   3.161155
    11  H    5.074297   4.929701   3.938337   2.811281   2.993023
    12  H    4.982988   4.188579   2.800163   2.217345   3.476524
    13  H    6.256900   5.761561   4.480701   3.516483   4.243593
    14  C    1.498042   2.565289   3.846277   4.378403   3.818782
    15  H    2.194991   3.498965   4.650282   4.915187   4.059870
    16  C    2.540720   3.077196   4.477126   5.312260   4.993829
    17  H    2.843642   2.839242   4.202224   5.275280   5.252202
    18  H    3.529246   4.172122   5.570517   6.362692   5.937174
    19  C    1.419953   2.428905   2.799318   2.463030   1.403254
    20  H    2.176629   3.426131   3.897929   3.452700   2.168306
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.480045   0.000000
     8  H    5.003406   4.337707   0.000000
     9  C    4.690809   2.724026   2.782123   0.000000
    10  C    5.688187   3.797710   3.030339   1.349819   0.000000
    11  H    5.868831   4.343834   2.686716   2.150129   1.099150
    12  H    4.885374   2.592000   3.787813   1.101228   2.087801
    13  H    6.575428   4.474189   4.049561   2.138394   1.097083
    14  C    2.797623   4.727876   4.683277   5.870777   6.656274
    15  H    3.871553   5.619865   4.726389   6.386042   7.062670
    16  C    2.793360   5.148391   5.933143   6.777935   7.632510
    17  H    2.186805   4.664251   6.281431   6.665096   7.589265
    18  H    3.853061   6.240174   6.812902   7.839415   8.663206
    19  C    3.429984   3.897774   2.165413   3.844877   4.485071
    20  H    4.341565   4.996287   2.486281   4.725093   5.209725
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.088245   0.000000
    13  H    1.862918   2.420658   0.000000
    14  C    6.443835   6.466314   7.722928   0.000000
    15  H    6.722505   7.090874   8.154399   1.100514   0.000000
    16  C    7.498174   7.238073   8.659596   1.344524   2.109921
    17  H    7.578681   6.982596   8.555257   2.144729   3.106651
    18  H    8.471658   8.323157   9.703329   2.130259   2.445880
    19  C    4.212308   4.665965   5.578788   2.518181   2.657936
    20  H    4.776957   5.612703   6.297653   2.708121   2.378805
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096053   0.000000
    18  H    1.096314   1.860320   0.000000
    19  C    3.786726   4.239291   4.647585   0.000000
    20  H    4.052619   4.734997   4.715077   1.098678   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 6.28D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.406322    0.233481    0.025969
      2          6           0        0.843576   -1.069413    0.005634
      3          6           0       -0.540718   -1.258926    0.127843
      4          6           0       -1.432475   -0.164071    0.315696
      5          6           0       -0.868460    1.140520    0.269178
      6          1           0        1.497639   -1.942606   -0.118475
      7          1           0       -0.950970   -2.277448    0.088460
      8          1           0       -1.529647    2.013631    0.348216
      9          6           0       -2.914390   -0.398190    0.271995
     10          6           0       -3.753049    0.189736   -0.607212
     11          1           0       -3.439732    1.018366   -1.257854
     12          1           0       -3.271264   -1.326599    0.744648
     13          1           0       -4.796527   -0.133673   -0.707966
     14          6           0        2.876827    0.491340   -0.097542
     15          1           0        3.155631    1.555662   -0.072711
     16          6           0        3.844768   -0.432250   -0.231020
     17          1           0        3.635914   -1.507754   -0.262688
     18          1           0        4.898840   -0.142813   -0.315059
     19          6           0        0.516706    1.332867    0.153253
     20          1           0        0.925475    2.352668    0.150664
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3567503      0.6906495      0.6129096
 Leave Link  202 at Mon Sep  1 17:07:48 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.2171893598 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=   20 SFac= 1.00D+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 17:07:48 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:07:49 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:07:49 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999813    0.018712    0.001141    0.004799 Ang=   2.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.198395315464    
 Leave Link  401 at Mon Sep  1 17:07:49 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.218518537586    
 DIIS: error= 2.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.218518537586     IErMin= 1 ErrMin= 2.18D-02
 ErrMax= 2.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-02 BMatP= 2.50D-02
 IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.80D-03 MaxDP=1.81D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.246728332343     Delta-E=       -0.028209794757 Rises=F Damp=F
 DIIS: error= 1.69D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.246728332343     IErMin= 2 ErrMin= 1.69D-02
 ErrMax= 1.69D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-02 BMatP= 2.50D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.000D+00 0.100D+01
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=7.77D-03 MaxDP=9.53D-02 DE=-2.82D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.275819159428     Delta-E=       -0.029090827086 Rises=F Damp=F
 DIIS: error= 1.07D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.275819159428     IErMin= 3 ErrMin= 1.07D-02
 ErrMax= 1.07D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 2.50D-02
 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
 Coeff-Com:  0.753D-01 0.370D+00 0.555D+00
 Coeff-En:   0.000D+00 0.238D+00 0.762D+00
 Coeff:      0.672D-01 0.356D+00 0.577D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=3.84D-03 MaxDP=6.52D-02 DE=-2.91D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.294709712412     Delta-E=       -0.018890552983 Rises=F Damp=F
 DIIS: error= 7.98D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.294709712412     IErMin= 4 ErrMin= 7.98D-03
 ErrMax= 7.98D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-03 BMatP= 1.82D-02
 IDIUse=3 WtCom= 9.20D-01 WtEn= 7.98D-02
 Coeff-Com:  0.730D-02 0.189D+00 0.373D+00 0.430D+00
 Coeff-En:   0.000D+00 0.000D+00 0.965D-01 0.904D+00
 Coeff:      0.672D-02 0.174D+00 0.351D+00 0.468D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.58D-03 MaxDP=3.66D-02 DE=-1.89D-02 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.299505492776     Delta-E=       -0.004795780364 Rises=F Damp=F
 DIIS: error= 2.11D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299505492776     IErMin= 5 ErrMin= 2.11D-03
 ErrMax= 2.11D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 4.04D-03
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02
 Coeff-Com: -0.169D-02 0.162D-01 0.495D-01 0.225D+00 0.711D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.367D-01 0.963D+00
 Coeff:     -0.166D-02 0.158D-01 0.485D-01 0.221D+00 0.716D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=3.71D-04 MaxDP=7.21D-03 DE=-4.80D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.299810189984     Delta-E=       -0.000304697209 Rises=F Damp=F
 DIIS: error= 4.48D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299810189984     IErMin= 6 ErrMin= 4.48D-04
 ErrMax= 4.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 2.56D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03
 Coeff-Com: -0.113D-02-0.371D-03 0.917D-02 0.107D+00 0.417D+00 0.468D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.113D-02-0.369D-03 0.913D-02 0.106D+00 0.416D+00 0.471D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=9.47D-05 MaxDP=1.55D-03 DE=-3.05D-04 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.299833875284     Delta-E=       -0.000023685299 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299833875284     IErMin= 7 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-07 BMatP= 1.97D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com: -0.655D-03-0.429D-03 0.454D-02 0.581D-01 0.229D+00 0.272D+00
 Coeff-Com:  0.438D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.655D-03-0.428D-03 0.454D-02 0.580D-01 0.228D+00 0.272D+00
 Coeff:      0.438D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.50D-05 MaxDP=3.48D-04 DE=-2.37D-05 OVMax= 0.00D+00

 Cycle   8  Pass 0  IDiag  1:
 E= -382.299834325689     Delta-E=       -0.000000450405 Rises=F Damp=F
 DIIS: error= 2.34D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.299834325689     IErMin= 8 ErrMin= 2.34D-05
 ErrMax= 2.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 3.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-03-0.129D-03 0.510D-03 0.862D-02 0.336D-01 0.460D-01
 Coeff-Com:  0.223D+00 0.688D+00
 Coeff:     -0.115D-03-0.129D-03 0.510D-03 0.862D-02 0.336D-01 0.460D-01
 Coeff:      0.223D+00 0.688D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=4.22D-06 MaxDP=1.03D-04 DE=-4.50D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -382.299851620379     Delta-E=       -0.000017294690 Rises=F Damp=F
 DIIS: error= 8.16D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299851620379     IErMin= 1 ErrMin= 8.16D-06
 ErrMax= 8.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 3.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=4.22D-06 MaxDP=1.03D-04 DE=-1.73D-05 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.299851620511     Delta-E=       -0.000000000132 Rises=F Damp=F
 DIIS: error= 9.10D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299851620511     IErMin= 1 ErrMin= 8.16D-06
 ErrMax= 9.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-09 BMatP= 3.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D+00 0.479D+00
 Coeff:      0.521D+00 0.479D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.91D-06 MaxDP=3.28D-05 DE=-1.32D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.299851626226     Delta-E=       -0.000000005715 Rises=F Damp=F
 DIIS: error= 3.36D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299851626226     IErMin= 3 ErrMin= 3.36D-06
 ErrMax= 3.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-10 BMatP= 3.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D+00 0.266D+00 0.581D+00
 Coeff:      0.154D+00 0.266D+00 0.581D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=5.98D-07 MaxDP=1.25D-05 DE=-5.72D-09 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.299851626804     Delta-E=       -0.000000000578 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299851626804     IErMin= 4 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-11 BMatP= 4.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.465D-02 0.668D-01 0.321D+00 0.617D+00
 Coeff:     -0.465D-02 0.668D-01 0.321D+00 0.617D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=3.81D-06 DE=-5.78D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.299851626882     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 3.27D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299851626882     IErMin= 5 ErrMin= 3.27D-07
 ErrMax= 3.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-12 BMatP= 6.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.977D-02 0.273D-01 0.163D+00 0.366D+00 0.454D+00
 Coeff:     -0.977D-02 0.273D-01 0.163D+00 0.366D+00 0.454D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=5.80D-08 MaxDP=9.68D-07 DE=-7.80D-11 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.299851626891     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 3.42D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299851626891     IErMin= 6 ErrMin= 3.42D-08
 ErrMax= 3.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-14 BMatP= 6.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.333D-02 0.749D-02 0.483D-01 0.115D+00 0.180D+00 0.653D+00
 Coeff:     -0.333D-02 0.749D-02 0.483D-01 0.115D+00 0.180D+00 0.653D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=1.72D-07 DE=-8.87D-12 OVMax= 0.00D+00

 Cycle  15  Pass 1  IDiag  1:
 E= -382.299851626894     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.05D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299851626894     IErMin= 7 ErrMin= 2.05D-08
 ErrMax= 2.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-14 BMatP= 9.68D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.560D-03 0.189D-03 0.368D-02 0.126D-01 0.387D-01 0.405D+00
 Coeff-Com:  0.541D+00
 Coeff:     -0.560D-03 0.189D-03 0.368D-02 0.126D-01 0.387D-01 0.405D+00
 Coeff:      0.541D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=4.29D-09 MaxDP=7.03D-08 DE=-2.50D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299851627     A.U. after   15 cycles
            NFock= 15  Conv=0.43D-08     -V/T= 2.0172
 KE= 3.758470651647D+02 PE=-1.777085935297D+03 EE= 5.727218291454D+02
 Leave Link  502 at Mon Sep  1 17:08:02 2014, MaxMem=   131072000 cpu:        13.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:08:03 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 17:08:03 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:08:06 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-3.93349756D-02-2.67734708D-02-7.52143326D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000642043   -0.000779055    0.000035210
      2        6          -0.001067868    0.000561101   -0.000200165
      3        6          -0.003258135    0.002827403    0.008531195
      4        6           0.008627350   -0.008797719   -0.014155252
      5        6          -0.000468419    0.003538723    0.005043050
      6        1           0.000099592    0.000537671   -0.000257035
      7        1          -0.000326966   -0.000235028    0.000682171
      8        1           0.000202688    0.000424261    0.000520537
      9        6          -0.012905435    0.006914548   -0.019483513
     10        6           0.005288414   -0.004775612    0.007566877
     11        1          -0.000038718    0.000281014    0.002528276
     12        1           0.002499232   -0.000658258    0.008415536
     13        1          -0.000077383   -0.000164728    0.000871832
     14        6          -0.000281280   -0.000401183   -0.000038959
     15        1          -0.000036477   -0.000030074   -0.000000689
     16        6           0.000316440    0.000379123    0.000115241
     17        1           0.000038985    0.000033327    0.000038598
     18        1           0.000005839    0.000088635   -0.000008553
     19        6           0.000692816   -0.000016960   -0.000038763
     20        1           0.000047283    0.000272813   -0.000165594
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019483513 RMS     0.004607301
 Leave Link  716 at Mon Sep  1 17:08:06 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010026548 RMS     0.002219707
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point     3 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15859D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00788   0.01442   0.01530   0.01830   0.01852
     Eigenvalues ---    0.01886   0.01925   0.01936   0.01950   0.01974
     Eigenvalues ---    0.02038   0.02394   0.02822   0.02825   0.02996
     Eigenvalues ---    0.04258   0.14994   0.15622   0.15918   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16015   0.19884   0.21991   0.21995   0.22794
     Eigenvalues ---    0.23520   0.24039   0.24979   0.32296   0.32636
     Eigenvalues ---    0.33637   0.33639   0.33828   0.33840   0.33945
     Eigenvalues ---    0.33954   0.34102   0.34104   0.34129   0.34190
     Eigenvalues ---    0.39149   0.39590   0.41970   0.42616   0.43632
     Eigenvalues ---    0.45434   0.56130   0.563051000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.10569706D-03 EMin= 7.87734445D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.04935544 RMS(Int)=  0.00683637
 Iteration  2 RMS(Cart)=  0.00956876 RMS(Int)=  0.00087355
 Iteration  3 RMS(Cart)=  0.00012210 RMS(Int)=  0.00086407
 Iteration  4 RMS(Cart)=  0.00000023 RMS(Int)=  0.00086407
 Iteration  1 RMS(Cart)=  0.00018239 RMS(Int)=  0.00008899
 Iteration  2 RMS(Cart)=  0.00010000 RMS(Int)=  0.00009940
 Iteration  3 RMS(Cart)=  0.00005483 RMS(Int)=  0.00011235
 Iteration  4 RMS(Cart)=  0.00003007 RMS(Int)=  0.00012094
 Iteration  5 RMS(Cart)=  0.00001649 RMS(Int)=  0.00012599
 Iteration  6 RMS(Cart)=  0.00000904 RMS(Int)=  0.00012886
 Iteration  7 RMS(Cart)=  0.00000496 RMS(Int)=  0.00013046
 Iteration  8 RMS(Cart)=  0.00000272 RMS(Int)=  0.00013134
 Iteration  9 RMS(Cart)=  0.00000149 RMS(Int)=  0.00013182
 Iteration 10 RMS(Cart)=  0.00000082 RMS(Int)=  0.00013209
 ITry= 1 IFail=0 DXMaxC= 3.16D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68223   0.00224   0.00000   0.00546   0.00536   2.68759
    R2        2.83089  -0.00007   0.00000   0.00033   0.00033   2.83122
    R3        2.68332   0.00140   0.00000   0.00185   0.00174   2.68506
    R4        2.65042  -0.00048   0.00000  -0.00064  -0.00063   2.64978
    R5        2.07497  -0.00036   0.00000  -0.00079  -0.00079   2.07419
    R6        2.69193  -0.00215   0.00000  -0.00656  -0.00646   2.68548
    R7        2.07633   0.00016   0.00000   0.00003   0.00003   2.07636
    R8        2.68729  -0.00232   0.00000  -0.00795  -0.00784   2.67945
    R9        2.83635   0.00254   0.00000   0.01453   0.01453   2.85088
   R10        2.07503   0.00049   0.00000   0.00076   0.00076   2.07579
   R11        2.65177  -0.00003   0.00000   0.00207   0.00206   2.65383
   R12        2.55079  -0.00738   0.00000  -0.01474  -0.01474   2.53605
   R13        2.08102   0.00081   0.00000   0.00175   0.00175   2.08277
   R14        2.07709  -0.00148   0.00000  -0.00402  -0.00402   2.07308
   R15        2.07319  -0.00021   0.00000  -0.00065  -0.00065   2.07253
   R16        2.07967  -0.00003   0.00000  -0.00012  -0.00012   2.07955
   R17        2.54078  -0.00063   0.00000  -0.00105  -0.00105   2.53973
   R18        2.07124  -0.00004   0.00000  -0.00014  -0.00014   2.07110
   R19        2.07173  -0.00008   0.00000  -0.00023  -0.00023   2.07150
   R20        2.07620  -0.00006   0.00000  -0.00003  -0.00003   2.07617
    A1        2.14839  -0.00026   0.00000  -0.00235  -0.00227   2.14612
    A2        2.05284   0.00051   0.00000   0.00474   0.00453   2.05736
    A3        2.08187  -0.00025   0.00000  -0.00225  -0.00217   2.07970
    A4        2.11076  -0.00016   0.00000   0.00078   0.00070   2.11145
    A5        2.08912   0.00045   0.00000   0.00071   0.00075   2.08987
    A6        2.08325  -0.00029   0.00000  -0.00145  -0.00141   2.08184
    A7        2.12410  -0.00241   0.00000  -0.01278  -0.01265   2.11145
    A8        2.08364   0.00098   0.00000   0.00509   0.00502   2.08866
    A9        2.07539   0.00144   0.00000   0.00773   0.00766   2.08305
   A10        2.04036   0.00478   0.00000   0.02298   0.02208   2.06244
   A11        2.08789  -0.00079   0.00000   0.00949   0.00812   2.09601
   A12        2.13381  -0.00312   0.00000  -0.01441  -0.01597   2.11785
   A13        2.08092   0.00071   0.00000   0.00055   0.00046   2.08138
   A14        2.11760  -0.00184   0.00000  -0.00924  -0.00911   2.10849
   A15        2.08442   0.00114   0.00000   0.00887   0.00879   2.09321
   A16        2.17058  -0.00102   0.00000  -0.00602  -0.01010   2.16048
   A17        2.02525  -0.00200   0.00000   0.00730   0.00294   2.02819
   A18        2.03244   0.00577   0.00000   0.05092   0.04708   2.07952
   A19        2.13746  -0.00052   0.00000  -0.00927  -0.00934   2.12812
   A20        2.12043  -0.00043   0.00000   0.00189   0.00182   2.12225
   A21        2.02528   0.00094   0.00000   0.00727   0.00720   2.03248
   A22        1.99686   0.00010   0.00000   0.00039   0.00039   1.99726
   A23        2.21008  -0.00013   0.00000  -0.00031  -0.00031   2.20977
   A24        2.07624   0.00003   0.00000  -0.00008  -0.00008   2.07615
   A25        2.14092  -0.00004   0.00000  -0.00028  -0.00028   2.14064
   A26        2.11581  -0.00002   0.00000  -0.00005  -0.00005   2.11576
   A27        2.02645   0.00005   0.00000   0.00032   0.00032   2.02678
   A28        2.11731  -0.00069   0.00000  -0.00272  -0.00282   2.11449
   A29        2.07756   0.00061   0.00000   0.00197   0.00201   2.07957
   A30        2.08827   0.00008   0.00000   0.00081   0.00085   2.08912
    D1        3.13915  -0.00008   0.00000  -0.00230  -0.00237   3.13679
    D2       -0.01429   0.00017   0.00000   0.00176   0.00178  -0.01252
    D3       -0.01659   0.00044   0.00000   0.00930   0.00919  -0.00740
    D4        3.11315   0.00069   0.00000   0.01336   0.01333   3.12648
    D5        3.13291   0.00024   0.00000   0.00344   0.00339   3.13630
    D6       -0.00847   0.00021   0.00000   0.00086   0.00081  -0.00766
    D7        0.00569  -0.00029   0.00000  -0.00840  -0.00835  -0.00266
    D8       -3.13569  -0.00032   0.00000  -0.01098  -0.01093   3.13656
    D9        0.01149  -0.00043   0.00000  -0.00928  -0.00930   0.00219
   D10       -3.11976  -0.00075   0.00000  -0.01603  -0.01587  -3.13563
   D11        3.13949   0.00007   0.00000   0.00186   0.00179   3.14128
   D12        0.00824  -0.00025   0.00000  -0.00489  -0.00478   0.00346
   D13       -0.03249   0.00115   0.00000   0.02050   0.02049  -0.01200
   D14        3.12017   0.00081   0.00000   0.01571   0.01587   3.13604
   D15        3.12091   0.00090   0.00000   0.01645   0.01635   3.13726
   D16       -0.00961   0.00056   0.00000   0.01165   0.01173   0.00213
   D17        0.08355  -0.00233   0.00000  -0.04715  -0.04769   0.03587
   D18        3.01078   0.00167   0.00000   0.04136   0.04250   3.05328
   D19       -3.06906  -0.00200   0.00000  -0.04239  -0.04310  -3.11216
   D20       -0.14184   0.00201   0.00000   0.04612   0.04709  -0.09475
   D21        3.07729   0.00198   0.00000   0.03823   0.03865   3.11594
   D22       -0.08840   0.00232   0.00000   0.04690   0.04738  -0.04102
   D23        0.15615  -0.00249   0.00000  -0.05612  -0.05599   0.10016
   D24       -3.00954  -0.00215   0.00000  -0.04745  -0.04726  -3.05680
   D25       -2.09440  -0.01003   0.00000   0.00000   0.00001  -2.09439
   D26        0.68367  -0.00008   0.00000   0.17720   0.17625   0.85991
   D27        0.82094  -0.00478   0.00000   0.09836   0.09806   0.91900
   D28       -2.68418   0.00517   0.00000   0.27557   0.27430  -2.40988
   D29        0.04285  -0.00117   0.00000  -0.02057  -0.02031   0.02254
   D30       -3.10915  -0.00085   0.00000  -0.01378  -0.01370  -3.12284
   D31       -3.12288  -0.00084   0.00000  -0.01200  -0.01164  -3.13452
   D32        0.00830  -0.00051   0.00000  -0.00521  -0.00503   0.00328
   D33       -0.18291   0.00255   0.00000   0.06572   0.06713  -0.11579
   D34        2.96458   0.00475   0.00000   0.08850   0.08990   3.05448
   D35       -2.95963  -0.00596   0.00000  -0.10389  -0.10529  -3.06492
   D36        0.18787  -0.00377   0.00000  -0.08112  -0.08252   0.10535
   D37       -0.00040  -0.00001   0.00000  -0.00112  -0.00112  -0.00152
   D38        3.14107   0.00000   0.00000   0.00112   0.00112  -3.14100
   D39        3.14141  -0.00004   0.00000  -0.00380  -0.00380   3.13761
   D40       -0.00031  -0.00003   0.00000  -0.00156  -0.00156  -0.00187
         Item               Value     Threshold  Converged?
 Maximum Force            0.007378     0.000450     NO 
 RMS     Force            0.001586     0.000300     NO 
 Maximum Displacement     0.316492     0.001800     NO 
 RMS     Displacement     0.057206     0.001200     NO 
 Predicted change in Energy=-2.431400D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:08:06 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        0.287646   -1.392290    0.072387
      2          6           0       -1.031947   -0.875071   -0.045285
      3          6           0       -1.280941    0.500131    0.068741
      4          6           0       -0.224124    1.416466    0.319688
      5          6           0        1.096356    0.907504    0.407716
      6          1           0       -1.869659   -1.558358   -0.235308
      7          1           0       -2.308222    0.876998   -0.030985
      8          1           0        1.929568    1.603023    0.576913
      9          6           0       -0.495134    2.900536    0.325440
     10          6           0        0.099386    3.770966   -0.505173
     11          1           0        0.909550    3.468221   -1.180038
     12          1           0       -1.352645    3.236377    0.930940
     13          1           0       -0.182836    4.830580   -0.525164
     14          6           0        0.603410   -2.852846   -0.035868
     15          1           0        1.671037   -3.096949    0.071756
     16          6           0       -0.274264   -3.849445   -0.242562
     17          1           0       -1.350586   -3.675725   -0.354490
     18          1           0        0.055507   -4.892889   -0.306675
     19          6           0        1.344747   -0.470472    0.299693
     20          1           0        2.373151   -0.846758    0.388274
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422212   0.000000
     3  C    2.457994   1.402205   0.000000
     4  C    2.865690   2.457015   1.421093   0.000000
     5  C    2.460795   2.812909   2.435651   1.417906   0.000000
     6  H    2.185456   1.097612   2.162502   3.444617   3.910397
     7  H    3.449476   2.167678   1.098763   2.181161   3.432862
     8  H    3.452876   3.911349   3.432489   2.177007   1.098461
     9  C    4.370942   3.831555   2.538766   1.508623   2.551820
    10  C    5.198868   4.803860   3.596254   2.515696   3.166502
    11  H    5.057657   4.890936   3.894517   2.782821   3.018796
    12  H    4.985201   4.237908   2.869769   2.226941   3.419798
    13  H    6.269173   5.788413   4.506811   3.517336   4.230499
    14  C    1.498216   2.566336   3.847620   4.363286   3.818376
    15  H    2.195367   3.500938   4.653297   4.901431   4.059406
    16  C    2.540187   3.075696   4.475391   5.296080   4.992998
    17  H    2.842552   2.835631   4.197827   5.258692   5.251140
    18  H    3.528707   4.170581   5.568815   6.346534   5.936184
    19  C    1.420873   2.435443   2.808851   2.454036   1.404345
    20  H    2.178698   3.432706   3.907506   3.445683   2.169798
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.482951   0.000000
     8  H    5.008809   4.342294   0.000000
     9  C    4.699521   2.740262   2.761514   0.000000
    10  C    5.687853   3.794270   3.036521   1.342021   0.000000
    11  H    5.820912   4.288218   2.757948   2.135853   1.097025
    12  H    4.961545   2.721231   3.683220   1.102155   2.111066
    13  H    6.614222   4.515783   4.011727   2.132165   1.096736
    14  C    2.798490   4.731740   4.689239   5.868454   6.659518
    15  H    3.872736   5.624706   4.734106   6.381731   7.069031
    16  C    2.791848   5.149856   5.937830   6.777438   7.634085
    17  H    2.183319   4.663583   6.284274   6.666432   7.588039
    18  H    3.851033   6.241380   6.818336   7.838383   8.666240
    19  C    3.435423   3.907583   2.172152   3.840510   4.493165
    20  H    4.347030   5.006233   2.496754   4.719452   5.224140
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.102823   0.000000
    13  H    1.864991   2.455642   0.000000
    14  C    6.431076   6.468347   7.739034   0.000000
    15  H    6.726687   7.070494   8.163265   1.100453   0.000000
    16  C    7.471848   7.262844   8.685106   1.343966   2.109323
    17  H    7.538283   7.030611   8.587782   2.144003   3.105941
    18  H    8.449871   8.342635   9.728844   2.129627   2.445107
    19  C    4.229929   4.627648   5.578087   2.517517   2.656465
    20  H    4.818794   5.554102   6.292823   2.708555   2.378341
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095982   0.000000
    18  H    1.096191   1.860342   0.000000
    19  C    3.785855   4.238682   4.646246   0.000000
    20  H    4.052517   4.735079   4.714404   1.098660   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.37D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.404438    0.234402    0.020683
      2          6           0        0.844753   -1.072911    0.001459
      3          6           0       -0.539082   -1.267314    0.117169
      4          6           0       -1.422205   -0.164707    0.271631
      5          6           0       -0.870438    1.141394    0.261129
      6          1           0        1.501649   -1.944815   -0.112665
      7          1           0       -0.948941   -2.286519    0.094441
      8          1           0       -1.539494    2.007550    0.354695
      9          6           0       -2.914465   -0.386150    0.279761
     10          6           0       -3.756028    0.168139   -0.606555
     11          1           0       -3.419538    0.911667   -1.339634
     12          1           0       -3.284897   -1.181307    0.947032
     13          1           0       -4.824200   -0.080284   -0.617727
     14          6           0        2.875743    0.493022   -0.093474
     15          1           0        3.154182    1.557356   -0.067787
     16          6           0        3.844598   -0.430180   -0.217010
     17          1           0        3.636253   -1.505802   -0.245392
     18          1           0        4.899058   -0.140567   -0.293651
     19          6           0        0.516088    1.335585    0.151487
     20          1           0        0.925519    2.355040    0.163009
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3684184      0.6906114      0.6130869
 Leave Link  202 at Mon Sep  1 17:08:06 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.2678023549 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=   20 SFac= 1.00D+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 17:08:06 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:08:06 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:08:06 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.004344   -0.000009   -0.000110 Ang=   0.50 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.201323063484    
 Leave Link  401 at Mon Sep  1 17:08:07 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.294697068024    
 DIIS: error= 5.96D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.294697068024     IErMin= 1 ErrMin= 5.96D-03
 ErrMax= 5.96D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.87D-03
 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.96D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 GapD=    0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.38D-03 MaxDP=3.93D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302218521847     Delta-E=       -0.007521453822 Rises=F Damp=F
 DIIS: error= 9.10D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302218521847     IErMin= 2 ErrMin= 9.10D-04
 ErrMax= 9.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-05 BMatP= 1.87D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.10D-03
 Coeff-Com: -0.133D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.131D+00 0.113D+01
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=3.93D-04 MaxDP=6.00D-03 DE=-7.52D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302339692703     Delta-E=       -0.000121170856 Rises=F Damp=F
 DIIS: error= 7.94D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302339692703     IErMin= 3 ErrMin= 7.94D-04
 ErrMax= 7.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 3.80D-05
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.94D-03
 Coeff-Com: -0.843D-01 0.681D+00 0.403D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.836D-01 0.676D+00 0.408D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=2.45D-03 DE=-1.21D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302370641357     Delta-E=       -0.000030948654 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302370641357     IErMin= 4 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 2.55D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com: -0.914D-02 0.616D-01 0.157D+00 0.791D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.912D-02 0.615D-01 0.157D+00 0.791D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.51D-05 MaxDP=4.69D-04 DE=-3.09D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302371407262     Delta-E=       -0.000000765905 Rises=F Damp=F
 DIIS: error= 9.42D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302371407262     IErMin= 5 ErrMin= 9.42D-05
 ErrMax= 9.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 8.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-03-0.590D-02 0.699D-01 0.485D+00 0.451D+00
 Coeff:     -0.199D-03-0.590D-02 0.699D-01 0.485D+00 0.451D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=2.51D-04 DE=-7.66D-07 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.302371694558     Delta-E=       -0.000000287296 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302371694558     IErMin= 6 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 2.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.714D-03-0.716D-02 0.860D-02 0.841D-01 0.151D+00 0.763D+00
 Coeff:      0.714D-03-0.716D-02 0.860D-02 0.841D-01 0.151D+00 0.763D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=2.88D-05 DE=-2.87D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.302399434662     Delta-E=       -0.000027740104 Rises=F Damp=F
 DIIS: error= 7.05D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302399434662     IErMin= 1 ErrMin= 7.05D-06
 ErrMax= 7.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 2.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=2.88D-05 DE=-2.77D-05 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302399434148     Delta-E=        0.000000000514 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302399434662     IErMin= 1 ErrMin= 7.05D-06
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 2.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D+00 0.438D+00
 Coeff:      0.562D+00 0.438D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=4.00D-05 DE= 5.14D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302399438782     Delta-E=       -0.000000004634 Rises=F Damp=F
 DIIS: error= 2.71D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302399438782     IErMin= 3 ErrMin= 2.71D-06
 ErrMax= 2.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 2.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-01 0.218D+00 0.761D+00
 Coeff:      0.213D-01 0.218D+00 0.761D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=4.17D-07 MaxDP=1.10D-05 DE=-4.63D-09 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302399439127     Delta-E=       -0.000000000345 Rises=F Damp=F
 DIIS: error= 8.08D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302399439127     IErMin= 4 ErrMin= 8.08D-07
 ErrMax= 8.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 3.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-01 0.106D+00 0.440D+00 0.467D+00
 Coeff:     -0.133D-01 0.106D+00 0.440D+00 0.467D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.80D-06 DE=-3.45D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302399439178     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302399439178     IErMin= 5 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 4.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.740D-02 0.366D-01 0.159D+00 0.222D+00 0.589D+00
 Coeff:     -0.740D-02 0.366D-01 0.159D+00 0.222D+00 0.589D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.86D-08 MaxDP=5.61D-07 DE=-5.17D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.302399439182     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 4.66D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302399439182     IErMin= 6 ErrMin= 4.66D-08
 ErrMax= 4.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 1.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-02 0.113D-01 0.510D-01 0.862D-01 0.330D+00 0.525D+00
 Coeff:     -0.291D-02 0.113D-01 0.510D-01 0.862D-01 0.330D+00 0.525D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=9.53D-09 MaxDP=1.63D-07 DE=-3.52D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302399439     A.U. after   12 cycles
            NFock= 12  Conv=0.95D-08     -V/T= 2.0172
 KE= 3.758532481068D+02 PE=-1.777200420039D+03 EE= 5.727769701386D+02
 Leave Link  502 at Mon Sep  1 17:08:18 2014, MaxMem=   131072000 cpu:        10.8
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:08:18 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 17:08:18 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:08:21 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.00886341D-02-1.52135615D-02-2.70947976D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000227908    0.000285531    0.000192945
      2        6           0.000465076   -0.000611656   -0.000080020
      3        6          -0.000900398    0.000765474    0.005631884
      4        6           0.004493028   -0.000582534   -0.007253430
      5        6          -0.000386496    0.000605667    0.001426916
      6        1           0.000058952   -0.000101349   -0.000062392
      7        1           0.000127305   -0.000035279    0.000043260
      8        1           0.000025646   -0.000171719   -0.000058431
      9        6          -0.009256467    0.000284731   -0.006499784
     10        6           0.004351046    0.000129652    0.005153887
     11        1          -0.000026083    0.000076203   -0.000003545
     12        1           0.001456780   -0.000217660    0.001677061
     13        1           0.000061422    0.000042459   -0.000042874
     14        6          -0.000066432   -0.000077330    0.000035141
     15        1           0.000023640    0.000024682   -0.000113797
     16        6          -0.000040954   -0.000046757    0.000114719
     17        1           0.000021825   -0.000013812   -0.000106532
     18        1          -0.000009527   -0.000007626   -0.000011062
     19        6          -0.000154932   -0.000326896    0.000062506
     20        1          -0.000015523   -0.000021783   -0.000106452
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009256467 RMS     0.002192272
 Leave Link  716 at Mon Sep  1 17:08:21 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005984531 RMS     0.000998041
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point     3 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .34107D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -2.55D-03 DEPred=-2.43D-03 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 4.13D-01 DXNew= 8.4853D-01 1.2394D+00
 Trust test= 1.05D+00 RLast= 4.13D-01 DXMaxT set to 8.49D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00788   0.01314   0.01531   0.01830   0.01852
     Eigenvalues ---    0.01884   0.01926   0.01936   0.01941   0.01972
     Eigenvalues ---    0.01983   0.02322   0.02818   0.02825   0.03006
     Eigenvalues ---    0.04264   0.15163   0.15838   0.15941   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16006
     Eigenvalues ---    0.16029   0.20004   0.21995   0.22015   0.22901
     Eigenvalues ---    0.23713   0.24286   0.24985   0.32237   0.32629
     Eigenvalues ---    0.33638   0.33656   0.33828   0.33841   0.33946
     Eigenvalues ---    0.33959   0.34102   0.34104   0.34129   0.34189
     Eigenvalues ---    0.39208   0.39658   0.41973   0.42620   0.43647
     Eigenvalues ---    0.45476   0.55860   0.562801000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.08999543D-04 EMin= 7.87727660D-03
 Quartic linear search produced a step of  0.35464.
 Iteration  1 RMS(Cart)=  0.02971550 RMS(Int)=  0.00109782
 Iteration  2 RMS(Cart)=  0.00101741 RMS(Int)=  0.00047225
 Iteration  3 RMS(Cart)=  0.00000055 RMS(Int)=  0.00047225
 Iteration  1 RMS(Cart)=  0.00008659 RMS(Int)=  0.00004263
 Iteration  2 RMS(Cart)=  0.00004760 RMS(Int)=  0.00004762
 Iteration  3 RMS(Cart)=  0.00002616 RMS(Int)=  0.00005383
 Iteration  4 RMS(Cart)=  0.00001438 RMS(Int)=  0.00005797
 Iteration  5 RMS(Cart)=  0.00000790 RMS(Int)=  0.00006041
 Iteration  6 RMS(Cart)=  0.00000434 RMS(Int)=  0.00006180
 Iteration  7 RMS(Cart)=  0.00000239 RMS(Int)=  0.00006257
 Iteration  8 RMS(Cart)=  0.00000131 RMS(Int)=  0.00006300
 Iteration  9 RMS(Cart)=  0.00000072 RMS(Int)=  0.00006324
 ITry= 1 IFail=0 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68759  -0.00044   0.00190  -0.00323  -0.00140   2.68619
    R2        2.83122   0.00011   0.00012   0.00045   0.00057   2.83179
    R3        2.68506  -0.00013   0.00062  -0.00175  -0.00121   2.68386
    R4        2.64978   0.00058  -0.00022   0.00194   0.00172   2.65150
    R5        2.07419   0.00003  -0.00028   0.00050   0.00022   2.07441
    R6        2.68548  -0.00059  -0.00229   0.00023  -0.00199   2.68349
    R7        2.07636  -0.00013   0.00001  -0.00069  -0.00068   2.07568
    R8        2.67945  -0.00032  -0.00278   0.00100  -0.00171   2.67774
    R9        2.85088   0.00093   0.00515   0.00138   0.00653   2.85742
   R10        2.07579  -0.00010   0.00027  -0.00092  -0.00065   2.07514
   R11        2.65383   0.00031   0.00073   0.00099   0.00172   2.65555
   R12        2.53605  -0.00106  -0.00523   0.00219  -0.00303   2.53302
   R13        2.08277  -0.00028   0.00062  -0.00194  -0.00132   2.08145
   R14        2.07308  -0.00004  -0.00142   0.00131  -0.00011   2.07296
   R15        2.07253   0.00003  -0.00023   0.00030   0.00007   2.07260
   R16        2.07955   0.00001  -0.00004   0.00006   0.00002   2.07957
   R17        2.53973   0.00006  -0.00037   0.00054   0.00016   2.53989
   R18        2.07110  -0.00002  -0.00005  -0.00001  -0.00006   2.07104
   R19        2.07150   0.00001  -0.00008   0.00010   0.00002   2.07152
   R20        2.07617  -0.00002  -0.00001   0.00002   0.00001   2.07618
    A1        2.14612  -0.00006  -0.00081   0.00032  -0.00044   2.14568
    A2        2.05736   0.00000   0.00160  -0.00115   0.00034   2.05771
    A3        2.07970   0.00006  -0.00077   0.00081   0.00009   2.07979
    A4        2.11145  -0.00003   0.00025  -0.00022   0.00000   2.11145
    A5        2.08987  -0.00010   0.00026  -0.00165  -0.00137   2.08850
    A6        2.08184   0.00014  -0.00050   0.00187   0.00138   2.08322
    A7        2.11145  -0.00009  -0.00449   0.00343  -0.00095   2.11050
    A8        2.08866   0.00006   0.00178  -0.00106   0.00066   2.08932
    A9        2.08305   0.00003   0.00272  -0.00235   0.00031   2.08336
   A10        2.06244   0.00029   0.00783  -0.00523   0.00207   2.06451
   A11        2.09601  -0.00015   0.00288   0.00079   0.00283   2.09884
   A12        2.11785   0.00013  -0.00566   0.00571  -0.00084   2.11701
   A13        2.08138   0.00026   0.00016   0.00074   0.00084   2.08222
   A14        2.10849  -0.00020  -0.00323   0.00189  -0.00123   2.10726
   A15        2.09321  -0.00005   0.00312  -0.00259   0.00046   2.09367
   A16        2.16048   0.00060  -0.00358   0.00615   0.00027   2.16075
   A17        2.02819  -0.00080   0.00104   0.00111  -0.00022   2.02798
   A18        2.07952   0.00091   0.01670  -0.00476   0.00970   2.08922
   A19        2.12812   0.00004  -0.00331   0.00164  -0.00171   2.12641
   A20        2.12225   0.00006   0.00065   0.00152   0.00212   2.12437
   A21        2.03248  -0.00010   0.00255  -0.00271  -0.00020   2.03228
   A22        1.99726  -0.00006   0.00014  -0.00050  -0.00037   1.99689
   A23        2.20977   0.00008  -0.00011   0.00061   0.00050   2.21027
   A24        2.07615  -0.00002  -0.00003  -0.00010  -0.00013   2.07602
   A25        2.14064   0.00003  -0.00010   0.00023   0.00013   2.14077
   A26        2.11576   0.00000  -0.00002   0.00004   0.00002   2.11578
   A27        2.02678  -0.00002   0.00011  -0.00026  -0.00014   2.02663
   A28        2.11449   0.00007  -0.00100   0.00123   0.00020   2.11469
   A29        2.07957  -0.00007   0.00071  -0.00153  -0.00080   2.07876
   A30        2.08912   0.00000   0.00030   0.00029   0.00060   2.08972
    D1        3.13679   0.00001  -0.00084   0.00236   0.00149   3.13827
    D2       -0.01252   0.00015   0.00063   0.00329   0.00393  -0.00858
    D3       -0.00740   0.00017   0.00326  -0.00298   0.00023  -0.00717
    D4        3.12648   0.00032   0.00473  -0.00204   0.00268   3.12915
    D5        3.13630   0.00005   0.00120  -0.00590  -0.00471   3.13159
    D6       -0.00766   0.00010   0.00029  -0.00168  -0.00141  -0.00906
    D7       -0.00266  -0.00012  -0.00296  -0.00050  -0.00344  -0.00610
    D8        3.13656  -0.00007  -0.00388   0.00373  -0.00013   3.13643
    D9        0.00219  -0.00019  -0.00330   0.00204  -0.00127   0.00091
   D10       -3.13563  -0.00028  -0.00563   0.00461  -0.00096  -3.13660
   D11        3.14128  -0.00003   0.00064  -0.00309  -0.00248   3.13880
   D12        0.00346  -0.00013  -0.00169  -0.00052  -0.00217   0.00129
   D13       -0.01200   0.00052   0.00727   0.00181   0.00908  -0.00292
   D14        3.13604   0.00034   0.00563  -0.00164   0.00406   3.14011
   D15        3.13726   0.00038   0.00580   0.00089   0.00666  -3.13926
   D16        0.00213   0.00020   0.00416  -0.00256   0.00164   0.00376
   D17        0.03587  -0.00116  -0.01691   0.00024  -0.01690   0.01897
   D18        3.05328   0.00130   0.01507   0.01199   0.02755   3.08082
   D19       -3.11216  -0.00098  -0.01529   0.00369  -0.01189  -3.12405
   D20       -0.09475   0.00148   0.01670   0.01544   0.03255  -0.06220
   D21        3.11594   0.00095   0.01371  -0.00426   0.00962   3.12556
   D22       -0.04102   0.00114   0.01680  -0.00116   0.01584  -0.02518
   D23        0.10016  -0.00152  -0.01986  -0.01578  -0.03559   0.06457
   D24       -3.05680  -0.00133  -0.01676  -0.01269  -0.02937  -3.08616
   D25       -2.09439  -0.00598   0.00000   0.00000   0.00000  -2.09439
   D26        0.85991  -0.00153   0.06250   0.01490   0.07688   0.93679
   D27        0.91900  -0.00343   0.03478   0.01133   0.04602   0.96502
   D28       -2.40988   0.00102   0.09728   0.02622   0.12290  -2.28698
   D29        0.02254  -0.00048  -0.00720   0.00011  -0.00699   0.01555
   D30       -3.12284  -0.00039  -0.00486  -0.00248  -0.00731  -3.13015
   D31       -3.13452  -0.00029  -0.00413   0.00326  -0.00073  -3.13524
   D32        0.00328  -0.00020  -0.00178   0.00067  -0.00104   0.00224
   D33       -0.11579   0.00221   0.02381   0.02537   0.04983  -0.06596
   D34        3.05448   0.00222   0.03188   0.00617   0.03870   3.09318
   D35       -3.06492  -0.00220  -0.03734   0.00943  -0.02856  -3.09348
   D36        0.10535  -0.00219  -0.02926  -0.00977  -0.03969   0.06566
   D37       -0.00152   0.00006  -0.00040   0.00196   0.00156   0.00005
   D38       -3.14100  -0.00003   0.00040  -0.00274  -0.00234   3.13985
   D39        3.13761   0.00012  -0.00135   0.00635   0.00501  -3.14057
   D40       -0.00187   0.00002  -0.00055   0.00165   0.00110  -0.00077
         Item               Value     Threshold  Converged?
 Maximum Force            0.001663     0.000450     NO 
 RMS     Force            0.000341     0.000300     NO 
 Maximum Displacement     0.132189     0.001800     NO 
 RMS     Displacement     0.029601     0.001200     NO 
 Predicted change in Energy=-2.254265D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:08:21 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        0.287131   -1.395299    0.073942
      2          6           0       -1.029959   -0.877765   -0.060280
      3          6           0       -1.278858    0.499213    0.043233
      4          6           0       -0.222018    1.415378    0.288688
      5          6           0        1.095264    0.905953    0.403342
      6          1           0       -1.865840   -1.562819   -0.252671
      7          1           0       -2.304649    0.876655   -0.065325
      8          1           0        1.927080    1.601258    0.577957
      9          6           0       -0.494546    2.902379    0.319384
     10          6           0        0.084627    3.783887   -0.507792
     11          1           0        0.851188    3.480874   -1.231600
     12          1           0       -1.292775    3.236421    1.000892
     13          1           0       -0.171621    4.850070   -0.485378
     14          6           0        0.602178   -2.857013   -0.024513
     15          1           0        1.668966   -3.101168    0.091110
     16          6           0       -0.274279   -3.854046   -0.234816
     17          1           0       -1.349166   -3.680126   -0.359217
     18          1           0        0.055592   -4.897814   -0.293018
     19          6           0        1.342585   -0.474005    0.306967
     20          1           0        2.369101   -0.852034    0.409094
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421472   0.000000
     3  C    2.458137   1.403116   0.000000
     4  C    2.864482   2.456228   1.420042   0.000000
     5  C    2.461168   2.813036   2.435482   1.417001   0.000000
     6  H    2.184038   1.097729   2.164273   3.444543   3.910668
     7  H    3.449419   2.168605   1.098405   2.180114   3.432188
     8  H    3.452944   3.911137   3.431979   2.176431   1.098116
     9  C    4.375077   3.836705   2.542954   1.512080   2.553481
    10  C    5.215687   4.813894   3.598862   2.517588   3.183404
    11  H    5.079338   4.889626   3.879769   2.780166   3.059874
    12  H    4.980780   4.256957   2.899934   2.229339   3.389820
    13  H    6.287124   5.807370   4.520549   3.521197   4.236848
    14  C    1.498518   2.565653   3.848004   4.362421   3.819176
    15  H    2.195393   3.500090   4.653461   4.900412   4.060005
    16  C    2.540855   3.075672   4.476310   5.295622   4.994045
    17  H    2.843506   2.836280   4.199260   5.258746   5.252509
    18  H    3.529289   4.170537   5.569714   6.346010   5.937133
    19  C    1.420235   2.434514   2.808679   2.453179   1.405255
    20  H    2.177628   3.431411   3.907343   3.445221   2.170993
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485696   0.000000
     8  H    5.008750   4.341243   0.000000
     9  C    4.705921   2.743726   2.761168   0.000000
    10  C    5.697076   3.788986   3.055709   1.340417   0.000000
    11  H    5.812004   4.254581   2.822232   2.133356   1.096964
    12  H    4.993248   2.780144   3.635946   1.101457   2.114967
    13  H    6.636993   4.529269   4.011235   2.131999   1.096773
    14  C    2.796088   4.731975   4.689832   5.872961   6.678546
    15  H    3.870343   5.624692   4.734602   6.385567   7.090331
    16  C    2.789822   5.150792   5.938596   6.782694   7.651232
    17  H    2.182039   4.665145   6.285309   6.672350   7.601929
    18  H    3.849120   6.242361   6.819018   7.843513   8.684406
    19  C    3.434050   3.907071   2.172968   3.843849   4.513972
    20  H    4.344867   5.005734   2.498508   4.722726   5.248930
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.104892   0.000000
    13  H    1.864855   2.463706   0.000000
    14  C    6.456616   6.463145   7.759529   0.000000
    15  H    6.763254   7.054406   8.181826   1.100462   0.000000
    16  C    7.487410   7.269046   8.708327   1.344053   2.109325
    17  H    7.542051   7.049234   8.612014   2.144128   3.105979
    18  H    8.468549   8.346141   9.752429   2.129723   2.445090
    19  C    4.271971   4.603686   5.591638   2.517302   2.656144
    20  H    4.875452   5.520419   6.306294   2.707392   2.376953
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095949   0.000000
    18  H    1.096200   1.860239   0.000000
    19  C    3.785822   4.238931   4.646118   0.000000
    20  H    4.051438   4.734333   4.713133   1.098667   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.64D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.407146    0.234364    0.020712
      2          6           0        0.846335   -1.071653    0.000836
      3          6           0       -0.539093   -1.264445    0.111077
      4          6           0       -1.420846   -0.159940    0.249277
      5          6           0       -0.867973    1.144753    0.249559
      6          1           0        1.504181   -1.943767   -0.107175
      7          1           0       -0.950224   -2.282825    0.091880
      8          1           0       -1.536057    2.011540    0.340123
      9          6           0       -2.916438   -0.379249    0.287918
     10          6           0       -3.771012    0.150955   -0.598257
     11          1           0       -3.436271    0.837941   -1.385232
     12          1           0       -3.282919   -1.100583    1.035299
     13          1           0       -4.845422   -0.066812   -0.564623
     14          6           0        2.879462    0.490653   -0.089547
     15          1           0        3.158719    1.554885   -0.068531
     16          6           0        3.847866   -0.433787   -0.208214
     17          1           0        3.638598   -1.509201   -0.236449
     18          1           0        4.902665   -0.145264   -0.284421
     19          6           0        0.520322    1.336526    0.146603
     20          1           0        0.932116    2.355022    0.159338
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3911874      0.6883671      0.6115463
 Leave Link  202 at Mon Sep  1 17:08:21 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0848703088 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=   20 SFac= 1.00D+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 17:08:21 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:08:22 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:08:22 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.003772   -0.000220    0.000093 Ang=   0.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.201689493171    
 Leave Link  401 at Mon Sep  1 17:08:22 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.300802207758    
 DIIS: error= 2.87D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.300802207758     IErMin= 1 ErrMin= 2.87D-03
 ErrMax= 2.87D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-04 BMatP= 4.56D-04
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 GapD=    0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.15D-03 MaxDP=1.93D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302583825881     Delta-E=       -0.001781618123 Rises=F Damp=F
 DIIS: error= 4.48D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302583825881     IErMin= 2 ErrMin= 4.48D-04
 ErrMax= 4.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 4.56D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03
 Coeff-Com: -0.134D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.133D+00 0.113D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.78D-04 MaxDP=2.92D-03 DE=-1.78D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302616484570     Delta-E=       -0.000032658689 Rises=F Damp=F
 DIIS: error= 2.05D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302616484570     IErMin= 3 ErrMin= 2.05D-04
 ErrMax= 2.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 7.91D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03
 Coeff-Com: -0.668D-01 0.548D+00 0.519D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.667D-01 0.547D+00 0.520D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.53D-05 MaxDP=7.81D-04 DE=-3.27D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302617874014     Delta-E=       -0.000001389444 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302617874014     IErMin= 4 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 1.43D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.414D-02 0.221D-01 0.330D+00 0.652D+00
 Coeff-En:   0.000D+00 0.000D+00 0.229D+00 0.771D+00
 Coeff:     -0.414D-02 0.221D-01 0.330D+00 0.652D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=2.94D-04 DE=-1.39D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302618309228     Delta-E=       -0.000000435214 Rises=F Damp=F
 DIIS: error= 2.03D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302618309228     IErMin= 5 ErrMin= 2.03D-05
 ErrMax= 2.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.693D-03-0.121D-01 0.151D+00 0.340D+00 0.520D+00
 Coeff:      0.693D-03-0.121D-01 0.151D+00 0.340D+00 0.520D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.57D-06 MaxDP=6.73D-05 DE=-4.35D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.302645033941     Delta-E=       -0.000026724713 Rises=F Damp=F
 DIIS: error= 7.24D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302645033941     IErMin= 1 ErrMin= 7.24D-06
 ErrMax= 7.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 2.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.57D-06 MaxDP=6.73D-05 DE=-2.67D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302645033703     Delta-E=        0.000000000238 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302645033941     IErMin= 1 ErrMin= 7.24D-06
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-09 BMatP= 2.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D+00 0.452D+00
 Coeff:      0.548D+00 0.452D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=3.07D-05 DE= 2.38D-10 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302645038261     Delta-E=       -0.000000004558 Rises=F Damp=F
 DIIS: error= 2.75D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302645038261     IErMin= 3 ErrMin= 2.75D-06
 ErrMax= 2.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 2.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-01 0.220D+00 0.757D+00
 Coeff:      0.224D-01 0.220D+00 0.757D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.48D-07 MaxDP=6.52D-06 DE=-4.56D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302645038582     Delta-E=       -0.000000000321 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302645038582     IErMin= 4 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-11 BMatP= 2.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-01 0.116D+00 0.484D+00 0.417D+00
 Coeff:     -0.163D-01 0.116D+00 0.484D+00 0.417D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=3.07D-06 DE=-3.21D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302645038666     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 8.63D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302645038666     IErMin= 5 ErrMin= 8.63D-08
 ErrMax= 8.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-13 BMatP= 6.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.638D-02 0.313D-01 0.136D+00 0.150D+00 0.689D+00
 Coeff:     -0.638D-02 0.313D-01 0.136D+00 0.150D+00 0.689D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=3.01D-07 DE=-8.40D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302645038665     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 2.60D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.302645038666     IErMin= 6 ErrMin= 2.60D-08
 ErrMax= 2.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-14 BMatP= 5.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-02 0.495D-02 0.235D-01 0.374D-01 0.337D+00 0.599D+00
 Coeff:     -0.178D-02 0.495D-02 0.235D-01 0.374D-01 0.337D+00 0.599D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=7.61D-09 MaxDP=1.72D-07 DE= 6.82D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302645039     A.U. after   11 cycles
            NFock= 11  Conv=0.76D-08     -V/T= 2.0172
 KE= 3.758534123744D+02 PE=-1.776837075584D+03 EE= 5.725961478624D+02
 Leave Link  502 at Mon Sep  1 17:08:33 2014, MaxMem=   131072000 cpu:        10.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:08:33 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 17:08:33 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:08:36 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-3.99843914D-02-9.82239355D-03-1.39479501D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000089429   -0.000097113   -0.000086060
      2        6          -0.000296560   -0.000014755    0.000057072
      3        6          -0.000555999   -0.000306448    0.004132119
      4        6           0.002490607    0.000728065   -0.004659391
      5        6          -0.000051463   -0.000212986    0.000033314
      6        1          -0.000017881    0.000105566    0.000037213
      7        1          -0.000133639   -0.000019121   -0.000040985
      8        1           0.000231756   -0.000009814    0.000029862
      9        6          -0.005044262   -0.001099551   -0.003184427
     10        6           0.003354196    0.000394342    0.003302054
     11        1           0.000061084    0.000153187    0.000039886
     12        1          -0.000082623   -0.000028206    0.000351918
     13        1          -0.000082017   -0.000028871   -0.000096579
     14        6          -0.000068175   -0.000147333   -0.000125426
     15        1          -0.000001423   -0.000011151    0.000080336
     16        6           0.000106746    0.000142428   -0.000072955
     17        1          -0.000029902   -0.000013355    0.000054307
     18        1          -0.000001043    0.000001412    0.000038196
     19        6           0.000188844    0.000358262    0.000070163
     20        1           0.000021183    0.000105442    0.000039383
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005044262 RMS     0.001327451
 Leave Link  716 at Mon Sep  1 17:08:36 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004433675 RMS     0.000705795
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point     3 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11534D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3
 DE= -2.46D-04 DEPred=-2.25D-04 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 1.86D-01 DXNew= 1.4270D+00 5.5945D-01
 Trust test= 1.09D+00 RLast= 1.86D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00788   0.01175   0.01528   0.01830   0.01847
     Eigenvalues ---    0.01884   0.01925   0.01935   0.01949   0.01971
     Eigenvalues ---    0.01999   0.02305   0.02814   0.02826   0.03010
     Eigenvalues ---    0.04277   0.15254   0.15840   0.15973   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16009
     Eigenvalues ---    0.16042   0.20051   0.21995   0.22017   0.22931
     Eigenvalues ---    0.23741   0.24365   0.24986   0.32346   0.32647
     Eigenvalues ---    0.33638   0.33684   0.33829   0.33850   0.33947
     Eigenvalues ---    0.33974   0.34102   0.34104   0.34129   0.34187
     Eigenvalues ---    0.39199   0.39661   0.41995   0.42675   0.43640
     Eigenvalues ---    0.45578   0.55748   0.562971000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-4.16106303D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.46D-04 SmlDif=  1.00D-05
 RMS Error=  0.3175079846D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.04490   -0.04490
 Iteration  1 RMS(Cart)=  0.00423798 RMS(Int)=  0.00001150
 Iteration  2 RMS(Cart)=  0.00001157 RMS(Int)=  0.00000813
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000813
 Iteration  1 RMS(Cart)=  0.00000085 RMS(Int)=  0.00000042
 ITry= 1 IFail=0 DXMaxC= 1.67D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68619   0.00019  -0.00006   0.00044   0.00038   2.68657
    R2        2.83179   0.00003   0.00003   0.00007   0.00009   2.83188
    R3        2.68386   0.00034  -0.00005   0.00083   0.00077   2.68463
    R4        2.65150  -0.00015   0.00008  -0.00036  -0.00029   2.65122
    R5        2.07441  -0.00006   0.00001  -0.00017  -0.00016   2.07424
    R6        2.68349  -0.00001  -0.00009   0.00006  -0.00003   2.68346
    R7        2.07568   0.00012  -0.00003   0.00037   0.00034   2.07603
    R8        2.67774   0.00007  -0.00008   0.00016   0.00009   2.67783
    R9        2.85742  -0.00027   0.00029  -0.00110  -0.00080   2.85661
   R10        2.07514   0.00017  -0.00003   0.00057   0.00054   2.07568
   R11        2.65555  -0.00031   0.00008  -0.00073  -0.00065   2.65489
   R12        2.53302  -0.00022  -0.00014  -0.00034  -0.00048   2.53254
   R13        2.08145   0.00027  -0.00006   0.00086   0.00080   2.08225
   R14        2.07296  -0.00003  -0.00001  -0.00004  -0.00004   2.07292
   R15        2.07260  -0.00001   0.00000  -0.00002  -0.00002   2.07258
   R16        2.07957   0.00001   0.00000   0.00003   0.00003   2.07960
   R17        2.53989  -0.00015   0.00001  -0.00027  -0.00027   2.53963
   R18        2.07104   0.00002   0.00000   0.00006   0.00005   2.07110
   R19        2.07152   0.00000   0.00000  -0.00001  -0.00001   2.07151
   R20        2.07618  -0.00001   0.00000  -0.00004  -0.00004   2.07614
    A1        2.14568  -0.00002  -0.00002  -0.00002  -0.00003   2.14565
    A2        2.05771   0.00004   0.00002   0.00010   0.00011   2.05782
    A3        2.07979  -0.00002   0.00000  -0.00008  -0.00008   2.07971
    A4        2.11145  -0.00011   0.00000  -0.00044  -0.00044   2.11101
    A5        2.08850   0.00015  -0.00006   0.00086   0.00080   2.08930
    A6        2.08322  -0.00004   0.00006  -0.00042  -0.00036   2.08286
    A7        2.11050   0.00000  -0.00004   0.00025   0.00021   2.11071
    A8        2.08932  -0.00007   0.00003  -0.00056  -0.00054   2.08878
    A9        2.08336   0.00007   0.00001   0.00032   0.00033   2.08369
   A10        2.06451   0.00018   0.00009   0.00022   0.00030   2.06481
   A11        2.09884  -0.00004   0.00013  -0.00016  -0.00005   2.09879
   A12        2.11701  -0.00003  -0.00004   0.00008   0.00003   2.11704
   A13        2.08222   0.00021   0.00004   0.00109   0.00112   2.08334
   A14        2.10726  -0.00009  -0.00006  -0.00021  -0.00026   2.10700
   A15        2.09367  -0.00012   0.00002  -0.00089  -0.00087   2.09280
   A16        2.16075   0.00054   0.00001   0.00230   0.00228   2.16303
   A17        2.02798  -0.00046  -0.00001  -0.00199  -0.00204   2.02594
   A18        2.08922   0.00015   0.00044  -0.00026   0.00014   2.08936
   A19        2.12641   0.00018  -0.00008   0.00128   0.00120   2.12761
   A20        2.12437  -0.00008   0.00010  -0.00062  -0.00052   2.12385
   A21        2.03228  -0.00010  -0.00001  -0.00065  -0.00066   2.03162
   A22        1.99689   0.00001  -0.00002   0.00005   0.00003   1.99693
   A23        2.21027  -0.00001   0.00002  -0.00008  -0.00006   2.21021
   A24        2.07602   0.00001  -0.00001   0.00003   0.00002   2.07605
   A25        2.14077   0.00002   0.00001   0.00013   0.00013   2.14090
   A26        2.11578  -0.00002   0.00000  -0.00012  -0.00012   2.11566
   A27        2.02663   0.00000  -0.00001  -0.00001  -0.00002   2.02662
   A28        2.11469  -0.00001   0.00001   0.00007   0.00008   2.11477
   A29        2.07876   0.00012  -0.00004   0.00073   0.00069   2.07946
   A30        2.08972  -0.00011   0.00003  -0.00079  -0.00077   2.08896
    D1        3.13827  -0.00002   0.00007  -0.00023  -0.00016   3.13811
    D2       -0.00858   0.00008   0.00018  -0.00027  -0.00009  -0.00868
    D3       -0.00717   0.00015   0.00001   0.00129   0.00130  -0.00587
    D4        3.12915   0.00024   0.00012   0.00125   0.00137   3.13053
    D5        3.13159   0.00012  -0.00021   0.00382   0.00360   3.13519
    D6       -0.00906   0.00007  -0.00006   0.00080   0.00074  -0.00832
    D7       -0.00610  -0.00004  -0.00015   0.00228   0.00212  -0.00398
    D8        3.13643  -0.00010  -0.00001  -0.00074  -0.00074   3.13569
    D9        0.00091  -0.00013  -0.00006  -0.00046  -0.00051   0.00040
   D10       -3.13660  -0.00025  -0.00004  -0.00147  -0.00151  -3.13811
   D11        3.13880   0.00003  -0.00011   0.00101   0.00089   3.13969
   D12        0.00129  -0.00009  -0.00010  -0.00001  -0.00011   0.00118
   D13       -0.00292   0.00027   0.00041  -0.00198  -0.00157  -0.00449
   D14        3.14011   0.00020   0.00018  -0.00031  -0.00013   3.13998
   D15       -3.13926   0.00017   0.00030  -0.00194  -0.00165  -3.14091
   D16        0.00376   0.00010   0.00007  -0.00027  -0.00020   0.00356
   D17        0.01897  -0.00069  -0.00076   0.00176   0.00100   0.01997
   D18        3.08082   0.00088   0.00124   0.00384   0.00508   3.08591
   D19       -3.12405  -0.00062  -0.00053   0.00010  -0.00044  -3.12449
   D20       -0.06220   0.00095   0.00146   0.00218   0.00364  -0.05856
   D21        3.12556   0.00063   0.00043   0.00008   0.00052   3.12607
   D22       -0.02518   0.00070   0.00071  -0.00092  -0.00021  -0.02539
   D23        0.06457  -0.00096  -0.00160  -0.00201  -0.00361   0.06096
   D24       -3.08616  -0.00088  -0.00132  -0.00301  -0.00433  -3.09049
   D25       -2.09439  -0.00443   0.00000   0.00000   0.00000  -2.09439
   D26        0.93679  -0.00201   0.00345   0.00057   0.00402   0.94081
   D27        0.96502  -0.00281   0.00207   0.00215   0.00422   0.96924
   D28       -2.28698  -0.00038   0.00552   0.00272   0.00824  -2.27874
   D29        0.01555  -0.00030  -0.00031   0.00029  -0.00002   0.01553
   D30       -3.13015  -0.00018  -0.00033   0.00132   0.00099  -3.12916
   D31       -3.13524  -0.00023  -0.00003  -0.00071  -0.00074  -3.13598
   D32        0.00224  -0.00011  -0.00005   0.00032   0.00027   0.00251
   D33       -0.06596   0.00115   0.00224  -0.00303  -0.00079  -0.06675
   D34        3.09318   0.00112   0.00174  -0.00361  -0.00186   3.09132
   D35       -3.09348  -0.00132  -0.00128  -0.00353  -0.00482  -3.09830
   D36        0.06566  -0.00135  -0.00178  -0.00411  -0.00590   0.05976
   D37        0.00005  -0.00002   0.00007  -0.00031  -0.00024  -0.00019
   D38        3.13985   0.00006  -0.00011   0.00281   0.00270  -3.14063
   D39       -3.14057  -0.00008   0.00022  -0.00344  -0.00322   3.13940
   D40       -0.00077   0.00001   0.00005  -0.00033  -0.00028  -0.00104
         Item               Value     Threshold  Converged?
 Maximum Force            0.000468     0.000450     NO 
 RMS     Force            0.000115     0.000300     YES
 Maximum Displacement     0.016721     0.001800     NO 
 RMS     Displacement     0.004239     0.001200     NO 
 Predicted change in Energy=-4.523359D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:08:36 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        0.287230   -1.395882    0.072110
      2          6           0       -1.029852   -0.878005   -0.062980
      3          6           0       -1.277603    0.499190    0.038318
      4          6           0       -0.220484    1.414917    0.284119
      5          6           0        1.096609    0.905223    0.400293
      6          1           0       -1.866493   -1.562334   -0.254145
      7          1           0       -2.303441    0.876812   -0.071012
      8          1           0        1.929387    1.599620    0.575737
      9          6           0       -0.493182    2.901366    0.318876
     10          6           0        0.082697    3.787081   -0.505692
     11          1           0        0.848886    3.489723   -1.232200
     12          1           0       -1.288244    3.232018    1.006395
     13          1           0       -0.176928    4.852341   -0.479117
     14          6           0        0.601660   -2.857955   -0.023714
     15          1           0        1.667891   -3.102726    0.095836
     16          6           0       -0.275099   -3.854765   -0.232909
     17          1           0       -1.349892   -3.680642   -0.358094
     18          1           0        0.054046   -4.898997   -0.286650
     19          6           0        1.343220   -0.474604    0.305267
     20          1           0        2.369590   -0.852382    0.409563
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421672   0.000000
     3  C    2.457874   1.402964   0.000000
     4  C    2.864143   2.456226   1.420026   0.000000
     5  C    2.461277   2.813603   2.435728   1.417046   0.000000
     6  H    2.184645   1.097642   2.163841   3.444285   3.911151
     7  H    3.449231   2.168288   1.098587   2.180455   3.432677
     8  H    3.453021   3.911992   3.432863   2.177407   1.098402
     9  C    4.374503   3.836336   2.542533   1.511655   2.553164
    10  C    5.219080   4.816305   3.599526   2.518508   3.186523
    11  H    5.087811   4.896303   3.883228   2.783450   3.066926
    12  H    4.977195   4.254717   2.899247   2.227925   3.386571
    13  H    6.289641   5.808400   4.519861   3.521407   4.239692
    14  C    1.498568   2.565848   3.847844   4.362123   3.819197
    15  H    2.195473   3.500346   4.653283   4.900052   4.059891
    16  C    2.540739   3.075650   4.476103   5.295267   4.993998
    17  H    2.843479   2.836246   4.199210   5.258586   5.252683
    18  H    3.529150   4.170520   5.569499   6.345601   5.936986
    19  C    1.420645   2.435121   2.808603   2.452735   1.404909
    20  H    2.178414   3.432224   3.907248   3.444541   2.170194
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484732   0.000000
     8  H    5.009527   4.342530   0.000000
     9  C    4.705205   2.743696   2.762129   0.000000
    10  C    5.699023   3.788439   3.060186   1.340164   0.000000
    11  H    5.818346   4.255917   2.829948   2.133811   1.096942
    12  H    4.990906   2.781803   3.633640   1.101880   2.115179
    13  H    6.637265   4.526968   4.016151   2.131458   1.096763
    14  C    2.797054   4.731842   4.689582   5.872463   6.682674
    15  H    3.871326   5.624592   4.733999   6.385068   7.095359
    16  C    2.790739   5.150553   5.938349   6.782133   7.655079
    17  H    2.182868   4.664982   6.285450   6.671961   7.605326
    18  H    3.850045   6.242132   6.818551   7.842944   8.688887
    19  C    3.434874   3.907179   2.172360   3.843140   4.517580
    20  H    4.346141   5.005824   2.496739   4.721684   5.252826
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105648   0.000000
    13  H    1.864445   2.463172   0.000000
    14  C    6.466419   6.459151   7.762876   0.000000
    15  H    6.774572   7.049598   8.186392   1.100479   0.000000
    16  C    7.496894   7.265317   8.711139   1.343912   2.109229
    17  H    7.550683   7.046311   8.614075   2.144103   3.105970
    18  H    8.479178   8.341889   9.755971   2.129523   2.444868
    19  C    4.280661   4.599482   5.594859   2.517639   2.656369
    20  H    4.884854   5.515277   6.310179   2.708437   2.377994
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095978   0.000000
    18  H    1.096196   1.860251   0.000000
    19  C    3.786038   4.239290   4.646245   0.000000
    20  H    4.052340   4.735282   4.713974   1.098648   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.49D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.407566    0.234292    0.019334
      2          6           0        0.846521   -1.071851    0.000059
      3          6           0       -0.539025   -1.263698    0.108540
      4          6           0       -1.420387   -0.158830    0.246167
      5          6           0       -0.867370    1.145851    0.246514
      6          1           0        1.503650   -1.944640   -0.105951
      7          1           0       -0.950251   -2.282242    0.089715
      8          1           0       -1.534567    2.013679    0.337116
      9          6           0       -2.915437   -0.378033    0.289480
     10          6           0       -3.774618    0.148301   -0.594161
     11          1           0       -3.445777    0.834081   -1.384637
     12          1           0       -3.278220   -1.095043    1.043419
     13          1           0       -4.848226   -0.072527   -0.555567
     14          6           0        2.880150    0.490204   -0.088885
     15          1           0        3.159892    1.554268   -0.065053
     16          6           0        3.848357   -0.434469   -0.205732
     17          1           0        3.638975   -1.509899   -0.233612
     18          1           0        4.903517   -0.146264   -0.277990
     19          6           0        0.520717    1.337055    0.144414
     20          1           0        0.932158    2.355659    0.158178
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3955839      0.6880843      0.6112364
 Leave Link  202 at Mon Sep  1 17:08:36 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0585536477 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=   20 SFac= 1.00D+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 17:08:36 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:08:36 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:08:36 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000455   -0.000085   -0.000014 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:08:37 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302630089577    
 DIIS: error= 2.99D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302630089577     IErMin= 1 ErrMin= 2.99D-04
 ErrMax= 2.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-06 BMatP= 7.06D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=1.19D-03              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302649024301     Delta-E=       -0.000018934724 Rises=F Damp=F
 DIIS: error= 2.95D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302649024301     IErMin= 2 ErrMin= 2.95D-05
 ErrMax= 2.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 7.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.923D-01 0.109D+01
 Coeff:     -0.923D-01 0.109D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=1.50D-04 DE=-1.89D-05 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302649214838     Delta-E=       -0.000000190537 Rises=F Damp=F
 DIIS: error= 2.15D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302649214838     IErMin= 3 ErrMin= 2.15D-05
 ErrMax= 2.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 7.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.525D-01 0.590D+00 0.463D+00
 Coeff:     -0.525D-01 0.590D+00 0.463D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.92D-06 MaxDP=1.04D-04 DE=-1.91D-07 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302649257364     Delta-E=       -0.000000042525 Rises=F Damp=F
 DIIS: error= 5.10D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302649257364     IErMin= 4 ErrMin= 5.10D-06
 ErrMax= 5.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 3.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-02 0.165D-01 0.184D+00 0.801D+00
 Coeff:     -0.246D-02 0.165D-01 0.184D+00 0.801D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=2.68D-05 DE=-4.25D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302649259404     Delta-E=       -0.000000002040 Rises=F Damp=F
 DIIS: error= 2.30D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302649259404     IErMin= 5 ErrMin= 2.30D-06
 ErrMax= 2.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-10 BMatP= 1.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-02-0.211D-01 0.900D-01 0.497D+00 0.432D+00
 Coeff:      0.126D-02-0.211D-01 0.900D-01 0.497D+00 0.432D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.95D-07 MaxDP=1.56D-05 DE=-2.04D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302649259981     Delta-E=       -0.000000000577 Rises=F Damp=F
 DIIS: error= 4.73D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302649259981     IErMin= 6 ErrMin= 4.73D-07
 ErrMax= 4.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 4.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.732D-03-0.972D-02 0.138D-01 0.102D+00 0.169D+00 0.724D+00
 Coeff:      0.732D-03-0.972D-02 0.138D-01 0.102D+00 0.169D+00 0.724D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=2.76D-06 DE=-5.77D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302649259992     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.83D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302649259992     IErMin= 7 ErrMin= 1.83D-07
 ErrMax= 1.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 1.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-03-0.356D-02-0.197D-03 0.128D-01 0.542D-01 0.391D+00
 Coeff-Com:  0.545D+00
 Coeff:      0.296D-03-0.356D-02-0.197D-03 0.128D-01 0.542D-01 0.391D+00
 Coeff:      0.545D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.61D-08 MaxDP=5.79D-07 DE=-1.13D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302649259996     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 5.98D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.302649259996     IErMin= 8 ErrMin= 5.98D-08
 ErrMax= 5.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 2.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.132D-02-0.935D-03 0.771D-03 0.187D-01 0.166D+00
 Coeff-Com:  0.298D+00 0.518D+00
 Coeff:      0.114D-03-0.132D-02-0.935D-03 0.771D-03 0.187D-01 0.166D+00
 Coeff:      0.298D+00 0.518D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.77D-07 DE=-4.09D-12 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302649259998     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.42D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.302649259998     IErMin= 9 ErrMin= 1.42D-08
 ErrMax= 1.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 1.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-04-0.250D-03-0.447D-03-0.103D-02 0.320D-02 0.369D-01
 Coeff-Com:  0.827D-01 0.248D+00 0.631D+00
 Coeff:      0.232D-04-0.250D-03-0.447D-03-0.103D-02 0.320D-02 0.369D-01
 Coeff:      0.827D-01 0.248D+00 0.631D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.20D-09 MaxDP=5.85D-08 DE=-1.71D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302649260     A.U. after    9 cycles
            NFock=  9  Conv=0.32D-08     -V/T= 2.0172
 KE= 3.758534475339D+02 PE=-1.776784518800D+03 EE= 5.725698683586D+02
 Leave Link  502 at Mon Sep  1 17:08:48 2014, MaxMem=   131072000 cpu:        11.5
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:08:48 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 17:08:48 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:08:51 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-3.97439645D-02-9.62954506D-03-1.11893423D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001123    0.000012389    0.000004129
      2        6           0.000087005   -0.000065449   -0.000040930
      3        6          -0.000726876   -0.000127082    0.004198095
      4        6           0.002710888    0.000588548   -0.004573701
      5        6           0.000016271    0.000027305    0.000064847
      6        1          -0.000001839   -0.000000369   -0.000015130
      7        1           0.000023278   -0.000000814    0.000002564
      8        1          -0.000039274   -0.000045951   -0.000000572
      9        6          -0.005388202   -0.000901590   -0.002594283
     10        6           0.003377870    0.000594294    0.003052180
     11        1          -0.000035474    0.000017249   -0.000029196
     12        1          -0.000014007   -0.000019841   -0.000058416
     13        1           0.000026620    0.000010526    0.000015862
     14        6           0.000022356    0.000020940    0.000101899
     15        1           0.000000685    0.000006728   -0.000045690
     16        6          -0.000040315   -0.000023272    0.000045336
     17        1           0.000009476   -0.000000038   -0.000040729
     18        1          -0.000002652   -0.000001589   -0.000030355
     19        6          -0.000022757   -0.000076754   -0.000030228
     20        1          -0.000001929   -0.000015230   -0.000025682
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005388202 RMS     0.001319702
 Leave Link  716 at Mon Sep  1 17:08:51 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004333665 RMS     0.000681864
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point     3 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37533D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4
 DE= -4.22D-06 DEPred=-4.52D-06 R= 9.33D-01
 TightC=F SS=  1.41D+00  RLast= 1.75D-02 DXNew= 1.4270D+00 5.2483D-02
 Trust test= 9.33D-01 RLast= 1.75D-02 DXMaxT set to 8.49D-01
 ITU=  1  1  1  0
     Eigenvalues ---    0.00780   0.01110   0.01533   0.01830   0.01883
     Eigenvalues ---    0.01894   0.01927   0.01935   0.01970   0.01981
     Eigenvalues ---    0.02038   0.02402   0.02798   0.02837   0.03351
     Eigenvalues ---    0.04268   0.14476   0.15588   0.15964   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16005   0.16008
     Eigenvalues ---    0.16095   0.18558   0.21985   0.22069   0.22936
     Eigenvalues ---    0.23804   0.24385   0.24987   0.32498   0.32793
     Eigenvalues ---    0.33638   0.33721   0.33829   0.33861   0.33943
     Eigenvalues ---    0.34102   0.34103   0.34126   0.34171   0.34485
     Eigenvalues ---    0.39327   0.39724   0.42225   0.42818   0.43563
     Eigenvalues ---    0.46641   0.55691   0.564381000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-1.62405024D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  2.46D-04 SmlDif=  1.00D-05
 RMS Error=  0.1072674729D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.90173    0.11161   -0.01334
 Iteration  1 RMS(Cart)=  0.00108328 RMS(Int)=  0.00000253
 Iteration  2 RMS(Cart)=  0.00000090 RMS(Int)=  0.00000244
 Iteration  1 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000015
 ITry= 1 IFail=0 DXMaxC= 3.80D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68657  -0.00003  -0.00006  -0.00002  -0.00008   2.68650
    R2        2.83188  -0.00001   0.00000  -0.00001  -0.00001   2.83187
    R3        2.68463  -0.00005  -0.00009   0.00002  -0.00007   2.68456
    R4        2.65122   0.00009   0.00005   0.00009   0.00014   2.65136
    R5        2.07424   0.00000   0.00002  -0.00002   0.00000   2.07424
    R6        2.68346  -0.00010  -0.00002  -0.00014  -0.00016   2.68330
    R7        2.07603  -0.00002  -0.00004   0.00001  -0.00003   2.07600
    R8        2.67783   0.00002  -0.00003   0.00012   0.00009   2.67792
    R9        2.85661   0.00008   0.00017  -0.00006   0.00011   2.85672
   R10        2.07568  -0.00006  -0.00006  -0.00004  -0.00010   2.07558
   R11        2.65489   0.00007   0.00009  -0.00001   0.00008   2.65497
   R12        2.53254  -0.00001   0.00001  -0.00007  -0.00006   2.53248
   R13        2.08225  -0.00003  -0.00010   0.00009  -0.00001   2.08224
   R14        2.07292  -0.00001   0.00000  -0.00003  -0.00002   2.07290
   R15        2.07258   0.00000   0.00000   0.00001   0.00001   2.07259
   R16        2.07960   0.00000   0.00000  -0.00001  -0.00001   2.07960
   R17        2.53963   0.00004   0.00003   0.00001   0.00004   2.53967
   R18        2.07110  -0.00001  -0.00001  -0.00001  -0.00001   2.07108
   R19        2.07151   0.00000   0.00000   0.00001   0.00001   2.07152
   R20        2.07614   0.00000   0.00000   0.00000   0.00000   2.07614
    A1        2.14565   0.00001   0.00000   0.00008   0.00008   2.14573
    A2        2.05782   0.00000  -0.00001  -0.00009  -0.00010   2.05773
    A3        2.07971  -0.00001   0.00001   0.00001   0.00002   2.07973
    A4        2.11101   0.00002   0.00004   0.00001   0.00005   2.11106
    A5        2.08930  -0.00001  -0.00010   0.00013   0.00003   2.08933
    A6        2.08286  -0.00001   0.00005  -0.00014  -0.00008   2.08278
    A7        2.11071  -0.00003  -0.00003   0.00013   0.00010   2.11081
    A8        2.08878   0.00002   0.00006  -0.00011  -0.00005   2.08873
    A9        2.08369   0.00001  -0.00003  -0.00002  -0.00005   2.08365
   A10        2.06481   0.00004   0.00000  -0.00016  -0.00016   2.06465
   A11        2.09879  -0.00002   0.00004  -0.00012  -0.00008   2.09871
   A12        2.11704   0.00008  -0.00001   0.00034   0.00032   2.11736
   A13        2.08334   0.00002  -0.00010   0.00019   0.00009   2.08343
   A14        2.10700  -0.00002   0.00001   0.00008   0.00009   2.10709
   A15        2.09280   0.00000   0.00009  -0.00027  -0.00018   2.09263
   A16        2.16303   0.00025  -0.00022   0.00121   0.00098   2.16401
   A17        2.02594  -0.00016   0.00020  -0.00079  -0.00060   2.02534
   A18        2.08936   0.00012   0.00012  -0.00050  -0.00040   2.08896
   A19        2.12761   0.00003  -0.00014   0.00042   0.00028   2.12789
   A20        2.12385  -0.00001   0.00008  -0.00018  -0.00010   2.12375
   A21        2.03162  -0.00002   0.00006  -0.00024  -0.00017   2.03144
   A22        1.99693   0.00000  -0.00001   0.00001   0.00000   1.99692
   A23        2.21021   0.00000   0.00001  -0.00004  -0.00003   2.21019
   A24        2.07605   0.00001   0.00000   0.00003   0.00003   2.07607
   A25        2.14090   0.00000  -0.00001   0.00003   0.00002   2.14092
   A26        2.11566   0.00000   0.00001   0.00000   0.00001   2.11568
   A27        2.02662  -0.00001   0.00000  -0.00003  -0.00003   2.02659
   A28        2.11477   0.00000   0.00000   0.00004   0.00003   2.11480
   A29        2.07946  -0.00002  -0.00008   0.00003  -0.00004   2.07941
   A30        2.08896   0.00002   0.00008  -0.00007   0.00001   2.08897
    D1        3.13811  -0.00002   0.00004  -0.00043  -0.00039   3.13772
    D2       -0.00868   0.00008   0.00006  -0.00014  -0.00008  -0.00876
    D3       -0.00587   0.00011  -0.00012  -0.00044  -0.00056  -0.00643
    D4        3.13053   0.00021  -0.00010  -0.00015  -0.00025   3.13028
    D5        3.13519   0.00005  -0.00042   0.00022  -0.00019   3.13500
    D6       -0.00832   0.00009  -0.00009   0.00157   0.00148  -0.00685
    D7       -0.00398  -0.00008  -0.00025   0.00023  -0.00002  -0.00401
    D8        3.13569  -0.00004   0.00007   0.00158   0.00165   3.13734
    D9        0.00040  -0.00011   0.00003   0.00029   0.00033   0.00073
   D10       -3.13811  -0.00020   0.00014   0.00028   0.00041  -3.13770
   D11        3.13969   0.00001  -0.00012   0.00029   0.00017   3.13986
   D12        0.00118  -0.00008  -0.00002   0.00027   0.00025   0.00143
   D13       -0.00449   0.00032   0.00028   0.00077   0.00104  -0.00345
   D14        3.13998   0.00020   0.00007   0.00006   0.00013   3.14011
   D15       -3.14091   0.00022   0.00025   0.00048   0.00073  -3.14018
   D16        0.00356   0.00010   0.00004  -0.00022  -0.00018   0.00338
   D17        0.01997  -0.00072  -0.00032  -0.00092  -0.00125   0.01872
   D18        3.08591   0.00078  -0.00013   0.00009  -0.00005   3.08586
   D19       -3.12449  -0.00060  -0.00012  -0.00022  -0.00034  -3.12483
   D20       -0.05856   0.00090   0.00008   0.00078   0.00086  -0.05769
   D21        3.12607   0.00061   0.00008   0.00049   0.00057   3.12664
   D22       -0.02539   0.00071   0.00023   0.00078   0.00101  -0.02437
   D23        0.06096  -0.00090  -0.00012  -0.00051  -0.00063   0.06034
   D24       -3.09049  -0.00080   0.00003  -0.00022  -0.00018  -3.09068
   D25       -2.09439  -0.00433   0.00000   0.00000   0.00000  -2.09439
   D26        0.94081  -0.00202   0.00063  -0.00091  -0.00028   0.94053
   D27        0.96924  -0.00279   0.00020   0.00101   0.00121   0.97046
   D28       -2.27874  -0.00048   0.00083   0.00011   0.00094  -2.27780
   D29        0.01553  -0.00031  -0.00009  -0.00048  -0.00057   0.01496
   D30       -3.12916  -0.00021  -0.00019  -0.00046  -0.00066  -3.12982
   D31       -3.13598  -0.00020   0.00006  -0.00019  -0.00013  -3.13611
   D32        0.00251  -0.00011  -0.00004  -0.00017  -0.00021   0.00230
   D33       -0.06675   0.00123   0.00074  -0.00002   0.00072  -0.06602
   D34        3.09132   0.00121   0.00070  -0.00031   0.00039   3.09171
   D35       -3.09830  -0.00115   0.00009   0.00093   0.00102  -3.09728
   D36        0.05976  -0.00116   0.00005   0.00064   0.00069   0.06045
   D37       -0.00019   0.00002   0.00004   0.00008   0.00012  -0.00007
   D38       -3.14063  -0.00004  -0.00030  -0.00125  -0.00155   3.14100
   D39        3.13940   0.00006   0.00038   0.00148   0.00186   3.14126
   D40       -0.00104   0.00000   0.00004   0.00015   0.00019  -0.00085
         Item               Value     Threshold  Converged?
 Maximum Force            0.000186     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.003798     0.001800     NO 
 RMS     Displacement     0.001083     0.001200     YES
 Predicted change in Energy=-5.140054D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:08:51 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        0.287271   -1.396236    0.072896
      2          6           0       -1.029603   -0.878040   -0.062576
      3          6           0       -1.277132    0.499271    0.038729
      4          6           0       -0.219889    1.414953    0.283658
      5          6           0        1.097036    0.904844    0.400496
      6          1           0       -1.866414   -1.562154   -0.253762
      7          1           0       -2.302882    0.877029   -0.070794
      8          1           0        1.930024    1.598935    0.575824
      9          6           0       -0.492648    2.901452    0.318315
     10          6           0        0.081970    3.787990   -0.506197
     11          1           0        0.847336    3.491733   -1.234004
     12          1           0       -1.287562    3.231536    1.006273
     13          1           0       -0.178176    4.853100   -0.478513
     14          6           0        0.601418   -2.858396   -0.022421
     15          1           0        1.667599   -3.103329    0.097207
     16          6           0       -0.275338   -3.854936   -0.233048
     17          1           0       -1.349851   -3.680477   -0.360085
     18          1           0        0.053736   -4.899148   -0.287693
     19          6           0        1.343394   -0.475089    0.305746
     20          1           0        2.369710   -0.853037    0.409947
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421632   0.000000
     3  C    2.457940   1.403040   0.000000
     4  C    2.864335   2.456285   1.419939   0.000000
     5  C    2.461302   2.813487   2.435577   1.417093   0.000000
     6  H    2.184626   1.097640   2.163857   3.444275   3.911031
     7  H    3.449243   2.168312   1.098572   2.180335   3.432540
     8  H    3.452915   3.911823   3.432722   2.177461   1.098350
     9  C    4.374771   3.836399   2.542450   1.511713   2.553487
    10  C    5.220507   4.817077   3.599969   2.519185   3.188257
    11  H    5.090569   4.897965   3.884332   2.784830   3.070169
    12  H    4.976702   4.254127   2.898537   2.227570   3.386262
    13  H    6.290858   5.808951   4.520074   3.521860   4.241174
    14  C    1.498562   2.565863   3.847937   4.362310   3.819224
    15  H    2.195464   3.500334   4.653341   4.900229   4.059923
    16  C    2.540736   3.075693   4.476223   5.295450   4.994026
    17  H    2.843484   2.836322   4.199362   5.258767   5.252705
    18  H    3.529159   4.170565   5.569622   6.345801   5.937037
    19  C    1.420608   2.434984   2.808528   2.452876   1.404950
    20  H    2.178353   3.432089   3.907172   3.444670   2.170238
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484672   0.000000
     8  H    5.009355   4.342437   0.000000
     9  C    4.705133   2.743472   2.762645   0.000000
    10  C    5.699470   3.788243   3.062358   1.340133   0.000000
    11  H    5.819543   4.256008   2.833792   2.133936   1.096929
    12  H    4.990212   2.781123   3.633667   1.101875   2.114905
    13  H    6.637480   4.526561   4.018175   2.131375   1.096769
    14  C    2.797134   4.731882   4.689445   5.872728   6.684184
    15  H    3.871388   5.624606   4.733838   6.385369   7.097083
    16  C    2.790843   5.150608   5.938233   6.782330   7.656148
    17  H    2.182988   4.665065   6.285356   6.672092   7.605884
    18  H    3.850151   6.242189   6.818446   7.843159   8.689932
    19  C    3.434767   3.907088   2.172246   3.843467   4.519323
    20  H    4.346044   5.005732   2.496598   4.722041   5.254731
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105532   0.000000
    13  H    1.864340   2.462681   0.000000
    14  C    6.469355   6.458617   7.764211   0.000000
    15  H    6.777890   7.049105   8.187985   1.100475   0.000000
    16  C    7.499057   7.264888   8.712037   1.343933   2.109262
    17  H    7.551951   7.046044   8.614453   2.144128   3.105998
    18  H    8.481285   8.341550   9.756872   2.129552   2.444928
    19  C    4.283991   4.599101   5.596413   2.517613   2.656359
    20  H    4.888478   5.514977   6.311979   2.708370   2.377936
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095971   0.000000
    18  H    1.096200   1.860230   0.000000
    19  C    3.786022   4.239270   4.646256   0.000000
    20  H    4.052298   4.735241   4.713964   1.098648   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.42D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.407868    0.234260    0.019706
      2          6           0        0.846476   -1.071692    0.000573
      3          6           0       -0.539168   -1.263236    0.109302
      4          6           0       -1.420425   -0.158254    0.245781
      5          6           0       -0.866968    1.146291    0.246268
      6          1           0        1.503346   -1.944700   -0.105228
      7          1           0       -0.950557   -2.281703    0.090696
      8          1           0       -1.533815    2.014358    0.336524
      9          6           0       -2.915526   -0.377471    0.289288
     10          6           0       -3.775682    0.147351   -0.594255
     11          1           0       -3.448053    0.831937   -1.386249
     12          1           0       -3.277652   -1.094033    1.043963
     13          1           0       -4.849169   -0.073855   -0.554277
     14          6           0        2.880517    0.489857   -0.088278
     15          1           0        3.160451    1.553872   -0.064781
     16          6           0        3.848424   -0.435005   -0.206362
     17          1           0        3.638698   -1.510322   -0.235704
     18          1           0        4.903567   -0.147010   -0.279766
     19          6           0        0.521205    1.337190    0.144203
     20          1           0        0.932845    2.355721    0.157459
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3959800      0.6879237      0.6111249
 Leave Link  202 at Mon Sep  1 17:08:51 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0412039072 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=   20 SFac= 1.00D+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 17:08:52 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:08:52 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:08:52 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000174   -0.000021    0.000025 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:08:52 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302647755695    
 DIIS: error= 6.73D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302647755695     IErMin= 1 ErrMin= 6.73D-05
 ErrMax= 6.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-07 BMatP= 6.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=3.73D-05 MaxDP=5.37D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302649742110     Delta-E=       -0.000001986415 Rises=F Damp=F
 DIIS: error= 9.52D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302649742110     IErMin= 2 ErrMin= 9.52D-06
 ErrMax= 9.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-09 BMatP= 6.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.940D-01 0.109D+01
 Coeff:     -0.940D-01 0.109D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.38D-06 MaxDP=6.27D-05 DE=-1.99D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302649765649     Delta-E=       -0.000000023539 Rises=F Damp=F
 DIIS: error= 7.14D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302649765649     IErMin= 3 ErrMin= 7.14D-06
 ErrMax= 7.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 7.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.431D-01 0.470D+00 0.573D+00
 Coeff:     -0.431D-01 0.470D+00 0.573D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=2.84D-05 DE=-2.35D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302649767337     Delta-E=       -0.000000001688 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302649767337     IErMin= 4 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-10 BMatP= 1.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.555D-02 0.456D-01 0.352D+00 0.608D+00
 Coeff:     -0.555D-02 0.456D-01 0.352D+00 0.608D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=5.36D-07 MaxDP=1.25D-05 DE=-1.69D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302649767973     Delta-E=       -0.000000000636 Rises=F Damp=F
 DIIS: error= 8.73D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302649767973     IErMin= 5 ErrMin= 8.73D-07
 ErrMax= 8.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-11 BMatP= 5.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.679D-03-0.121D-02 0.168D+00 0.349D+00 0.485D+00
 Coeff:     -0.679D-03-0.121D-02 0.168D+00 0.349D+00 0.485D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=3.93D-06 DE=-6.36D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302649768033     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302649768033     IErMin= 6 ErrMin= 2.30D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 4.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.656D-03-0.849D-02 0.169D-01 0.547D-01 0.212D+00 0.724D+00
 Coeff:      0.656D-03-0.849D-02 0.169D-01 0.547D-01 0.212D+00 0.724D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.80D-08 MaxDP=9.33D-07 DE=-5.99D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302649768038     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302649768038     IErMin= 7 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-13 BMatP= 2.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.432D-03-0.469D-02-0.582D-02-0.378D-03 0.761D-01 0.402D+00
 Coeff-Com:  0.533D+00
 Coeff:      0.432D-03-0.469D-02-0.582D-02-0.378D-03 0.761D-01 0.402D+00
 Coeff:      0.533D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=4.04D-07 DE=-5.00D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302649768040     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.34D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.302649768040     IErMin= 8 ErrMin= 2.34D-08
 ErrMax= 2.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 4.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-03-0.182D-02-0.386D-02-0.329D-02 0.254D-01 0.153D+00
 Coeff-Com:  0.269D+00 0.562D+00
 Coeff:      0.176D-03-0.182D-02-0.386D-02-0.329D-02 0.254D-01 0.153D+00
 Coeff:      0.269D+00 0.562D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.03D-09 MaxDP=6.70D-08 DE=-1.71D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302649768     A.U. after    8 cycles
            NFock=  8  Conv=0.40D-08     -V/T= 2.0172
 KE= 3.758533095402D+02 PE=-1.776749418498D+03 EE= 5.725522552826D+02
 Leave Link  502 at Mon Sep  1 17:09:02 2014, MaxMem=   131072000 cpu:        10.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:09:02 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 17:09:02 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:09:05 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-3.95900796D-02-9.71053960D-03-1.17606359D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000010515    0.000010520   -0.000002825
      2        6           0.000032008   -0.000015175    0.000021997
      3        6          -0.000751941   -0.000203888    0.004058997
      4        6           0.002795071    0.000599997   -0.004496611
      5        6           0.000011201    0.000012380   -0.000019035
      6        1          -0.000005304   -0.000005045    0.000002339
      7        1           0.000008208   -0.000002973    0.000002791
      8        1          -0.000012211   -0.000004861   -0.000004964
      9        6          -0.005464242   -0.000935876   -0.002523285
     10        6           0.003411459    0.000570478    0.002988436
     11        1           0.000002970   -0.000000856   -0.000001888
     12        1           0.000003100    0.000000013   -0.000019072
     13        1           0.000004652   -0.000001124    0.000007651
     14        6           0.000008873    0.000010299   -0.000028689
     15        1          -0.000005240   -0.000001856    0.000016494
     16        6          -0.000003419   -0.000003832   -0.000031937
     17        1          -0.000003224    0.000000951    0.000011691
     18        1          -0.000005552   -0.000001959    0.000010306
     19        6          -0.000013946   -0.000019346    0.000007557
     20        1          -0.000001948   -0.000007849    0.000000047
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005464242 RMS     0.001313241
 Leave Link  716 at Mon Sep  1 17:09:06 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004326690 RMS     0.000679784
 Search for a local minimum.
 Step number   5 out of a maximum of  100 on scan point     3 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .76195D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -5.08D-07 DEPred=-5.14D-07 R= 9.88D-01
 Trust test= 9.88D-01 RLast= 5.00D-03 DXMaxT set to 8.49D-01
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00741   0.01153   0.01532   0.01830   0.01884
     Eigenvalues ---    0.01901   0.01922   0.01935   0.01968   0.01978
     Eigenvalues ---    0.02130   0.02429   0.02822   0.02945   0.03654
     Eigenvalues ---    0.04260   0.13845   0.15690   0.15959   0.15996
     Eigenvalues ---    0.16000   0.16000   0.16004   0.16006   0.16024
     Eigenvalues ---    0.16102   0.17712   0.21987   0.22040   0.22948
     Eigenvalues ---    0.23810   0.24405   0.24989   0.32410   0.32705
     Eigenvalues ---    0.33637   0.33726   0.33829   0.33866   0.33952
     Eigenvalues ---    0.34102   0.34104   0.34126   0.34185   0.34281
     Eigenvalues ---    0.39349   0.39613   0.42168   0.42790   0.43536
     Eigenvalues ---    0.46153   0.55699   0.563841000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2
 RFO step:  Lambda=-1.33153977D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  2.46D-04 SmlDif=  1.00D-05
 RMS Error=  0.3680163654D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.97669    0.03426   -0.01519    0.00424
 Iteration  1 RMS(Cart)=  0.00035175 RMS(Int)=  0.00000088
 Iteration  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000088
 Iteration  1 RMS(Cart)=  0.00000028 RMS(Int)=  0.00000014
 ITry= 1 IFail=0 DXMaxC= 1.75D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68650   0.00000   0.00001  -0.00008  -0.00006   2.68643
    R2        2.83187   0.00000   0.00000  -0.00001  -0.00001   2.83186
    R3        2.68456   0.00000   0.00002  -0.00006  -0.00004   2.68452
    R4        2.65136   0.00002  -0.00001   0.00006   0.00004   2.65140
    R5        2.07424   0.00001   0.00000   0.00002   0.00002   2.07426
    R6        2.68330  -0.00003   0.00001  -0.00004  -0.00002   2.68327
    R7        2.07600  -0.00001   0.00001  -0.00003  -0.00003   2.07597
    R8        2.67792  -0.00002   0.00001   0.00001   0.00001   2.67793
    R9        2.85672   0.00002  -0.00004   0.00009   0.00005   2.85677
   R10        2.07558  -0.00001   0.00001  -0.00006  -0.00005   2.07553
   R11        2.65497   0.00002  -0.00002   0.00005   0.00004   2.65501
   R12        2.53248   0.00000   0.00001  -0.00001   0.00000   2.53249
   R13        2.08224  -0.00001   0.00001  -0.00005  -0.00004   2.08220
   R14        2.07290   0.00000   0.00000   0.00001   0.00001   2.07290
   R15        2.07259   0.00000   0.00000   0.00000   0.00000   2.07259
   R16        2.07960   0.00000   0.00000   0.00000   0.00000   2.07959
   R17        2.53967   0.00001   0.00000   0.00002   0.00002   2.53968
   R18        2.07108   0.00000   0.00000   0.00000   0.00000   2.07108
   R19        2.07152   0.00000   0.00000   0.00000   0.00000   2.07152
   R20        2.07614   0.00000   0.00000   0.00000   0.00000   2.07615
    A1        2.14573  -0.00001   0.00000   0.00001   0.00001   2.14574
    A2        2.05773   0.00002   0.00000  -0.00002  -0.00002   2.05771
    A3        2.07973  -0.00001   0.00000   0.00001   0.00001   2.07974
    A4        2.11106   0.00000  -0.00001   0.00003   0.00003   2.11109
    A5        2.08933   0.00000   0.00001  -0.00003  -0.00002   2.08931
    A6        2.08278   0.00000  -0.00001   0.00000  -0.00001   2.08277
    A7        2.11081  -0.00005   0.00000   0.00000   0.00000   2.11081
    A8        2.08873   0.00002  -0.00001   0.00000  -0.00001   2.08872
    A9        2.08365   0.00003   0.00000   0.00000   0.00001   2.08365
   A10        2.06465   0.00009   0.00000  -0.00004  -0.00004   2.06462
   A11        2.09871  -0.00001  -0.00001  -0.00005  -0.00006   2.09865
   A12        2.11736   0.00001   0.00000   0.00009   0.00009   2.11745
   A13        2.08343   0.00002   0.00001  -0.00003  -0.00003   2.08340
   A14        2.10709  -0.00005   0.00000   0.00001   0.00001   2.10710
   A15        2.09263   0.00003  -0.00001   0.00002   0.00002   2.09264
   A16        2.16401   0.00009   0.00000   0.00020   0.00020   2.16421
   A17        2.02534  -0.00007  -0.00001  -0.00008  -0.00008   2.02525
   A18        2.08896   0.00020  -0.00003  -0.00013  -0.00015   2.08881
   A19        2.12789   0.00000   0.00001   0.00003   0.00005   2.12794
   A20        2.12375   0.00000  -0.00001  -0.00003  -0.00004   2.12370
   A21        2.03144   0.00000   0.00000  -0.00001  -0.00001   2.03144
   A22        1.99692   0.00000   0.00000   0.00000   0.00000   1.99693
   A23        2.21019   0.00000   0.00000  -0.00001  -0.00001   2.21017
   A24        2.07607   0.00000   0.00000   0.00001   0.00001   2.07609
   A25        2.14092   0.00000   0.00000  -0.00001  -0.00001   2.14091
   A26        2.11568   0.00000   0.00000   0.00002   0.00002   2.11569
   A27        2.02659   0.00000   0.00000   0.00000   0.00000   2.02658
   A28        2.11480   0.00000   0.00000   0.00001   0.00001   2.11481
   A29        2.07941  -0.00001   0.00001  -0.00006  -0.00005   2.07937
   A30        2.08897   0.00001  -0.00001   0.00005   0.00003   2.08901
    D1        3.13772  -0.00001   0.00000   0.00016   0.00016   3.13788
    D2       -0.00876   0.00008  -0.00002   0.00009   0.00007  -0.00868
    D3       -0.00643   0.00013   0.00003   0.00016   0.00019  -0.00624
    D4        3.13028   0.00022   0.00001   0.00010   0.00011   3.13038
    D5        3.13500   0.00008   0.00006   0.00097   0.00104   3.13603
    D6       -0.00685   0.00007  -0.00002   0.00056   0.00054  -0.00630
    D7       -0.00401  -0.00006   0.00004   0.00096   0.00100  -0.00300
    D8        3.13734  -0.00007  -0.00005   0.00056   0.00051   3.13785
    D9        0.00073  -0.00012  -0.00001  -0.00023  -0.00024   0.00048
   D10       -3.13770  -0.00022  -0.00002  -0.00004  -0.00006  -3.13776
   D11        3.13986   0.00001   0.00002  -0.00023  -0.00021   3.13965
   D12        0.00143  -0.00009   0.00000  -0.00003  -0.00003   0.00140
   D13       -0.00345   0.00028  -0.00008  -0.00006  -0.00014  -0.00359
   D14        3.14011   0.00019  -0.00002   0.00000  -0.00002   3.14009
   D15       -3.14018   0.00019  -0.00006   0.00000  -0.00006  -3.14024
   D16        0.00338   0.00010   0.00000   0.00006   0.00006   0.00344
   D17        0.01872  -0.00068   0.00011   0.00003   0.00014   0.01886
   D18        3.08586   0.00079  -0.00006   0.00014   0.00008   3.08594
   D19       -3.12483  -0.00059   0.00005  -0.00004   0.00002  -3.12481
   D20       -0.05769   0.00088  -0.00012   0.00007  -0.00004  -0.05774
   D21        3.12664   0.00059  -0.00005  -0.00001  -0.00005   3.12659
   D22       -0.02437   0.00068  -0.00009  -0.00010  -0.00019  -0.02456
   D23        0.06034  -0.00090   0.00013  -0.00011   0.00001   0.06035
   D24       -3.09068  -0.00080   0.00008  -0.00020  -0.00012  -3.09080
   D25       -2.09439  -0.00433   0.00000   0.00000   0.00000  -2.09440
   D26        0.94053  -0.00201  -0.00028  -0.00012  -0.00040   0.94013
   D27        0.97046  -0.00281  -0.00018   0.00010  -0.00007   0.97038
   D28       -2.27780  -0.00049  -0.00045  -0.00001  -0.00047  -2.27827
   D29        0.01496  -0.00029   0.00004   0.00021   0.00025   0.01521
   D30       -3.12982  -0.00019   0.00006   0.00001   0.00007  -3.12975
   D31       -3.13611  -0.00020   0.00000   0.00011   0.00011  -3.13600
   D32        0.00230  -0.00010   0.00001  -0.00008  -0.00007   0.00223
   D33       -0.06602   0.00119  -0.00024   0.00006  -0.00018  -0.06620
   D34        3.09171   0.00120  -0.00019   0.00022   0.00003   3.09174
   D35       -3.09728  -0.00119   0.00004   0.00018   0.00023  -3.09706
   D36        0.06045  -0.00119   0.00009   0.00034   0.00043   0.06088
   D37       -0.00007   0.00000  -0.00001  -0.00002  -0.00003  -0.00010
   D38        3.14100   0.00002   0.00008   0.00051   0.00059  -3.14159
   D39        3.14126  -0.00002  -0.00010  -0.00044  -0.00054   3.14072
   D40       -0.00085   0.00001  -0.00001   0.00009   0.00008  -0.00077
         Item               Value     Threshold  Converged?
 Maximum Force            0.000025     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.001752     0.001800     YES
 RMS     Displacement     0.000352     0.001200     YES
 Predicted change in Energy=-5.948088D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4216         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4986         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4206         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.403          -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0976         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4199         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0986         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4171         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.5117         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.0983         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4049         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3401         -DE/DX =    0.0                 !
 ! R13   R(9,12)                 1.1019         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.0969         -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0968         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1005         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3439         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0986         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9411         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.899          -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1597         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.955          -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.71           -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3344         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9403         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6755         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.3841         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.2959         -DE/DX =    0.0001              !
 ! A11   A(3,4,9)              120.247          -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              121.3156         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.3718         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.7274         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.8987         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             123.9885         -DE/DX =    0.0001              !
 ! A17   A(4,9,12)             116.0432         -DE/DX =   -0.0001              !
 ! A18   A(10,9,12)            119.6886         -DE/DX =    0.0002              !
 ! A19   A(9,10,11)            121.919          -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.6818         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.3932         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4154         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6344         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9503         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6659         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2193         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1148         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1691         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1415         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6892         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           179.7781         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)            -0.5018         -DE/DX =    0.0001              !
 ! D3    D(19,1,2,3)            -0.3685         -DE/DX =    0.0001              !
 ! D4    D(19,1,2,6)           179.3516         -DE/DX =    0.0002              !
 ! D5    D(2,1,14,15)          179.6221         -DE/DX =    0.0001              !
 ! D6    D(2,1,14,16)           -0.3923         -DE/DX =    0.0001              !
 ! D7    D(19,1,14,15)          -0.2295         -DE/DX =   -0.0001              !
 ! D8    D(19,1,14,16)         179.7561         -DE/DX =   -0.0001              !
 ! D9    D(2,1,19,5)             0.0416         -DE/DX =   -0.0001              !
 ! D10   D(2,1,19,20)         -179.7769         -DE/DX =   -0.0002              !
 ! D11   D(14,1,19,5)          179.9007         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.0822         -DE/DX =   -0.0001              !
 ! D13   D(1,2,3,4)             -0.1978         -DE/DX =    0.0003              !
 ! D14   D(1,2,3,7)            179.915          -DE/DX =    0.0002              !
 ! D15   D(6,2,3,4)           -179.9189         -DE/DX =    0.0002              !
 ! D16   D(6,2,3,7)              0.1939         -DE/DX =    0.0001              !
 ! D17   D(2,3,4,5)              1.0727         -DE/DX =   -0.0007              !
 ! D18   D(2,3,4,9)            176.8068         -DE/DX =    0.0008              !
 ! D19   D(7,3,4,5)           -179.0397         -DE/DX =   -0.0006              !
 ! D20   D(7,3,4,9)             -3.3057         -DE/DX =    0.0009              !
 ! D21   D(3,4,5,8)            179.1434         -DE/DX =    0.0006              !
 ! D22   D(3,4,5,19)            -1.3966         -DE/DX =    0.0007              !
 ! D23   D(9,4,5,8)              3.4571         -DE/DX =   -0.0009              !
 ! D24   D(9,4,5,19)          -177.0828         -DE/DX =   -0.0008              !
 ! D25   D(3,4,9,10)          -119.9999         -DE/DX =   -0.0043              !
 ! D26   D(3,4,9,12)            53.8885         -DE/DX =   -0.002               !
 ! D27   D(5,4,9,10)            55.603          -DE/DX =   -0.0028              !
 ! D28   D(5,4,9,12)          -130.5085         -DE/DX =   -0.0005              !
 ! D29   D(4,5,19,1)             0.857          -DE/DX =   -0.0003              !
 ! D30   D(4,5,19,20)         -179.3255         -DE/DX =   -0.0002              !
 ! D31   D(8,5,19,1)          -179.6858         -DE/DX =   -0.0002              !
 ! D32   D(8,5,19,20)            0.1317         -DE/DX =   -0.0001              !
 ! D33   D(4,9,10,11)           -3.7829         -DE/DX =    0.0012              !
 ! D34   D(4,9,10,13)          177.142          -DE/DX =    0.0012              !
 ! D35   D(12,9,10,11)        -177.4613         -DE/DX =   -0.0012              !
 ! D36   D(12,9,10,13)           3.4636         -DE/DX =   -0.0012              !
 ! D37   D(1,14,16,17)          -0.004          -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)        -180.0337         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        179.9811         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)         -0.0486         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.03168579 RMS(Int)=  0.04690403
 Iteration  2 RMS(Cart)=  0.01432819 RMS(Int)=  0.04411597
 Iteration  3 RMS(Cart)=  0.00650139 RMS(Int)=  0.04310571
 Iteration  4 RMS(Cart)=  0.00296690 RMS(Int)=  0.04270277
 Iteration  5 RMS(Cart)=  0.00135560 RMS(Int)=  0.04253121
 Iteration  6 RMS(Cart)=  0.00061957 RMS(Int)=  0.04245546
 Iteration  7 RMS(Cart)=  0.00028320 RMS(Int)=  0.04242140
 Iteration  8 RMS(Cart)=  0.00012945 RMS(Int)=  0.04240595
 Iteration  9 RMS(Cart)=  0.00005917 RMS(Int)=  0.04239891
 Iteration 10 RMS(Cart)=  0.00002705 RMS(Int)=  0.04239569
 Iteration 11 RMS(Cart)=  0.00001236 RMS(Int)=  0.04239423
 Iteration 12 RMS(Cart)=  0.00000565 RMS(Int)=  0.04239356
 Iteration 13 RMS(Cart)=  0.00000258 RMS(Int)=  0.04239325
 Iteration 14 RMS(Cart)=  0.00000118 RMS(Int)=  0.04239311
 Iteration 15 RMS(Cart)=  0.00000054 RMS(Int)=  0.04239305
 Iteration  1 RMS(Cart)=  0.03174255 RMS(Int)=  0.03017202
 Iteration  2 RMS(Cart)=  0.03183631 RMS(Int)=  0.02809989
 Iteration  3 RMS(Cart)=  0.02843654 RMS(Int)=  0.03191009
 Iteration  4 RMS(Cart)=  0.01558150 RMS(Int)=  0.03574242
 Iteration  5 RMS(Cart)=  0.00848670 RMS(Int)=  0.03819168
 Iteration  6 RMS(Cart)=  0.00460658 RMS(Int)=  0.03960647
 Iteration  7 RMS(Cart)=  0.00249569 RMS(Int)=  0.04039512
 Iteration  8 RMS(Cart)=  0.00135067 RMS(Int)=  0.04082802
 Iteration  9 RMS(Cart)=  0.00073056 RMS(Int)=  0.04106388
 Iteration 10 RMS(Cart)=  0.00039503 RMS(Int)=  0.04119191
 Iteration 11 RMS(Cart)=  0.00021357 RMS(Int)=  0.04126127
 Iteration 12 RMS(Cart)=  0.00011545 RMS(Int)=  0.04129881
 Iteration 13 RMS(Cart)=  0.00006241 RMS(Int)=  0.04131911
 Iteration 14 RMS(Cart)=  0.00003373 RMS(Int)=  0.04133009
 Iteration 15 RMS(Cart)=  0.00001823 RMS(Int)=  0.04133602
 Iteration 16 RMS(Cart)=  0.00000986 RMS(Int)=  0.04133923
 Iteration 17 RMS(Cart)=  0.00000533 RMS(Int)=  0.04134097
 Iteration 18 RMS(Cart)=  0.00000288 RMS(Int)=  0.04134190
 Iteration 19 RMS(Cart)=  0.00000156 RMS(Int)=  0.04134241
 Iteration 20 RMS(Cart)=  0.00000084 RMS(Int)=  0.04134268
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:09:06 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        0.309265   -1.386842    0.111230
      2          6           0       -0.980133   -0.823575   -0.072570
      3          6           0       -1.194934    0.554754    0.078824
      4          6           0       -0.145804    1.435120    0.466426
      5          6           0        1.155614    0.876760    0.570463
      6          1           0       -1.821458   -1.471326   -0.352373
      7          1           0       -2.199722    0.964943   -0.092912
      8          1           0        2.004062    1.539833    0.787416
      9          6           0       -0.358470    2.931732    0.433552
     10          6           0       -0.090452    3.682540   -0.651545
     11          1           0        0.473945    3.289626   -1.509861
     12          1           0       -1.077171    3.352754    1.155867
     13          1           0       -0.411623    4.729470   -0.721849
     14          6           0        0.590536   -2.851487   -0.036156
     15          1           0        1.642860   -3.130900    0.124688
     16          6           0       -0.299774   -3.813140   -0.335507
     17          1           0       -1.361931   -3.603588   -0.506905
     18          1           0        0.004865   -4.862700   -0.421698
     19          6           0        1.373224   -0.503928    0.426746
     20          1           0        2.387103   -0.910047    0.546163
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.419014   0.000000
     3  C    2.456310   1.403157   0.000000
     4  C    2.880403   2.467453   1.423360   0.000000
     5  C    2.459898   2.804647   2.422906   1.419957   0.000000
     6  H    2.182212   1.098044   2.164132   3.453358   3.902320
     7  H    3.444935   2.164857   1.098793   2.180023   3.421421
     8  H    3.448911   3.902651   3.421411   2.176217   1.098452
     9  C    4.381762   3.839916   2.544706   1.512003   2.556189
    10  C    5.142006   4.629450   3.396522   2.510740   3.304298
    11  H    4.952213   4.593318   3.576116   2.780107   3.257966
    12  H    5.047499   4.354331   3.000449   2.240557   3.385051
    13  H    6.214739   5.619704   4.322373   3.512179   4.355419
    14  C    1.498673   2.565299   3.847545   4.378332   3.819310
    15  H    2.195540   3.498965   4.651798   4.915755   4.061707
    16  C    2.541147   3.077260   4.477888   5.311407   4.993406
    17  H    2.844109   2.839524   4.202711   5.273986   5.250932
    18  H    3.529626   4.172127   5.571252   6.361918   5.937172
    19  C    1.418131   2.426887   2.799517   2.463519   1.405101
    20  H    2.175756   3.424703   3.898081   3.452794   2.170216
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.479075   0.000000
     8  H    5.000080   4.333274   0.000000
     9  C    4.705841   2.745110   2.764807   0.000000
    10  C    5.445018   3.485171   3.323972   1.346470   0.000000
    11  H    5.410668   3.815808   3.268106   2.144262   1.099833
    12  H    5.108866   2.919111   3.593944   1.102511   2.085452
    13  H    6.369774   4.214798   4.276354   2.137672   1.097341
    14  C    2.796883   4.727991   4.686152   5.879359   6.598178
    15  H    3.870823   5.620384   4.731323   6.391887   7.073180
    16  C    2.792830   5.147692   5.934891   6.788829   7.505259
    17  H    2.186684   4.663128   6.281716   6.678459   7.397651
    18  H    3.852490   6.239369   6.815509   7.849626   8.548862
    19  C    3.427664   3.897893   2.169100   3.847410   4.564162
    20  H    4.339861   4.996295   2.491352   4.723359   5.353936
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.084810   0.000000
    13  H    1.865032   2.421594   0.000000
    14  C    6.316540   6.534124   7.677592   0.000000
    15  H    6.727650   7.106312   8.168411   1.100604   0.000000
    16  C    7.240652   7.360610   8.552074   1.344262   2.109753
    17  H    7.203664   7.157975   8.389824   2.144619   3.106625
    18  H    8.237995   8.435236   9.605898   2.129937   2.445547
    19  C    4.353183   4.627100   5.647425   2.517521   2.657993
    20  H    5.052194   5.526700   6.422218   2.708494   2.379859
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096115   0.000000
    18  H    1.096271   1.860310   0.000000
    19  C    3.785610   4.238004   4.646629   0.000000
    20  H    4.052728   4.734911   4.715430   1.098701   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.59D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.404491    0.229628    0.018081
      2          6           0        0.787523   -1.046555    0.083710
      3          6           0       -0.601377   -1.170632    0.239957
      4          6           0       -1.440562   -0.030200    0.385352
      5          6           0       -0.826608    1.241783    0.239075
      6          1           0        1.401790   -1.952471   -0.004000
      7          1           0       -1.052963   -2.172051    0.263925
      8          1           0       -1.454796    2.142551    0.263418
      9          6           0       -2.944391   -0.184758    0.357718
     10          6           0       -3.664008   -0.112136   -0.778001
     11          1           0       -3.231842    0.250424   -1.722149
     12          1           0       -3.409205   -0.724716    1.199101
     13          1           0       -4.722868   -0.398526   -0.808885
     14          6           0        2.882503    0.416082   -0.145436
     15          1           0        3.205764    1.467066   -0.193004
     16          6           0        3.808463   -0.554345   -0.234368
     17          1           0        3.554724   -1.619897   -0.193361
     18          1           0        4.871866   -0.315938   -0.353310
     19          6           0        0.564644    1.370068    0.089838
     20          1           0        1.013456    2.369949    0.012706
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1904320      0.6944494      0.6228383
 Leave Link  202 at Mon Sep  1 17:09:06 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.3738330251 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=   20 SFac= 1.00D+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 17:09:06 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:09:06 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:09:06 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998570    0.053047    0.002473    0.006090 Ang=   6.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.193118390606    
 Leave Link  401 at Mon Sep  1 17:09:07 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.215487211120    
 DIIS: error= 2.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.215487211120     IErMin= 1 ErrMin= 2.18D-02
 ErrMax= 2.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 2.44D-02
 IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.73D-03 MaxDP=1.36D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.240710761808     Delta-E=       -0.025223550687 Rises=F Damp=F
 DIIS: error= 1.82D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.240710761808     IErMin= 2 ErrMin= 1.82D-02
 ErrMax= 1.82D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-02 BMatP= 2.44D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.000D+00 0.100D+01
 Gap=     0.214 Goal=   None    Shift=    0.000
 RMSDP=7.81D-03 MaxDP=9.57D-02 DE=-2.52D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.268781734818     Delta-E=       -0.028070973010 Rises=F Damp=F
 DIIS: error= 1.12D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.268781734818     IErMin= 3 ErrMin= 1.12D-02
 ErrMax= 1.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-02 BMatP= 2.44D-02
 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
 Coeff-Com:  0.839D-01 0.372D+00 0.544D+00
 Coeff-En:   0.000D+00 0.255D+00 0.745D+00
 Coeff:      0.745D-01 0.359D+00 0.567D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=3.98D-03 MaxDP=6.66D-02 DE=-2.81D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.288216908582     Delta-E=       -0.019435173764 Rises=F Damp=F
 DIIS: error= 9.55D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.288216908582     IErMin= 4 ErrMin= 9.55D-03
 ErrMax= 9.55D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-03 BMatP= 1.92D-02
 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.55D-02
 Coeff-Com:  0.785D-02 0.191D+00 0.374D+00 0.427D+00
 Coeff-En:   0.000D+00 0.000D+00 0.126D+00 0.874D+00
 Coeff:      0.710D-02 0.173D+00 0.350D+00 0.470D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=1.69D-03 MaxDP=3.83D-02 DE=-1.94D-02 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.293643168400     Delta-E=       -0.005426259818 Rises=F Damp=F
 DIIS: error= 2.82D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.293643168400     IErMin= 5 ErrMin= 2.82D-03
 ErrMax= 2.82D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 4.57D-03
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02
 Coeff-Com: -0.178D-02 0.197D-01 0.564D-01 0.230D+00 0.696D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.408D-01 0.959D+00
 Coeff:     -0.173D-02 0.191D-01 0.548D-01 0.225D+00 0.703D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=4.09D-04 MaxDP=1.05D-02 DE=-5.43D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.293988753553     Delta-E=       -0.000345585153 Rises=F Damp=F
 DIIS: error= 7.09D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.293988753553     IErMin= 6 ErrMin= 7.09D-04
 ErrMax= 7.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-05 BMatP= 2.95D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03
 Coeff-Com: -0.124D-02-0.980D-04 0.102D-01 0.109D+00 0.426D+00 0.456D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.123D-02-0.973D-04 0.101D-01 0.108D+00 0.423D+00 0.460D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=2.28D-03 DE=-3.46D-04 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.294021915740     Delta-E=       -0.000033162187 Rises=F Damp=F
 DIIS: error= 1.29D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.294021915740     IErMin= 7 ErrMin= 1.29D-04
 ErrMax= 1.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-07 BMatP= 2.74D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
 Coeff-Com: -0.747D-03-0.443D-03 0.502D-02 0.615D-01 0.243D+00 0.281D+00
 Coeff-Com:  0.410D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.746D-03-0.443D-03 0.501D-02 0.614D-01 0.243D+00 0.281D+00
 Coeff:      0.411D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=2.00D-05 MaxDP=5.11D-04 DE=-3.32D-05 OVMax= 0.00D+00

 Cycle   8  Pass 0  IDiag  1:
 E= -382.294022888831     Delta-E=       -0.000000973091 Rises=F Damp=F
 DIIS: error= 2.36D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.294022888831     IErMin= 8 ErrMin= 2.36D-05
 ErrMax= 2.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 7.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-03-0.139D-03 0.607D-03 0.957D-02 0.378D-01 0.486D-01
 Coeff-Com:  0.167D+00 0.737D+00
 Coeff:     -0.135D-03-0.139D-03 0.607D-03 0.957D-02 0.378D-01 0.486D-01
 Coeff:      0.167D+00 0.737D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=4.12D-06 MaxDP=9.26D-05 DE=-9.73D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -382.294049731483     Delta-E=       -0.000026842652 Rises=F Damp=F
 DIIS: error= 6.58D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.294049731483     IErMin= 1 ErrMin= 6.58D-06
 ErrMax= 6.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 4.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=4.12D-06 MaxDP=9.26D-05 DE=-2.68D-05 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.294049729831     Delta-E=        0.000000001653 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.294049731483     IErMin= 1 ErrMin= 6.58D-06
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 4.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D+00 0.452D+00
 Coeff:      0.548D+00 0.452D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=2.11D-06 MaxDP=3.24D-05 DE= 1.65D-09 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.294049737660     Delta-E=       -0.000000007830 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.294049737660     IErMin= 3 ErrMin= 2.33D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 4.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D+00 0.226D+00 0.624D+00
 Coeff:      0.150D+00 0.226D+00 0.624D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=5.35D-07 MaxDP=1.10D-05 DE=-7.83D-09 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.294049738097     Delta-E=       -0.000000000436 Rises=F Damp=F
 DIIS: error= 8.68D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.294049738097     IErMin= 4 ErrMin= 8.68D-07
 ErrMax= 8.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-11 BMatP= 3.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-02 0.565D-01 0.339D+00 0.606D+00
 Coeff:     -0.165D-02 0.565D-01 0.339D+00 0.606D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=1.89D-07 MaxDP=4.64D-06 DE=-4.36D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.294049738155     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 3.60D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.294049738155     IErMin= 5 ErrMin= 3.60D-07
 ErrMax= 3.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-12 BMatP= 5.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-01 0.204D-01 0.170D+00 0.381D+00 0.440D+00
 Coeff:     -0.108D-01 0.204D-01 0.170D+00 0.381D+00 0.440D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=6.91D-08 MaxDP=1.35D-06 DE=-5.80D-11 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.294049738175     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 3.79D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.294049738175     IErMin= 6 ErrMin= 3.79D-08
 ErrMax= 3.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-14 BMatP= 8.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-02 0.509D-02 0.457D-01 0.107D+00 0.159D+00 0.687D+00
 Coeff:     -0.336D-02 0.509D-02 0.457D-01 0.107D+00 0.159D+00 0.687D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=2.28D-07 DE=-2.05D-11 OVMax= 0.00D+00

 Cycle  15  Pass 1  IDiag  1:
 E= -382.294049738171     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 2.94D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.294049738175     IErMin= 7 ErrMin= 2.94D-08
 ErrMax= 2.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-14 BMatP= 7.92D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-03-0.204D-03 0.471D-03 0.418D-02 0.304D-01 0.466D+00
 Coeff-Com:  0.500D+00
 Coeff:     -0.398D-03-0.204D-03 0.471D-03 0.418D-02 0.304D-01 0.466D+00
 Coeff:      0.500D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=4.82D-09 MaxDP=9.64D-08 DE= 4.09D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.294049738     A.U. after   15 cycles
            NFock= 15  Conv=0.48D-08     -V/T= 2.0171
 KE= 3.758577996305D+02 PE=-1.777434030931D+03 EE= 5.729083485367D+02
 Leave Link  502 at Mon Sep  1 17:09:20 2014, MaxMem=   131072000 cpu:        13.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:09:20 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 17:09:20 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:09:23 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-5.14017338D-02-5.27000401D-02-6.16392631D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000426732   -0.001156359   -0.000027973
      2        6          -0.001452295    0.000474287    0.000029135
      3        6          -0.004253578    0.002903432    0.008516449
      4        6           0.013985814   -0.009310615   -0.017701599
      5        6          -0.000803927    0.002885316    0.006554737
      6        1           0.000074937    0.000578674   -0.000125897
      7        1          -0.000292025   -0.000168341    0.000436773
      8        1           0.000346225   -0.000224106    0.000513714
      9        6          -0.025475364    0.005737445   -0.014038955
     10        6           0.008356495   -0.003628442    0.004781600
     11        1           0.000443243    0.001066829    0.002174472
     12        1           0.006688791   -0.000246657    0.007829914
     13        1           0.000603075    0.000055375    0.000894477
     14        6          -0.000188538   -0.000375347   -0.000115576
     15        1          -0.000100561    0.000024569   -0.000011213
     16        6           0.000241244    0.000367082    0.000143102
     17        1           0.000060711    0.000024154    0.000048642
     18        1           0.000008759    0.000054958   -0.000008774
     19        6           0.001252084    0.000625157    0.000341781
     20        1           0.000078179    0.000312588   -0.000234811
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.025475364 RMS     0.005556433
 Leave Link  716 at Mon Sep  1 17:09:23 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Internal  Forces:  Max     0.010710425 RMS     0.002360238
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point     4 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16817D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00742   0.01183   0.01534   0.01831   0.01885
     Eigenvalues ---    0.01918   0.01925   0.01938   0.01975   0.01983
     Eigenvalues ---    0.02158   0.02500   0.02821   0.02960   0.03653
     Eigenvalues ---    0.04265   0.13831   0.15131   0.15885   0.15995
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16004   0.16022
     Eigenvalues ---    0.16097   0.17741   0.21973   0.22003   0.22827
     Eigenvalues ---    0.23391   0.24058   0.24980   0.32400   0.32703
     Eigenvalues ---    0.33637   0.33726   0.33829   0.33866   0.33952
     Eigenvalues ---    0.34102   0.34104   0.34126   0.34185   0.34279
     Eigenvalues ---    0.39318   0.39551   0.42159   0.42788   0.43535
     Eigenvalues ---    0.46151   0.55699   0.563841000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.57654665D-03 EMin= 7.41987051D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.07035440 RMS(Int)=  0.01534760
 Iteration  2 RMS(Cart)=  0.02272197 RMS(Int)=  0.00167968
 Iteration  3 RMS(Cart)=  0.00064931 RMS(Int)=  0.00156107
 Iteration  4 RMS(Cart)=  0.00000149 RMS(Int)=  0.00156107
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00156107
 Iteration  1 RMS(Cart)=  0.00025901 RMS(Int)=  0.00013148
 Iteration  2 RMS(Cart)=  0.00014190 RMS(Int)=  0.00014686
 Iteration  3 RMS(Cart)=  0.00007774 RMS(Int)=  0.00016596
 Iteration  4 RMS(Cart)=  0.00004259 RMS(Int)=  0.00017863
 Iteration  5 RMS(Cart)=  0.00002333 RMS(Int)=  0.00018608
 Iteration  6 RMS(Cart)=  0.00001278 RMS(Int)=  0.00019030
 Iteration  7 RMS(Cart)=  0.00000700 RMS(Int)=  0.00019264
 Iteration  8 RMS(Cart)=  0.00000384 RMS(Int)=  0.00019394
 Iteration  9 RMS(Cart)=  0.00000210 RMS(Int)=  0.00019465
 Iteration 10 RMS(Cart)=  0.00000115 RMS(Int)=  0.00019505
 Iteration 11 RMS(Cart)=  0.00000063 RMS(Int)=  0.00019526
 ITry= 1 IFail=0 DXMaxC= 4.17D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68155   0.00242   0.00000   0.00374   0.00345   2.68500
    R2        2.83208  -0.00010   0.00000   0.00044   0.00044   2.83252
    R3        2.67988   0.00200   0.00000   0.00320   0.00290   2.68278
    R4        2.65158  -0.00053   0.00000   0.00175   0.00176   2.65334
    R5        2.07500  -0.00037   0.00000  -0.00068  -0.00068   2.07432
    R6        2.68976  -0.00206   0.00000  -0.00916  -0.00886   2.68090
    R7        2.07642   0.00014   0.00000  -0.00051  -0.00051   2.07591
    R8        2.68333  -0.00167   0.00000  -0.00681  -0.00652   2.67681
    R9        2.85727   0.00424   0.00000   0.02279   0.02279   2.88007
   R10        2.07577   0.00023   0.00000  -0.00048  -0.00048   2.07529
   R11        2.65526  -0.00033   0.00000   0.00214   0.00214   2.65739
   R12        2.54446  -0.00585   0.00000  -0.01635  -0.01635   2.52811
   R13        2.08344   0.00067   0.00000   0.00138   0.00138   2.08482
   R14        2.07838  -0.00185   0.00000  -0.00531  -0.00531   2.07307
   R15        2.07367  -0.00018   0.00000  -0.00049  -0.00049   2.07318
   R16        2.07984  -0.00010   0.00000  -0.00038  -0.00038   2.07946
   R17        2.54029  -0.00057   0.00000  -0.00077  -0.00077   2.53952
   R18        2.07136  -0.00006   0.00000  -0.00026  -0.00026   2.07110
   R19        2.07165  -0.00005   0.00000  -0.00006  -0.00006   2.07159
   R20        2.07624  -0.00007   0.00000  -0.00012  -0.00012   2.07612
    A1        2.14805  -0.00032   0.00000  -0.00211  -0.00193   2.14613
    A2        2.05264   0.00055   0.00000   0.00419   0.00377   2.05641
    A3        2.08234  -0.00022   0.00000  -0.00190  -0.00171   2.08063
    A4        2.11186  -0.00029   0.00000   0.00001  -0.00008   2.11178
    A5        2.08870   0.00059   0.00000   0.00215   0.00219   2.09089
    A6        2.08251  -0.00030   0.00000  -0.00211  -0.00207   2.08044
    A7        2.12247  -0.00218   0.00000  -0.01093  -0.01041   2.11206
    A8        2.08269   0.00092   0.00000   0.00376   0.00349   2.08618
    A9        2.07794   0.00126   0.00000   0.00722   0.00695   2.08489
   A10        2.04012   0.00472   0.00000   0.02340   0.02153   2.06165
   A11        2.09743  -0.00245   0.00000   0.00479   0.00146   2.09888
   A12        2.11732  -0.00105   0.00000   0.00295  -0.00040   2.11692
   A13        2.07719   0.00136   0.00000   0.00815   0.00788   2.08507
   A14        2.11863  -0.00188   0.00000  -0.01015  -0.00966   2.10897
   A15        2.08717   0.00053   0.00000   0.00218   0.00191   2.08908
   A16        2.14297   0.00178   0.00000   0.02507   0.01762   2.16059
   A17        2.04365  -0.00328   0.00000  -0.00113  -0.00897   2.03468
   A18        2.03174   0.00507   0.00000   0.05193   0.04481   2.07655
   A19        2.13159   0.00024   0.00000   0.00123   0.00119   2.13278
   A20        2.12394  -0.00071   0.00000  -0.00248  -0.00252   2.12143
   A21        2.02754   0.00044   0.00000   0.00104   0.00101   2.02855
   A22        1.99674   0.00008   0.00000   0.00016   0.00016   1.99690
   A23        2.21022  -0.00016   0.00000  -0.00075  -0.00075   2.20947
   A24        2.07622   0.00008   0.00000   0.00058   0.00058   2.07680
   A25        2.14105  -0.00004   0.00000  -0.00013  -0.00013   2.14092
   A26        2.11573   0.00000   0.00000   0.00022   0.00022   2.11594
   A27        2.02641   0.00004   0.00000  -0.00009  -0.00010   2.02631
   A28        2.11570  -0.00066   0.00000  -0.00113  -0.00123   2.11447
   A29        2.07874   0.00063   0.00000   0.00165   0.00170   2.08044
   A30        2.08864   0.00004   0.00000  -0.00046  -0.00041   2.08823
    D1        3.13955  -0.00001   0.00000   0.00371   0.00372  -3.13992
    D2       -0.01833   0.00026   0.00000   0.00717   0.00715  -0.01118
    D3       -0.02094   0.00057   0.00000   0.01512   0.01508  -0.00586
    D4        3.10436   0.00084   0.00000   0.01858   0.01851   3.12287
    D5        3.12769   0.00026   0.00000   0.01536   0.01531  -3.14018
    D6       -0.01465   0.00023   0.00000   0.01078   0.01073  -0.00391
    D7        0.00530  -0.00033   0.00000   0.00370   0.00375   0.00905
    D8       -3.13704  -0.00037   0.00000  -0.00088  -0.00083  -3.13787
    D9        0.01495  -0.00048   0.00000  -0.01172  -0.01166   0.00329
   D10       -3.11156  -0.00082   0.00000  -0.01657  -0.01645  -3.12801
   D11        3.13838   0.00007   0.00000  -0.00076  -0.00075   3.13763
   D12        0.01187  -0.00027   0.00000  -0.00561  -0.00554   0.00633
   D13       -0.03873   0.00115   0.00000   0.01916   0.01904  -0.01968
   D14        3.11684   0.00091   0.00000   0.01571   0.01565   3.13249
   D15        3.11910   0.00087   0.00000   0.01568   0.01560   3.13469
   D16       -0.00853   0.00063   0.00000   0.01222   0.01220   0.00368
   D17        0.10069  -0.00250   0.00000  -0.05333  -0.05398   0.04671
   D18        2.99225   0.00264   0.00000   0.08203   0.08272   3.07497
   D19       -3.05484  -0.00226   0.00000  -0.04991  -0.05062  -3.10546
   D20       -0.16327   0.00287   0.00000   0.08544   0.08608  -0.07719
   D21        3.05615   0.00217   0.00000   0.04715   0.04783   3.10398
   D22       -0.10653   0.00257   0.00000   0.05667   0.05733  -0.04920
   D23        0.16762  -0.00283   0.00000  -0.09018  -0.09068   0.07694
   D24       -2.99505  -0.00243   0.00000  -0.08066  -0.08119  -3.07624
   D25       -1.57080  -0.01071   0.00000   0.00000   0.00001  -1.57079
   D26        1.17773   0.00072   0.00000   0.23134   0.22959   1.40732
   D27        1.30953  -0.00452   0.00000   0.14441   0.14430   1.45382
   D28       -2.22513   0.00691   0.00000   0.37575   0.37388  -1.85125
   D29        0.05098  -0.00135   0.00000  -0.02627  -0.02610   0.02489
   D30       -3.10578  -0.00101   0.00000  -0.02138  -0.02127  -3.12704
   D31       -3.11181  -0.00094   0.00000  -0.01663  -0.01651  -3.12832
   D32        0.01462  -0.00060   0.00000  -0.01174  -0.01168   0.00294
   D33       -0.20670   0.00338   0.00000   0.10354   0.10583  -0.10087
   D34        2.95132   0.00561   0.00000   0.11953   0.12181   3.07313
   D35       -2.95771  -0.00624   0.00000  -0.11532  -0.11760  -3.07530
   D36        0.20031  -0.00401   0.00000  -0.09933  -0.10161   0.09870
   D37       -0.00010  -0.00002   0.00000   0.00003   0.00003  -0.00007
   D38       -3.14159   0.00000   0.00000   0.00610   0.00610  -3.13549
   D39        3.14072  -0.00005   0.00000  -0.00474  -0.00474   3.13598
   D40       -0.00077  -0.00003   0.00000   0.00133   0.00133   0.00056
         Item               Value     Threshold  Converged?
 Maximum Force            0.007851     0.000450     NO 
 RMS     Force            0.001682     0.000300     NO 
 Maximum Displacement     0.417279     0.001800     NO 
 RMS     Displacement     0.089260     0.001200     NO 
 Predicted change in Energy=-4.364322D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:09:23 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        0.310752   -1.398660    0.107750
      2          6           0       -0.973892   -0.834972   -0.117486
      3          6           0       -1.186566    0.548272   -0.004046
      4          6           0       -0.130933    1.422500    0.362009
      5          6           0        1.158571    0.868585    0.553986
      6          1           0       -1.813479   -1.484790   -0.396306
      7          1           0       -2.187820    0.959322   -0.191879
      8          1           0        1.999107    1.530121    0.802795
      9          6           0       -0.358300    2.929132    0.395736
     10          6           0       -0.158544    3.735445   -0.652934
     11          1           0        0.275497    3.374471   -1.593554
     12          1           0       -0.856357    3.333203    1.293403
     13          1           0       -0.394142    4.805943   -0.607010
     14          6           0        0.587721   -2.867563   -0.003302
     15          1           0        1.631169   -3.150437    0.201833
     16          6           0       -0.298596   -3.828652   -0.314267
     17          1           0       -1.352895   -3.615489   -0.524459
     18          1           0       -0.000019   -4.882192   -0.365715
     19          6           0        1.371601   -0.517025    0.443561
     20          1           0        2.377126   -0.927215    0.609887
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420839   0.000000
     3  C    2.458658   1.404088   0.000000
     4  C    2.866823   2.456965   1.418672   0.000000
     5  C    2.461366   2.810761   2.431803   1.416509   0.000000
     6  H    2.184914   1.097685   2.163384   3.443594   3.908262
     7  H    3.448582   2.167637   1.098524   2.179934   3.429706
     8  H    3.451288   3.908875   3.429800   2.177830   1.098197
     9  C    4.388662   3.848484   2.552321   1.524065   2.563552
    10  C    5.211325   4.673351   3.411152   2.525982   3.377918
    11  H    5.067392   4.632404   3.556904   2.792777   3.416316
    12  H    5.015819   4.402058   3.090025   2.246002   3.268182
    13  H    6.285289   5.691720   4.372558   3.529301   4.388806
    14  C    1.498907   2.565755   3.849159   4.365152   3.820372
    15  H    2.195695   3.499955   4.654295   4.903306   4.062007
    16  C    2.540525   3.075202   4.476850   5.297174   4.994120
    17  H    2.842841   2.835586   4.199453   5.259311   5.251422
    18  H    3.529269   4.170135   5.570335   6.347902   5.937980
    19  C    1.419666   2.432530   2.807032   2.454794   1.406232
    20  H    2.178142   3.430291   3.905620   3.445716   2.170921
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481049   0.000000
     8  H    5.006331   4.341146   0.000000
     9  C    4.714614   2.751833   2.771335   0.000000
    10  C    5.482292   3.469495   3.411459   1.337816   0.000000
    11  H    5.423066   3.723650   3.480653   2.134783   1.097023
    12  H    5.194638   3.100673   3.412546   1.103241   2.106412
    13  H    6.452305   4.264518   4.294904   2.128192   1.097079
    14  C    2.798621   4.731199   4.688435   5.886923   6.676724
    15  H    3.872693   5.624039   4.733303   6.399746   7.165826
    16  C    2.792005   5.148674   5.936642   6.795242   7.572970
    17  H    2.183676   4.662254   6.282900   6.683416   7.448437
    18  H    3.851222   6.240190   6.817601   7.856523   8.623879
    19  C    3.433174   3.905492   2.171087   3.856273   4.650499
    20  H    4.345628   5.004057   2.493715   4.732846   5.455706
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.101180   0.000000
    13  H    1.863008   2.448300   0.000000
    14  C    6.448982   6.497408   7.759589   0.000000
    15  H    6.901861   7.029716   8.249855   1.100401   0.000000
    16  C    7.338334   7.361241   8.640085   1.343857   2.109581
    17  H    7.256320   7.199688   8.476235   2.144060   3.106190
    18  H    8.352005   8.424886   9.699150   2.129674   2.445784
    19  C    4.527143   4.528828   5.705746   2.517774   2.657192
    20  H    5.270342   5.392009   6.483045   2.709782   2.380268
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095977   0.000000
    18  H    1.096239   1.860110   0.000000
    19  C    3.785596   4.237975   4.646607   0.000000
    20  H    4.053626   4.735675   4.716403   1.098635   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 6.40D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.414363    0.229680    0.008641
      2          6           0        0.791980   -1.044733    0.094052
      3          6           0       -0.600762   -1.161715    0.228398
      4          6           0       -1.426742   -0.010957    0.306780
      5          6           0       -0.813602    1.260415    0.187745
      6          1           0        1.403372   -1.954940    0.042737
      7          1           0       -1.057487   -2.159265    0.283630
      8          1           0       -1.436395    2.164678    0.209503
      9          6           0       -2.942742   -0.156322    0.364991
     10          6           0       -3.729547   -0.185179   -0.716607
     11          1           0       -3.340190   -0.012134   -1.727506
     12          1           0       -3.377831   -0.400013    1.349092
     13          1           0       -4.810424   -0.354764   -0.635802
     14          6           0        2.895710    0.405725   -0.137439
     15          1           0        3.226275    1.454042   -0.188820
     16          6           0        3.816055   -0.571374   -0.202203
     17          1           0        3.554646   -1.634519   -0.151664
     18          1           0        4.883045   -0.341417   -0.304147
     19          6           0        0.581493    1.378379    0.056281
     20          1           0        1.037749    2.374812   -0.020861
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2509399      0.6881461      0.6158203
 Leave Link  202 at Mon Sep  1 17:09:23 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.6899518113 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=   20 SFac= 1.00D+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 17:09:23 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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:09:24 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:09:24 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999832    0.018250   -0.001485    0.000882 Ang=   2.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.198038636307    
 Leave Link  401 at Mon Sep  1 17:09:24 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.283377701250    
 DIIS: error= 7.61D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.283377701250     IErMin= 1 ErrMin= 7.61D-03
 ErrMax= 7.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-03 BMatP= 4.20D-03
 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.61D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 GapD=    0.513 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.32D-03 MaxDP=6.15D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.298270511200     Delta-E=       -0.014892809951 Rises=F Damp=F
 DIIS: error= 1.33D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.298270511200     IErMin= 2 ErrMin= 1.33D-03
 ErrMax= 1.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-05 BMatP= 4.20D-03
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02
 Coeff-Com: -0.117D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.116D+00 0.112D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=5.16D-04 MaxDP=9.27D-03 DE=-1.49D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.298484456534     Delta-E=       -0.000213945333 Rises=F Damp=F
 DIIS: error= 1.48D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.298484456534     IErMin= 2 ErrMin= 1.33D-03
 ErrMax= 1.48D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-05 BMatP= 7.11D-05
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02
 Coeff-Com: -0.738D-01 0.666D+00 0.408D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.727D-01 0.656D+00 0.417D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=5.27D-03 DE=-2.14D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.298541548303     Delta-E=       -0.000057091770 Rises=F Damp=F
 DIIS: error= 3.04D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.298541548303     IErMin= 4 ErrMin= 3.04D-04
 ErrMax= 3.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 4.80D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03
 Coeff-Com: -0.450D-02 0.261D-01 0.175D+00 0.804D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.448D-02 0.260D-01 0.174D+00 0.804D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.00D-05 MaxDP=1.02D-03 DE=-5.71D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.298543830364     Delta-E=       -0.000002282061 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.298543830364     IErMin= 5 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-07 BMatP= 2.22D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com:  0.107D-02-0.187D-01 0.858D-01 0.495D+00 0.437D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.110D+00 0.890D+00
 Coeff:      0.107D-02-0.186D-01 0.857D-01 0.494D+00 0.438D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=2.77D-04 DE=-2.28D-06 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.298544477099     Delta-E=       -0.000000646735 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.298544477099     IErMin= 6 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-09 BMatP= 4.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.790D-03-0.826D-02 0.587D-02 0.522D-01 0.131D+00 0.818D+00
 Coeff:      0.790D-03-0.826D-02 0.587D-02 0.522D-01 0.131D+00 0.818D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=4.38D-05 DE=-6.47D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.298543418358     Delta-E=        0.000001058741 Rises=F Damp=F
 DIIS: error= 8.89D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.298543418358     IErMin= 1 ErrMin= 8.89D-06
 ErrMax= 8.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 3.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=4.38D-05 DE= 1.06D-06 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.298543412958     Delta-E=        0.000000005400 Rises=F Damp=F
 DIIS: error= 1.65D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.298543418358     IErMin= 1 ErrMin= 8.89D-06
 ErrMax= 1.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-09 BMatP= 3.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.616D+00 0.384D+00
 Coeff:      0.616D+00 0.384D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.03D-06 MaxDP=5.98D-05 DE= 5.40D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.298543423489     Delta-E=       -0.000000010531 Rises=F Damp=F
 DIIS: error= 1.78D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.298543423489     IErMin= 3 ErrMin= 1.78D-06
 ErrMax= 1.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 3.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.684D-01 0.129D+00 0.803D+00
 Coeff:      0.684D-01 0.129D+00 0.803D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.79D-07 MaxDP=8.22D-06 DE=-1.05D-08 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.298543423609     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.298543423609     IErMin= 4 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-11 BMatP= 1.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-01 0.442D-01 0.505D+00 0.467D+00
 Coeff:     -0.167D-01 0.442D-01 0.505D+00 0.467D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=4.47D-06 DE=-1.20D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.298543423691     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.298543423691     IErMin= 5 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 6.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.904D-02 0.166D-01 0.208D+00 0.207D+00 0.578D+00
 Coeff:     -0.904D-02 0.166D-01 0.208D+00 0.207D+00 0.578D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.54D-08 MaxDP=6.47D-07 DE=-8.23D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.298543423690     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 8.27D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.298543423691     IErMin= 6 ErrMin= 8.27D-08
 ErrMax= 8.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 7.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-02 0.256D-02 0.409D-01 0.451D-01 0.366D+00 0.548D+00
 Coeff:     -0.258D-02 0.256D-02 0.409D-01 0.451D-01 0.366D+00 0.548D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.08D-08 MaxDP=2.67D-07 DE= 1.25D-12 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.298543423693     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.298543423693     IErMin= 7 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-15 BMatP= 2.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.502D-03 0.369D-04 0.420D-02 0.528D-02 0.130D+00 0.260D+00
 Coeff-Com:  0.600D+00
 Coeff:     -0.502D-03 0.369D-04 0.420D-02 0.528D-02 0.130D+00 0.260D+00
 Coeff:      0.600D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.91D-09 MaxDP=5.91D-08 DE=-3.52D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.298543424     A.U. after   13 cycles
            NFock= 13  Conv=0.29D-08     -V/T= 2.0172
 KE= 3.758519133038D+02 PE=-1.776060843315D+03 EE= 5.722204347757D+02
 Leave Link  502 at Mon Sep  1 17:09:36 2014, MaxMem=   131072000 cpu:        12.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:09:37 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 17:09:37 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:09:40 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.45735162D-02-1.79386073D-02-8.00406100D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000208316   -0.000130885   -0.000036968
      2        6          -0.000176729    0.000203378   -0.000391453
      3        6          -0.001645124   -0.000354487    0.004258265
      4        6           0.005476626    0.001964239   -0.008930890
      5        6          -0.000399198   -0.000047138    0.003158645
      6        1           0.000083479   -0.000088872    0.000065377
      7        1           0.000029876    0.000155115   -0.000025428
      8        1           0.000177703    0.000147921    0.000101790
      9        6          -0.011743081   -0.003028223   -0.000602453
     10        6           0.005078929    0.001120282    0.000600051
     11        1           0.000049101   -0.000169771    0.000045162
     12        1           0.003496429   -0.000463261    0.001806241
     13        1          -0.000231497   -0.000096864   -0.000053951
     14        6          -0.000250573   -0.000077017    0.000316510
     15        1           0.000072784   -0.000010397   -0.000180697
     16        6           0.000033845   -0.000076674    0.000362851
     17        1           0.000012872    0.000036335   -0.000142655
     18        1           0.000059294    0.000054585   -0.000178652
     19        6           0.000059999    0.000849209   -0.000098606
     20        1           0.000023581    0.000012526   -0.000073137
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011743081 RMS     0.002369612
 Leave Link  716 at Mon Sep  1 17:09:40 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004241181 RMS     0.000885524
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point     4 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .58820D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -4.49D-03 DEPred=-4.36D-03 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 5.58D-01 DXNew= 1.4270D+00 1.6754D+00
 Trust test= 1.03D+00 RLast= 5.58D-01 DXMaxT set to 1.43D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00745   0.01071   0.01532   0.01827   0.01883
     Eigenvalues ---    0.01886   0.01920   0.01934   0.01962   0.01982
     Eigenvalues ---    0.02116   0.02438   0.02820   0.02937   0.03655
     Eigenvalues ---    0.04309   0.13858   0.15528   0.15891   0.15995
     Eigenvalues ---    0.16000   0.16000   0.16004   0.16005   0.16026
     Eigenvalues ---    0.16106   0.17706   0.21986   0.22043   0.22893
     Eigenvalues ---    0.23765   0.24272   0.24988   0.32554   0.33154
     Eigenvalues ---    0.33638   0.33726   0.33829   0.33865   0.33953
     Eigenvalues ---    0.34102   0.34104   0.34126   0.34194   0.34340
     Eigenvalues ---    0.39303   0.39587   0.42172   0.42790   0.43548
     Eigenvalues ---    0.46131   0.55958   0.563811000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.13089307D-04 EMin= 7.44862219D-03
 Quartic linear search produced a step of  0.66724.
 Iteration  1 RMS(Cart)=  0.06215472 RMS(Int)=  0.00813118
 Iteration  2 RMS(Cart)=  0.01149642 RMS(Int)=  0.00187614
 Iteration  3 RMS(Cart)=  0.00016882 RMS(Int)=  0.00186958
 Iteration  4 RMS(Cart)=  0.00000048 RMS(Int)=  0.00186958
 Iteration  1 RMS(Cart)=  0.00033957 RMS(Int)=  0.00017666
 Iteration  2 RMS(Cart)=  0.00018714 RMS(Int)=  0.00019731
 Iteration  3 RMS(Cart)=  0.00010313 RMS(Int)=  0.00022313
 Iteration  4 RMS(Cart)=  0.00005683 RMS(Int)=  0.00024036
 Iteration  5 RMS(Cart)=  0.00003132 RMS(Int)=  0.00025056
 Iteration  6 RMS(Cart)=  0.00001726 RMS(Int)=  0.00025637
 Iteration  7 RMS(Cart)=  0.00000951 RMS(Int)=  0.00025962
 Iteration  8 RMS(Cart)=  0.00000524 RMS(Int)=  0.00026143
 Iteration  9 RMS(Cart)=  0.00000289 RMS(Int)=  0.00026243
 Iteration 10 RMS(Cart)=  0.00000159 RMS(Int)=  0.00026299
 Iteration 11 RMS(Cart)=  0.00000088 RMS(Int)=  0.00026329
 ITry= 1 IFail=0 DXMaxC= 3.75D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68500   0.00018   0.00230  -0.00295  -0.00109   2.68390
    R2        2.83252   0.00005   0.00029   0.00042   0.00071   2.83324
    R3        2.68278   0.00056   0.00194  -0.00095   0.00053   2.68331
    R4        2.65334  -0.00018   0.00117   0.00003   0.00121   2.65455
    R5        2.07432  -0.00003  -0.00045   0.00062   0.00017   2.07449
    R6        2.68090   0.00005  -0.00591   0.00346  -0.00199   2.67891
    R7        2.07591   0.00003  -0.00034  -0.00009  -0.00043   2.07548
    R8        2.67681  -0.00042  -0.00435   0.00063  -0.00327   2.67355
    R9        2.88007  -0.00207   0.01521  -0.01827  -0.00306   2.87701
   R10        2.07529   0.00025  -0.00032   0.00085   0.00053   2.07582
   R11        2.65739  -0.00060   0.00143  -0.00176  -0.00035   2.65705
   R12        2.52811   0.00078  -0.01091   0.00904  -0.00187   2.52623
   R13        2.08482  -0.00028   0.00092  -0.00265  -0.00173   2.08309
   R14        2.07307   0.00004  -0.00354   0.00371   0.00017   2.07324
   R15        2.07318  -0.00005  -0.00033   0.00005  -0.00028   2.07290
   R16        2.07946   0.00004  -0.00026   0.00040   0.00014   2.07960
   R17        2.53952  -0.00009  -0.00051   0.00029  -0.00022   2.53930
   R18        2.07110   0.00002  -0.00017   0.00025   0.00008   2.07118
   R19        2.07159  -0.00003  -0.00004  -0.00005  -0.00009   2.07150
   R20        2.07612   0.00001  -0.00008   0.00019   0.00011   2.07623
    A1        2.14613  -0.00008  -0.00129   0.00035  -0.00067   2.14545
    A2        2.05641   0.00021   0.00252  -0.00013   0.00179   2.05819
    A3        2.08063  -0.00013  -0.00114  -0.00021  -0.00109   2.07954
    A4        2.11178  -0.00025  -0.00005  -0.00116  -0.00131   2.11047
    A5        2.09089   0.00000   0.00146  -0.00240  -0.00093   2.08996
    A6        2.08044   0.00025  -0.00138   0.00368   0.00231   2.08276
    A7        2.11206  -0.00042  -0.00695   0.00288  -0.00324   2.10882
    A8        2.08618   0.00036   0.00233   0.00070   0.00257   2.08875
    A9        2.08489   0.00006   0.00464  -0.00346   0.00071   2.08561
   A10        2.06165   0.00099   0.01436  -0.00369   0.00770   2.06935
   A11        2.09888  -0.00013   0.00097   0.00755   0.00359   2.10247
   A12        2.11692  -0.00060  -0.00027  -0.00044  -0.00564   2.11129
   A13        2.08507   0.00028   0.00526  -0.00225   0.00255   2.08761
   A14        2.10897  -0.00055  -0.00644   0.00069  -0.00498   2.10400
   A15        2.08908   0.00028   0.00127   0.00167   0.00248   2.09156
   A16        2.16059  -0.00003   0.01176  -0.00394  -0.00088   2.15972
   A17        2.03468  -0.00104  -0.00599   0.00567  -0.00901   2.02567
   A18        2.07655   0.00164   0.02990   0.00004   0.02125   2.09780
   A19        2.13278  -0.00022   0.00080  -0.00333  -0.00270   2.13008
   A20        2.12143   0.00008  -0.00168   0.00424   0.00239   2.12382
   A21        2.02855   0.00015   0.00067   0.00022   0.00073   2.02928
   A22        1.99690  -0.00003   0.00010  -0.00036  -0.00027   1.99663
   A23        2.20947   0.00012  -0.00050   0.00129   0.00078   2.21025
   A24        2.07680  -0.00008   0.00039  -0.00088  -0.00050   2.07630
   A25        2.14092   0.00000  -0.00009   0.00007  -0.00003   2.14089
   A26        2.11594  -0.00002   0.00014  -0.00022  -0.00009   2.11585
   A27        2.02631   0.00003  -0.00007   0.00021   0.00013   2.02644
   A28        2.11447   0.00009  -0.00082   0.00201   0.00107   2.11553
   A29        2.08044  -0.00003   0.00113  -0.00202  -0.00085   2.07959
   A30        2.08823  -0.00005  -0.00028   0.00007  -0.00017   2.08806
    D1       -3.13992  -0.00007   0.00248  -0.00567  -0.00320   3.14007
    D2       -0.01118   0.00015   0.00477   0.00561   0.01038  -0.00080
    D3       -0.00586   0.00015   0.01006  -0.00532   0.00469  -0.00118
    D4        3.12287   0.00037   0.01235   0.00596   0.01826   3.14113
    D5       -3.14018  -0.00001   0.01022  -0.00641   0.00376  -3.13642
    D6       -0.00391   0.00015   0.00716   0.00420   0.01133   0.00741
    D7        0.00905  -0.00023   0.00250  -0.00677  -0.00423   0.00482
    D8       -3.13787  -0.00007  -0.00055   0.00385   0.00334  -3.13453
    D9        0.00329  -0.00012  -0.00778   0.00498  -0.00277   0.00051
   D10       -3.12801  -0.00033  -0.01098  -0.00178  -0.01264  -3.14066
   D11        3.13763   0.00009  -0.00050   0.00532   0.00481  -3.14075
   D12        0.00633  -0.00011  -0.00370  -0.00144  -0.00506   0.00127
   D13       -0.01968   0.00055   0.01271   0.01031   0.02297   0.00329
   D14        3.13249   0.00031   0.01044  -0.00214   0.00835   3.14084
   D15        3.13469   0.00033   0.01041  -0.00086   0.00947  -3.13902
   D16        0.00368   0.00010   0.00814  -0.01331  -0.00515  -0.00147
   D17        0.04671  -0.00122  -0.03602  -0.01452  -0.05132  -0.00461
   D18        3.07497   0.00123   0.05519   0.01907   0.07531  -3.13291
   D19       -3.10546  -0.00098  -0.03378  -0.00205  -0.03671   3.14102
   D20       -0.07719   0.00147   0.05744   0.03153   0.08991   0.01272
   D21        3.10398   0.00102   0.03192   0.00397   0.03655   3.14052
   D22       -0.04920   0.00126   0.03825   0.01420   0.05314   0.00394
   D23        0.07694  -0.00149  -0.06051  -0.03052  -0.09138  -0.01444
   D24       -3.07624  -0.00125  -0.05417  -0.02029  -0.07479   3.13216
   D25       -1.57079  -0.00424   0.00000   0.00000   0.00000  -1.57079
   D26        1.40732  -0.00002   0.15319   0.01269   0.16353   1.57084
   D27        1.45382  -0.00161   0.09628   0.03448   0.13060   1.58442
   D28       -1.85125   0.00261   0.24947   0.04716   0.29412  -1.55713
   D29        0.02489  -0.00062  -0.01741  -0.00961  -0.02683  -0.00195
   D30       -3.12704  -0.00041  -0.01419  -0.00283  -0.01692   3.13922
   D31       -3.12832  -0.00038  -0.01102   0.00062  -0.01020  -3.13852
   D32        0.00294  -0.00017  -0.00779   0.00740  -0.00029   0.00264
   D33       -0.10087   0.00202   0.07061   0.02805   0.10100   0.00013
   D34        3.07313   0.00182   0.08128  -0.01489   0.06873  -3.14133
   D35       -3.07530  -0.00206  -0.07847   0.01460  -0.06621  -3.14151
   D36        0.09870  -0.00226  -0.06780  -0.02834  -0.09848   0.00022
   D37       -0.00007   0.00004   0.00002  -0.00075  -0.00073  -0.00080
   D38       -3.13549  -0.00025   0.00407  -0.01313  -0.00906   3.13863
   D39        3.13598   0.00021  -0.00316   0.01031   0.00714  -3.14006
   D40        0.00056  -0.00009   0.00089  -0.00208  -0.00119  -0.00063
         Item               Value     Threshold  Converged?
 Maximum Force            0.003060     0.000450     NO 
 RMS     Force            0.000588     0.000300     NO 
 Maximum Displacement     0.375098     0.001800     NO 
 RMS     Displacement     0.071746     0.001200     NO 
 Predicted change in Energy=-9.033571D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:09:40 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        0.309637   -1.403063    0.105751
      2          6           0       -0.967015   -0.838755   -0.156648
      3          6           0       -1.175133    0.547723   -0.069319
      4          6           0       -0.114295    1.420997    0.279475
      5          6           0        1.159822    0.865760    0.543938
      6          1           0       -1.805348   -1.492165   -0.431164
      7          1           0       -2.170693    0.962312   -0.277246
      8          1           0        1.994346    1.526729    0.814761
      9          6           0       -0.351811    2.921254    0.382728
     10          6           0       -0.208858    3.767942   -0.641860
     11          1           0        0.094175    3.428006   -1.639995
     12          1           0       -0.657863    3.296102    1.373153
     13          1           0       -0.388804    4.844150   -0.529387
     14          6           0        0.581462   -2.875433    0.027699
     15          1           0        1.618202   -3.159425    0.263416
     16          6           0       -0.299301   -3.837452   -0.295442
     17          1           0       -1.345451   -3.623046   -0.542132
     18          1           0       -0.002427   -4.892175   -0.327971
     19          6           0        1.366580   -0.522280    0.456945
     20          1           0        2.362776   -0.937179    0.663298
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420260   0.000000
     3  C    2.457796   1.404729   0.000000
     4  C    2.860982   2.454347   1.417619   0.000000
     5  C    2.462190   2.814183   2.435004   1.414780   0.000000
     6  H    2.183891   1.097773   2.165467   3.442555   3.911888
     7  H    3.448728   2.169615   1.098297   2.179244   3.431617
     8  H    3.453204   3.912648   3.433023   2.178090   1.098479
     9  C    4.383372   3.847996   2.552617   1.522447   2.556575
    10  C    5.250434   4.693815   3.410469   2.523083   3.420828
    11  H    5.141331   4.640226   3.517698   2.784943   3.531327
    12  H    4.962310   4.419606   3.146725   2.237770   3.146131
    13  H    6.318140   5.724393   4.391954   3.528113   4.402029
    14  C    1.499284   2.565116   3.848771   4.359677   3.820670
    15  H    2.195907   3.499330   4.653642   4.897150   4.060901
    16  C    2.541261   3.075270   4.477496   5.293018   4.995377
    17  H    2.843834   2.836210   4.200938   5.256725   5.254076
    18  H    3.529787   4.170131   5.570874   6.343315   5.938422
    19  C    1.419945   2.433582   2.807520   2.449656   1.406049
    20  H    2.177908   3.430672   3.906208   3.441540   2.170699
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.486288   0.000000
     8  H    5.010362   4.342649   0.000000
     9  C    4.717357   2.753425   2.763296   0.000000
    10  C    5.501082   3.442862   3.463941   1.336824   0.000000
    11  H    5.410873   3.614742   3.640238   2.132395   1.097114
    12  H    5.244024   3.234045   3.236773   1.102325   2.117668
    13  H    6.493469   4.278711   4.300166   2.128580   1.096929
    14  C    2.796578   4.732402   4.689854   5.882059   6.723641
    15  H    3.870774   5.624656   4.733445   6.392952   7.221225
    16  C    2.790514   5.151715   5.938669   6.792847   7.613816
    17  H    2.182767   4.666551   6.286142   6.683603   7.478536
    18  H    3.849836   6.243314   6.818743   7.853460   8.668262
    19  C    3.433736   3.905810   2.172685   3.849195   4.700573
    20  H    4.345010   5.004501   2.495902   4.726014   5.518596
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.108379   0.000000
    13  H    1.863379   2.467489   0.000000
    14  C    6.538501   6.436926   7.800238   0.000000
    15  H    7.024235   6.934394   8.289380   1.100475   0.000000
    16  C    7.399292   7.334873   8.685214   1.343742   2.109232
    17  H    7.279778   7.212191   8.521076   2.143975   3.105977
    18  H    8.423547   8.388760   9.746070   2.129478   2.445117
    19  C    4.649832   4.417902   5.731736   2.517536   2.656181
    20  H    5.431994   5.248698   6.512869   2.708116   2.377535
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096019   0.000000
    18  H    1.096190   1.860179   0.000000
    19  C    3.785711   4.238870   4.646101   0.000000
    20  H    4.051841   4.734753   4.713681   1.098694   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.36D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.418697    0.227899    0.000994
      2          6           0        0.792940   -1.043298    0.099105
      3          6           0       -0.602404   -1.153740    0.217762
      4          6           0       -1.423410    0.001748    0.238702
      5          6           0       -0.806845    1.271519    0.143130
      6          1           0        1.405086   -1.954410    0.083002
      7          1           0       -1.064931   -2.147160    0.291537
      8          1           0       -1.426716    2.178289    0.156633
      9          6           0       -2.933896   -0.127091    0.378967
     10          6           0       -3.769079   -0.239846   -0.658749
     11          1           0       -3.411276   -0.246818   -1.695854
     12          1           0       -3.326692   -0.123568    1.408929
     13          1           0       -4.853225   -0.330600   -0.518592
     14          6           0        2.902940    0.398019   -0.125232
     15          1           0        3.236971    1.444801   -0.186180
     16          6           0        3.821385   -0.581793   -0.170754
     17          1           0        3.556427   -1.643918   -0.116493
     18          1           0        4.889578   -0.355442   -0.267509
     19          6           0        0.589991    1.380680    0.025206
     20          1           0        1.052865    2.374250   -0.050254
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3057725      0.6854441      0.6120754
 Leave Link  202 at Mon Sep  1 17:09:40 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.5586625163 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=   20 SFac= 1.00D+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 17:09:40 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:09:40 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:09:41 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999880    0.015424   -0.000944    0.000561 Ang=   1.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.199142531390    
 Leave Link  401 at Mon Sep  1 17:09:41 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.289686439236    
 DIIS: error= 6.22D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.289686439236     IErMin= 1 ErrMin= 6.22D-03
 ErrMax= 6.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-03 BMatP= 2.72D-03
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.22D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 GapD=    0.513 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.66D-03 MaxDP=4.99D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.299370043134     Delta-E=       -0.009683603898 Rises=F Damp=F
 DIIS: error= 9.71D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299370043134     IErMin= 2 ErrMin= 9.71D-04
 ErrMax= 9.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 2.72D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.71D-03
 Coeff-Com: -0.121D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.120D+00 0.112D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.83D-04 MaxDP=7.56D-03 DE=-9.68D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.299537970046     Delta-E=       -0.000167926912 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299537970046     IErMin= 3 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 3.98D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
 Coeff-Com: -0.259D-01 0.217D+00 0.809D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.259D-01 0.217D+00 0.809D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=5.57D-05 MaxDP=8.50D-04 DE=-1.68D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.299537447263     Delta-E=        0.000000522783 Rises=F Damp=F
 DIIS: error= 2.64D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -382.299537970046     IErMin= 3 ErrMin= 2.12D-04
 ErrMax= 2.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 1.46D-06
 IDIUse=3 WtCom= 3.81D-01 WtEn= 6.19D-01
 Coeff-Com: -0.213D-02 0.411D-02 0.548D+00 0.450D+00
 Coeff-En:   0.000D+00 0.000D+00 0.547D+00 0.453D+00
 Coeff:     -0.810D-03 0.157D-02 0.548D+00 0.452D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.29D-05 MaxDP=6.35D-04 DE= 5.23D-07 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.299540137004     Delta-E=       -0.000002689740 Rises=F Damp=F
 DIIS: error= 3.46D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299540137004     IErMin= 5 ErrMin= 3.46D-05
 ErrMax= 3.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 1.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D-03-0.153D-01 0.186D+00 0.209D+00 0.619D+00
 Coeff:      0.982D-03-0.153D-01 0.186D+00 0.209D+00 0.619D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=6.53D-06 MaxDP=1.42D-04 DE=-2.69D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.299537219348     Delta-E=        0.000002917656 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299537219348     IErMin= 1 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=6.53D-06 MaxDP=1.42D-04 DE= 2.92D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299537201615     Delta-E=        0.000000017733 Rises=F Damp=F
 DIIS: error= 2.33D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.299537219348     IErMin= 1 ErrMin= 1.26D-05
 ErrMax= 2.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.615D+00 0.385D+00
 Coeff:      0.615D+00 0.385D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.33D-06 MaxDP=7.95D-05 DE= 1.77D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299537233083     Delta-E=       -0.000000031468 Rises=F Damp=F
 DIIS: error= 3.05D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299537233083     IErMin= 3 ErrMin= 3.05D-06
 ErrMax= 3.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D+00 0.170D+00 0.589D+00
 Coeff:      0.241D+00 0.170D+00 0.589D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=5.65D-07 MaxDP=1.35D-05 DE=-3.15D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.299537233329     Delta-E=       -0.000000000247 Rises=F Damp=F
 DIIS: error= 1.90D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299537233329     IErMin= 4 ErrMin= 1.90D-06
 ErrMax= 1.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 3.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-01 0.305D-02 0.388D+00 0.619D+00
 Coeff:     -0.105D-01 0.305D-02 0.388D+00 0.619D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=2.34D-07 MaxDP=4.40D-06 DE=-2.47D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.299537233478     Delta-E=       -0.000000000148 Rises=F Damp=F
 DIIS: error= 2.87D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299537233478     IErMin= 5 ErrMin= 2.87D-07
 ErrMax= 2.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 1.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-01-0.251D-02 0.184D+00 0.312D+00 0.517D+00
 Coeff:     -0.103D-01-0.251D-02 0.184D+00 0.312D+00 0.517D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=4.51D-08 MaxDP=9.04D-07 DE=-1.48D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.299537233482     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 5.93D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299537233482     IErMin= 6 ErrMin= 5.93D-08
 ErrMax= 5.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-13 BMatP= 2.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.395D-02-0.203D-02 0.423D-01 0.744D-01 0.246D+00 0.643D+00
 Coeff:     -0.395D-02-0.203D-02 0.423D-01 0.744D-01 0.246D+00 0.643D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=1.93D-07 DE=-4.21D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.299537233482     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.299537233482     IErMin= 7 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-14 BMatP= 2.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.783D-03-0.703D-03 0.257D-02 0.544D-02 0.669D-01 0.286D+00
 Coeff-Com:  0.640D+00
 Coeff:     -0.783D-03-0.703D-03 0.257D-02 0.544D-02 0.669D-01 0.286D+00
 Coeff:      0.640D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.69D-09 MaxDP=5.41D-08 DE= 1.14D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299537233     A.U. after   12 cycles
            NFock= 12  Conv=0.37D-08     -V/T= 2.0171
 KE= 3.758567202022D+02 PE=-1.775801896891D+03 EE= 5.720869769388D+02
 Leave Link  502 at Mon Sep  1 17:09:53 2014, MaxMem=   131072000 cpu:        11.5
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:09:53 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 17:09:53 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:09:56 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.57653156D-02 4.23191883D-03 1.29490622D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000092667   -0.000519546    0.000101741
      2        6          -0.000608502    0.000424233   -0.000071987
      3        6           0.000394995   -0.001213779   -0.000180179
      4        6          -0.001799341    0.001608552    0.000616390
      5        6           0.000778433   -0.001010941   -0.000064208
      6        1           0.000055792    0.000072401    0.000004880
      7        1          -0.000060011    0.000155888    0.000063053
      8        1          -0.000069456   -0.000063278    0.000124416
      9        6           0.000929959   -0.001946896   -0.000543859
     10        6          -0.000146810    0.001422809   -0.000331224
     11        1          -0.000018633   -0.000037580    0.000182268
     12        1          -0.000031083    0.000347413    0.000100894
     13        1          -0.000051893    0.000090188   -0.000050367
     14        6           0.000082903    0.000109977   -0.000139942
     15        1          -0.000018500   -0.000002571    0.000021217
     16        6          -0.000015195    0.000029645   -0.000099841
     17        1           0.000003186   -0.000014859    0.000022187
     18        1          -0.000009538   -0.000006354    0.000095137
     19        6           0.000497685    0.000565160    0.000165906
     20        1          -0.000006657   -0.000010460   -0.000016479
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001946896 RMS     0.000553021
 Leave Link  716 at Mon Sep  1 17:09:56 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001385607 RMS     0.000297794
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point     4 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29914D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3
 DE= -9.94D-04 DEPred=-9.03D-04 R= 1.10D+00
 TightC=F SS=  1.41D+00  RLast= 4.46D-01 DXNew= 2.4000D+00 1.3374D+00
 Trust test= 1.10D+00 RLast= 4.46D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00742   0.00995   0.01532   0.01823   0.01866
     Eigenvalues ---    0.01884   0.01920   0.01933   0.01956   0.01980
     Eigenvalues ---    0.02118   0.02425   0.02819   0.02935   0.03664
     Eigenvalues ---    0.04307   0.13909   0.15684   0.15908   0.15995
     Eigenvalues ---    0.16000   0.16000   0.16005   0.16008   0.16028
     Eigenvalues ---    0.16108   0.17795   0.21987   0.22062   0.22965
     Eigenvalues ---    0.23832   0.24518   0.24993   0.32546   0.33115
     Eigenvalues ---    0.33639   0.33730   0.33829   0.33867   0.33953
     Eigenvalues ---    0.34102   0.34105   0.34126   0.34195   0.34337
     Eigenvalues ---    0.39332   0.39627   0.42180   0.42855   0.43548
     Eigenvalues ---    0.46110   0.55949   0.563801000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-1.55684618D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  9.94D-04 SmlDif=  1.00D-05
 RMS Error=  0.6083102841D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.97757    0.02243
 Iteration  1 RMS(Cart)=  0.00387225 RMS(Int)=  0.00002045
 Iteration  2 RMS(Cart)=  0.00001134 RMS(Int)=  0.00001922
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001922
 Iteration  1 RMS(Cart)=  0.00000240 RMS(Int)=  0.00000126
 Iteration  2 RMS(Cart)=  0.00000132 RMS(Int)=  0.00000140
 Iteration  3 RMS(Cart)=  0.00000073 RMS(Int)=  0.00000158
 ITry= 1 IFail=0 DXMaxC= 2.27D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68390   0.00050   0.00002   0.00095   0.00098   2.68488
    R2        2.83324  -0.00010  -0.00002  -0.00035  -0.00037   2.83287
    R3        2.68331   0.00034  -0.00001   0.00080   0.00080   2.68410
    R4        2.65455  -0.00027  -0.00003  -0.00044  -0.00046   2.65409
    R5        2.07449  -0.00009   0.00000  -0.00022  -0.00023   2.07426
    R6        2.67891   0.00036   0.00004   0.00075   0.00079   2.67970
    R7        2.07548   0.00010   0.00001   0.00024   0.00025   2.07574
    R8        2.67355   0.00111   0.00007   0.00258   0.00264   2.67619
    R9        2.87701  -0.00027   0.00007  -0.00129  -0.00122   2.87579
   R10        2.07582  -0.00006  -0.00001  -0.00020  -0.00021   2.07562
   R11        2.65705  -0.00036   0.00001  -0.00077  -0.00076   2.65628
   R12        2.52623   0.00107   0.00004   0.00183   0.00188   2.52811
   R13        2.08309   0.00022   0.00004   0.00062   0.00066   2.08375
   R14        2.07324  -0.00016   0.00000  -0.00039  -0.00039   2.07285
   R15        2.07290   0.00009   0.00001   0.00028   0.00028   2.07318
   R16        2.07960  -0.00001   0.00000  -0.00004  -0.00005   2.07955
   R17        2.53930   0.00000   0.00000   0.00006   0.00006   2.53937
   R18        2.07118  -0.00001   0.00000  -0.00004  -0.00004   2.07113
   R19        2.07150   0.00000   0.00000   0.00001   0.00001   2.07151
   R20        2.07623  -0.00001   0.00000  -0.00001  -0.00001   2.07622
    A1        2.14545   0.00006   0.00002   0.00043   0.00044   2.14589
    A2        2.05819  -0.00002  -0.00004  -0.00031  -0.00035   2.05784
    A3        2.07954  -0.00005   0.00002  -0.00011  -0.00009   2.07945
    A4        2.11047   0.00004   0.00003   0.00007   0.00010   2.11057
    A5        2.08996   0.00000   0.00002   0.00020   0.00022   2.09019
    A6        2.08276  -0.00005  -0.00005  -0.00027  -0.00032   2.08243
    A7        2.10882   0.00029   0.00007   0.00139   0.00145   2.11027
    A8        2.08875  -0.00001  -0.00006   0.00017   0.00012   2.08887
    A9        2.08561  -0.00028  -0.00002  -0.00156  -0.00157   2.08404
   A10        2.06935  -0.00056  -0.00017  -0.00237  -0.00250   2.06685
   A11        2.10247   0.00088  -0.00008   0.00298   0.00296   2.10543
   A12        2.11129  -0.00032   0.00013  -0.00062  -0.00044   2.11085
   A13        2.08761  -0.00015  -0.00006  -0.00050  -0.00055   2.08707
   A14        2.10400   0.00034   0.00011   0.00152   0.00163   2.10562
   A15        2.09156  -0.00019  -0.00006  -0.00102  -0.00107   2.09049
   A16        2.15972   0.00139   0.00002   0.00785   0.00796   2.16768
   A17        2.02567  -0.00039   0.00020  -0.00246  -0.00217   2.02350
   A18        2.09780  -0.00099  -0.00048  -0.00539  -0.00579   2.09201
   A19        2.13008  -0.00017   0.00006  -0.00038  -0.00031   2.12977
   A20        2.12382   0.00014  -0.00005   0.00039   0.00034   2.12417
   A21        2.02928   0.00003  -0.00002  -0.00001  -0.00003   2.02925
   A22        1.99663   0.00000   0.00001   0.00004   0.00004   1.99668
   A23        2.21025   0.00001  -0.00002  -0.00004  -0.00006   2.21019
   A24        2.07630  -0.00001   0.00001   0.00001   0.00002   2.07632
   A25        2.14089   0.00003   0.00000   0.00014   0.00014   2.14103
   A26        2.11585  -0.00003   0.00000  -0.00014  -0.00014   2.11571
   A27        2.02644   0.00000   0.00000   0.00000   0.00000   2.02644
   A28        2.11553  -0.00010  -0.00002  -0.00030  -0.00032   2.11521
   A29        2.07959   0.00003   0.00002   0.00004   0.00006   2.07965
   A30        2.08806   0.00006   0.00000   0.00025   0.00026   2.08832
    D1        3.14007   0.00003   0.00007   0.00185   0.00192  -3.14119
    D2       -0.00080   0.00001  -0.00023   0.00104   0.00081   0.00001
    D3       -0.00118   0.00002  -0.00011   0.00133   0.00122   0.00004
    D4        3.14113   0.00000  -0.00041   0.00052   0.00011   3.14124
    D5       -3.13642   0.00002  -0.00008   0.00228   0.00220  -3.13422
    D6        0.00741  -0.00004  -0.00025  -0.00080  -0.00105   0.00636
    D7        0.00482   0.00003   0.00009   0.00281   0.00291   0.00773
    D8       -3.13453  -0.00003  -0.00007  -0.00027  -0.00034  -3.13487
    D9        0.00051  -0.00001   0.00006  -0.00082  -0.00075  -0.00024
   D10       -3.14066  -0.00001   0.00028  -0.00076  -0.00048  -3.14114
   D11       -3.14075  -0.00002  -0.00011  -0.00132  -0.00143   3.14101
   D12        0.00127  -0.00002   0.00011  -0.00127  -0.00115   0.00011
   D13        0.00329  -0.00002  -0.00052  -0.00016  -0.00067   0.00262
   D14        3.14084   0.00000  -0.00019   0.00035   0.00016   3.14100
   D15       -3.13902   0.00001  -0.00021   0.00065   0.00044  -3.13858
   D16       -0.00147   0.00002   0.00012   0.00115   0.00127  -0.00020
   D17       -0.00461   0.00000   0.00115  -0.00152  -0.00036  -0.00498
   D18       -3.13291  -0.00006  -0.00169  -0.00021  -0.00191  -3.13482
   D19        3.14102  -0.00001   0.00082  -0.00203  -0.00119   3.13982
   D20        0.01272  -0.00007  -0.00202  -0.00072  -0.00274   0.00998
   D21        3.14052   0.00005  -0.00082   0.00357   0.00275  -3.13991
   D22        0.00394   0.00001  -0.00119   0.00203   0.00083   0.00477
   D23       -0.01444   0.00012   0.00205   0.00228   0.00433  -0.01011
   D24        3.13216   0.00008   0.00168   0.00074   0.00241   3.13457
   D25       -1.57079   0.00009   0.00000   0.00000  -0.00001  -1.57080
   D26        1.57084   0.00005  -0.00367   0.00464   0.00099   1.57183
   D27        1.58442   0.00003  -0.00293   0.00136  -0.00158   1.58284
   D28       -1.55713   0.00000  -0.00660   0.00599  -0.00058  -1.55771
   D29       -0.00195  -0.00001   0.00060  -0.00087  -0.00027  -0.00222
   D30        3.13922  -0.00001   0.00038  -0.00093  -0.00055   3.13867
   D31       -3.13852  -0.00005   0.00023  -0.00242  -0.00220  -3.14072
   D32        0.00264  -0.00005   0.00001  -0.00248  -0.00247   0.00017
   D33        0.00013  -0.00004  -0.00227   0.00268   0.00040   0.00052
   D34       -3.14133  -0.00006  -0.00154   0.00044  -0.00112   3.14074
   D35       -3.14151   0.00000   0.00149  -0.00214  -0.00063   3.14104
   D36        0.00022  -0.00003   0.00221  -0.00438  -0.00215  -0.00193
   D37       -0.00080   0.00001   0.00002   0.00105   0.00107   0.00026
   D38        3.13863   0.00012   0.00020   0.00468   0.00488  -3.13968
   D39       -3.14006  -0.00005  -0.00016  -0.00216  -0.00232   3.14081
   D40       -0.00063   0.00005   0.00003   0.00147   0.00150   0.00086
         Item               Value     Threshold  Converged?
 Maximum Force            0.001386     0.000450     NO 
 RMS     Force            0.000299     0.000300     YES
 Maximum Displacement     0.022671     0.001800     NO 
 RMS     Displacement     0.003867     0.001200     NO 
 Predicted change in Energy=-1.665350D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:09:56 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        0.309369   -1.405030    0.106041
      2          6           0       -0.967957   -0.840650   -0.155736
      3          6           0       -1.175978    0.545663   -0.069496
      4          6           0       -0.115979    1.421057    0.278226
      5          6           0        1.158807    0.864043    0.543216
      6          1           0       -1.806404   -1.493870   -0.429875
      7          1           0       -2.171854    0.960203   -0.276716
      8          1           0        1.993042    1.524459    0.815826
      9          6           0       -0.350533    2.921332    0.378409
     10          6           0       -0.207815    3.774518   -0.642110
     11          1           0        0.094489    3.440003   -1.642067
     12          1           0       -0.655642    3.296684    1.369322
     13          1           0       -0.388667    4.850124   -0.524006
     14          6           0        0.582178   -2.876961    0.026884
     15          1           0        1.618577   -3.160653    0.264347
     16          6           0       -0.298321   -3.839437   -0.295747
     17          1           0       -1.344676   -3.625679   -0.542037
     18          1           0       -0.001737   -4.894351   -0.324765
     19          6           0        1.366355   -0.523517    0.456980
     20          1           0        2.362747   -0.937938    0.663302
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420779   0.000000
     3  C    2.458103   1.404483   0.000000
     4  C    2.863099   2.455505   1.418035   0.000000
     5  C    2.461983   2.813830   2.434749   1.416179   0.000000
     6  H    2.184398   1.097653   2.164949   3.443217   3.911411
     7  H    3.449246   2.169580   1.098432   2.178754   3.431449
     8  H    3.452602   3.912185   3.432860   2.178916   1.098369
     9  C    4.384868   3.849549   2.554561   1.521801   2.556894
    10  C    5.258796   4.702569   3.419171   2.528682   3.426882
    11  H    5.155231   4.654242   3.530477   2.794274   3.541724
    12  H    4.963189   4.420507   3.147867   2.236003   3.145222
    13  H    6.325439   5.732025   4.399412   3.532201   4.407095
    14  C    1.499090   2.565703   3.848994   4.361600   3.820237
    15  H    2.195746   3.499863   4.653791   4.899076   4.060460
    16  C    2.541073   3.075831   4.477786   5.294854   4.994978
    17  H    2.843791   2.836817   4.201410   5.258523   5.253837
    18  H    3.529552   4.170688   5.571154   6.345157   5.937959
    19  C    1.420367   2.434133   2.807807   2.451659   1.405644
    20  H    2.178320   3.431309   3.906487   3.443432   2.170490
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485857   0.000000
     8  H    5.009778   4.342625   0.000000
     9  C    4.718780   2.755435   2.763138   0.000000
    10  C    5.509668   3.451280   3.468734   1.337817   0.000000
    11  H    5.424565   3.626279   3.648980   2.132929   1.096906
    12  H    5.245071   3.235349   3.234605   1.102674   2.115356
    13  H    6.501162   4.286303   4.304387   2.129800   1.097080
    14  C    2.797659   4.732937   4.688866   5.883343   6.731554
    15  H    3.871770   5.625084   4.732297   6.393821   7.228691
    16  C    2.791771   5.152381   5.937787   6.794498   7.622366
    17  H    2.184121   4.667433   6.285545   6.685723   7.487682
    18  H    3.851122   6.243999   6.817713   7.854999   8.677123
    19  C    3.434311   3.906233   2.171570   3.849787   4.707347
    20  H    4.345793   5.004916   2.494663   4.726205   5.524412
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106718   0.000000
    13  H    1.863315   2.463563   0.000000
    14  C    6.551891   6.438030   7.807296   0.000000
    15  H    7.037466   6.934714   8.295968   1.100450   0.000000
    16  C    7.413307   7.336508   8.693028   1.343775   2.109253
    17  H    7.294184   7.214373   8.529567   2.144066   3.106021
    18  H    8.438365   8.389910   9.754189   2.129431   2.445031
    19  C    4.661881   4.417554   5.737461   2.517660   2.656164
    20  H    5.442985   5.247968   6.517795   2.708369   2.377692
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095997   0.000000
    18  H    1.096197   1.860167   0.000000
    19  C    3.785903   4.239237   4.646180   0.000000
    20  H    4.052130   4.735164   4.713838   1.098686   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 7.46D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.420258    0.227762    0.001377
      2          6           0        0.794353   -1.043900    0.100021
      3          6           0       -0.600781   -1.154523    0.218073
      4          6           0       -1.423864   -0.000001    0.238920
      5          6           0       -0.805451    1.270476    0.143951
      6          1           0        1.406241   -1.955037    0.083743
      7          1           0       -1.063312   -2.148048    0.292411
      8          1           0       -1.424730    2.177480    0.159826
      9          6           0       -2.934171   -0.126827    0.375906
     10          6           0       -3.776251   -0.237916   -0.657687
     11          1           0       -3.424271   -0.245478   -1.696559
     12          1           0       -3.327051   -0.122603    1.406206
     13          1           0       -4.859813   -0.327967   -0.511504
     14          6           0        2.904080    0.398493   -0.126668
     15          1           0        3.237831    1.445456   -0.185576
     16          6           0        3.822916   -0.580983   -0.172471
     17          1           0        3.558549   -1.643225   -0.118061
     18          1           0        4.891254   -0.353957   -0.266075
     19          6           0        0.590905    1.380588    0.026056
     20          1           0        1.053344    2.374361   -0.049291
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3077739      0.6844234      0.6112481
 Leave Link  202 at Mon Sep  1 17:09:56 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.4005889237 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=   20 SFac= 1.00D+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 17:09:57 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:09:57 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:09:57 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000223   -0.000128    0.000022 Ang=  -0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.199139345836    
 Leave Link  401 at Mon Sep  1 17:09:58 2014, MaxMem=   131072000 cpu:         0.6
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.299542512212    
 DIIS: error= 2.71D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299542512212     IErMin= 1 ErrMin= 2.71D-04
 ErrMax= 2.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 6.17D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 RMSDP=9.82D-05 MaxDP=1.46D-03              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.299556991068     Delta-E=       -0.000014478856 Rises=F Damp=F
 DIIS: error= 2.09D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299556991068     IErMin= 2 ErrMin= 2.09D-05
 ErrMax= 2.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 6.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.738D-01 0.107D+01
 Coeff:     -0.738D-01 0.107D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=2.28D-04 DE=-1.45D-05 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.299557051376     Delta-E=       -0.000000060308 Rises=F Damp=F
 DIIS: error= 3.30D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299557051376     IErMin= 2 ErrMin= 2.09D-05
 ErrMax= 3.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-08 BMatP= 8.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-01 0.618D+00 0.431D+00
 Coeff:     -0.490D-01 0.618D+00 0.431D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.99D-06 MaxDP=1.67D-04 DE=-6.03D-08 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   4  Pass 1  IDiag  1:
 E= -382.299554257143     Delta-E=        0.000002794234 Rises=F Damp=F
 DIIS: error= 5.03D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299554257143     IErMin= 1 ErrMin= 5.03D-06
 ErrMax= 5.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.99D-06 MaxDP=1.67D-04 DE= 2.79D-06 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299554256545     Delta-E=        0.000000000597 Rises=F Damp=F
 DIIS: error= 6.30D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.299554257143     IErMin= 1 ErrMin= 5.03D-06
 ErrMax= 6.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 1.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.565D+00 0.435D+00
 Coeff:      0.565D+00 0.435D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=3.13D-05 DE= 5.97D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299554260297     Delta-E=       -0.000000003752 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299554260297     IErMin= 3 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-01 0.183D+00 0.787D+00
 Coeff:      0.296D-01 0.183D+00 0.787D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.31D-07 MaxDP=7.18D-06 DE=-3.75D-09 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299554260437     Delta-E=       -0.000000000140 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299554260437     IErMin= 4 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 1.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-01 0.917D-01 0.504D+00 0.421D+00
 Coeff:     -0.171D-01 0.917D-01 0.504D+00 0.421D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=3.31D-06 DE=-1.40D-10 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299554260498     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 9.90D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299554260498     IErMin= 5 ErrMin= 9.90D-08
 ErrMax= 9.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-13 BMatP= 4.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.875D-02 0.295D-01 0.164D+00 0.176D+00 0.640D+00
 Coeff:     -0.875D-02 0.295D-01 0.164D+00 0.176D+00 0.640D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=4.17D-07 DE=-6.08D-11 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.299554260495     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 3.91D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.299554260498     IErMin= 6 ErrMin= 3.91D-08
 ErrMax= 3.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 6.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-02 0.682D-02 0.356D-01 0.508D-01 0.334D+00 0.576D+00
 Coeff:     -0.270D-02 0.682D-02 0.356D-01 0.508D-01 0.334D+00 0.576D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=9.01D-09 MaxDP=1.78D-07 DE= 2.73D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299554260     A.U. after    9 cycles
            NFock=  9  Conv=0.90D-08     -V/T= 2.0172
 KE= 3.758515917992D+02 PE=-1.775481798124D+03 EE= 5.719300631409D+02
 Leave Link  502 at Mon Sep  1 17:10:07 2014, MaxMem=   131072000 cpu:         9.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:10:07 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 17:10:07 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:10:10 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.48700810D-02 4.43210419D-03 1.41472309D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000051926   -0.000068260   -0.000112977
      2        6           0.000041985    0.000102285    0.000014737
      3        6           0.000219529   -0.000183313   -0.000042028
      4        6          -0.000493897    0.000255128   -0.000031822
      5        6           0.000038234   -0.000150361    0.000007129
      6        1          -0.000001028   -0.000012111    0.000006016
      7        1          -0.000027660    0.000022811   -0.000014516
      8        1           0.000023554    0.000078522    0.000004389
      9        6           0.000491559   -0.000175169   -0.000245491
     10        6          -0.000192867   -0.000070099    0.000204842
     11        1           0.000026661   -0.000054768   -0.000042648
     12        1          -0.000048031    0.000105970    0.000053464
     13        1           0.000030253   -0.000094812    0.000088778
     14        6          -0.000062343    0.000031626    0.000104885
     15        1           0.000014190   -0.000001933   -0.000046078
     16        6          -0.000019383   -0.000020337    0.000099371
     17        1           0.000002481    0.000009069   -0.000033377
     18        1           0.000020332    0.000007932   -0.000061125
     19        6          -0.000000499    0.000213616    0.000047780
     20        1          -0.000011142    0.000004205   -0.000001328
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000493897 RMS     0.000128933
 Leave Link  716 at Mon Sep  1 17:10:10 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000344759 RMS     0.000082463
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point     4 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .82184D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4
 DE= -1.70D-05 DEPred=-1.67D-05 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 1.64D-02 DXNew= 2.4000D+00 4.9185D-02
 Trust test= 1.02D+00 RLast= 1.64D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00745   0.00990   0.01534   0.01826   0.01882
     Eigenvalues ---    0.01902   0.01928   0.01932   0.01965   0.01985
     Eigenvalues ---    0.02116   0.02425   0.02827   0.02949   0.03784
     Eigenvalues ---    0.04311   0.13713   0.15218   0.15918   0.15979
     Eigenvalues ---    0.16000   0.16000   0.16005   0.16007   0.16086
     Eigenvalues ---    0.16113   0.17553   0.21365   0.22014   0.22262
     Eigenvalues ---    0.23255   0.24038   0.24991   0.32453   0.32961
     Eigenvalues ---    0.33639   0.33705   0.33828   0.33858   0.33956
     Eigenvalues ---    0.34102   0.34120   0.34140   0.34177   0.34461
     Eigenvalues ---    0.39439   0.39599   0.42178   0.43150   0.44020
     Eigenvalues ---    0.45653   0.56378   0.592661000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-1.19819219D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  9.94D-04 SmlDif=  1.00D-05
 RMS Error=  0.1793067031D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.02662   -0.02260   -0.00401
 Iteration  1 RMS(Cart)=  0.00185810 RMS(Int)=  0.00000375
 Iteration  2 RMS(Cart)=  0.00000257 RMS(Int)=  0.00000348
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000348
 Iteration  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 7.97D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68488  -0.00007   0.00002  -0.00009  -0.00007   2.68481
    R2        2.83287  -0.00004  -0.00001  -0.00014  -0.00014   2.83272
    R3        2.68410   0.00006   0.00002   0.00021   0.00023   2.68433
    R4        2.65409  -0.00011  -0.00001  -0.00029  -0.00030   2.65379
    R5        2.07426   0.00001  -0.00001   0.00001   0.00000   2.07427
    R6        2.67970  -0.00008   0.00001  -0.00013  -0.00011   2.67959
    R7        2.07574   0.00004   0.00001   0.00013   0.00013   2.07587
    R8        2.67619  -0.00001   0.00006   0.00012   0.00018   2.67637
    R9        2.87579  -0.00033  -0.00004  -0.00105  -0.00109   2.87470
   R10        2.07562   0.00007   0.00000   0.00019   0.00019   2.07580
   R11        2.65628  -0.00017  -0.00002  -0.00042  -0.00044   2.65584
   R12        2.52811  -0.00034   0.00004  -0.00052  -0.00048   2.52763
   R13        2.08375   0.00010   0.00001   0.00033   0.00034   2.08409
   R14        2.07285   0.00006  -0.00001   0.00016   0.00015   2.07301
   R15        2.07318  -0.00009   0.00001  -0.00025  -0.00025   2.07294
   R16        2.07955   0.00000   0.00000   0.00001   0.00001   2.07956
   R17        2.53937   0.00000   0.00000  -0.00001   0.00000   2.53936
   R18        2.07113   0.00001   0.00000   0.00002   0.00002   2.07115
   R19        2.07151   0.00000   0.00000   0.00000   0.00000   2.07151
   R20        2.07622  -0.00001   0.00000  -0.00004  -0.00004   2.07618
    A1        2.14589  -0.00001   0.00001  -0.00003  -0.00002   2.14587
    A2        2.05784  -0.00003   0.00000  -0.00010  -0.00010   2.05774
    A3        2.07945   0.00003  -0.00001   0.00013   0.00012   2.07957
    A4        2.11057   0.00001   0.00000   0.00004   0.00003   2.11060
    A5        2.09019  -0.00001   0.00000  -0.00008  -0.00008   2.09011
    A6        2.08243   0.00001   0.00000   0.00004   0.00004   2.08248
    A7        2.11027   0.00002   0.00003   0.00014   0.00017   2.11043
    A8        2.08887   0.00000   0.00001   0.00004   0.00005   2.08892
    A9        2.08404  -0.00002  -0.00004  -0.00017  -0.00021   2.08383
   A10        2.06685  -0.00001  -0.00004  -0.00018  -0.00023   2.06662
   A11        2.10543   0.00034   0.00009   0.00164   0.00173   2.10716
   A12        2.11085  -0.00033  -0.00003  -0.00147  -0.00151   2.10934
   A13        2.08707  -0.00005   0.00000  -0.00041  -0.00041   2.08665
   A14        2.10562   0.00001   0.00002   0.00013   0.00016   2.10578
   A15        2.09049   0.00005  -0.00002   0.00028   0.00026   2.09075
   A16        2.16768   0.00005   0.00021   0.00054   0.00073   2.16841
   A17        2.02350   0.00006  -0.00009   0.00042   0.00031   2.02380
   A18        2.09201  -0.00011  -0.00007  -0.00096  -0.00104   2.09097
   A19        2.12977   0.00001  -0.00002  -0.00003  -0.00005   2.12972
   A20        2.12417  -0.00010   0.00002  -0.00059  -0.00057   2.12360
   A21        2.02925   0.00009   0.00000   0.00061   0.00062   2.02987
   A22        1.99668   0.00000   0.00000   0.00002   0.00002   1.99669
   A23        2.21019   0.00001   0.00000   0.00004   0.00004   2.21023
   A24        2.07632  -0.00001   0.00000  -0.00006  -0.00006   2.07626
   A25        2.14103   0.00000   0.00000  -0.00001  -0.00001   2.14102
   A26        2.11571   0.00000   0.00000  -0.00004  -0.00004   2.11567
   A27        2.02644   0.00001   0.00000   0.00005   0.00005   2.02650
   A28        2.11521   0.00000   0.00000  -0.00002  -0.00003   2.11519
   A29        2.07965   0.00000   0.00000   0.00000   0.00000   2.07965
   A30        2.08832   0.00000   0.00001   0.00002   0.00003   2.08835
    D1       -3.14119  -0.00001   0.00004  -0.00072  -0.00069   3.14131
    D2        0.00001  -0.00001   0.00006  -0.00047  -0.00040  -0.00039
    D3        0.00004   0.00000   0.00005   0.00021   0.00026   0.00030
    D4        3.14124   0.00000   0.00008   0.00047   0.00054  -3.14140
    D5       -3.13422  -0.00003   0.00007  -0.00217  -0.00210  -3.13632
    D6        0.00636   0.00001   0.00002  -0.00038  -0.00036   0.00600
    D7        0.00773  -0.00004   0.00006  -0.00311  -0.00305   0.00468
    D8       -3.13487   0.00000   0.00000  -0.00132  -0.00132  -3.13619
    D9       -0.00024   0.00001  -0.00003  -0.00006  -0.00009  -0.00034
   D10       -3.14114   0.00000  -0.00006  -0.00032  -0.00038  -3.14152
   D11        3.14101   0.00002  -0.00002   0.00083   0.00081  -3.14136
   D12        0.00011   0.00001  -0.00005   0.00058   0.00053   0.00064
   D13        0.00262  -0.00001   0.00007  -0.00052  -0.00045   0.00217
   D14        3.14100   0.00000   0.00004   0.00019   0.00023   3.14123
   D15       -3.13858  -0.00002   0.00005  -0.00078  -0.00073  -3.13931
   D16       -0.00020  -0.00001   0.00001  -0.00006  -0.00005  -0.00025
   D17       -0.00498   0.00002  -0.00022   0.00066   0.00045  -0.00453
   D18       -3.13482   0.00001   0.00025   0.00137   0.00163  -3.13319
   D19        3.13982   0.00001  -0.00018  -0.00005  -0.00023   3.13959
   D20        0.00998   0.00000   0.00029   0.00066   0.00095   0.01093
   D21       -3.13991  -0.00001   0.00022   0.00000   0.00022  -3.13969
   D22        0.00477  -0.00002   0.00024  -0.00052  -0.00028   0.00449
   D23       -0.01011   0.00000  -0.00025  -0.00069  -0.00094  -0.01105
   D24        3.13457  -0.00001  -0.00024  -0.00121  -0.00144   3.13313
   D25       -1.57080   0.00007   0.00000   0.00000   0.00000  -1.57080
   D26        1.57183   0.00003   0.00068  -0.00044   0.00024   1.57207
   D27        1.58284   0.00006   0.00048   0.00072   0.00120   1.58404
   D28       -1.55771   0.00001   0.00116   0.00027   0.00144  -1.55628
   D29       -0.00222   0.00001  -0.00011   0.00022   0.00011  -0.00211
   D30        3.13867   0.00001  -0.00008   0.00048   0.00040   3.13907
   D31       -3.14072   0.00000  -0.00010  -0.00029  -0.00039  -3.14111
   D32        0.00017   0.00000  -0.00007  -0.00003  -0.00010   0.00007
   D33        0.00052  -0.00003   0.00042  -0.00051  -0.00009   0.00043
   D34        3.14074   0.00001   0.00025   0.00081   0.00106  -3.14139
   D35        3.14104   0.00002  -0.00028  -0.00005  -0.00033   3.14071
   D36       -0.00193   0.00006  -0.00045   0.00127   0.00082  -0.00111
   D37        0.00026   0.00001   0.00003  -0.00022  -0.00019   0.00007
   D38       -3.13968  -0.00008   0.00009  -0.00257  -0.00248   3.14103
   D39        3.14081   0.00005  -0.00003   0.00164   0.00161  -3.14077
   D40        0.00086  -0.00003   0.00004  -0.00070  -0.00067   0.00019
         Item               Value     Threshold  Converged?
 Maximum Force            0.000345     0.000450     YES
 RMS     Force            0.000082     0.000300     YES
 Maximum Displacement     0.007968     0.001800     NO 
 RMS     Displacement     0.001858     0.001200     NO 
 Predicted change in Energy=-1.447310D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:10:10 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        0.309264   -1.405135    0.105232
      2          6           0       -0.968075   -0.841144   -0.157122
      3          6           0       -1.176384    0.545018   -0.071715
      4          6           0       -0.116965    1.420926    0.276237
      5          6           0        1.157938    0.864215    0.541802
      6          1           0       -1.806361   -1.494761   -0.430812
      7          1           0       -2.172400    0.959287   -0.279172
      8          1           0        1.991666    1.525266    0.814821
      9          6           0       -0.349993    2.920739    0.378129
     10          6           0       -0.207288    3.775482   -0.640756
     11          1           0        0.094265    3.442469   -1.641530
     12          1           0       -0.654088    3.295706    1.369702
     13          1           0       -0.386438    4.850922   -0.519790
     14          6           0        0.582108   -2.877071    0.027776
     15          1           0        1.619049   -3.160266    0.263479
     16          6           0       -0.298429   -3.840030   -0.293299
     17          1           0       -1.344957   -3.626686   -0.539251
     18          1           0       -0.001140   -4.894717   -0.323355
     19          6           0        1.365938   -0.523082    0.456243
     20          1           0        2.362292   -0.937136    0.663383
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420743   0.000000
     3  C    2.457958   1.404326   0.000000
     4  C    2.863134   2.455432   1.417975   0.000000
     5  C    2.461867   2.813658   2.434615   1.416274   0.000000
     6  H    2.184319   1.097655   2.164837   3.443139   3.911242
     7  H    3.449190   2.169527   1.098501   2.178624   3.431354
     8  H    3.452714   3.912113   3.432692   2.178827   1.098467
     9  C    4.384322   3.849712   2.555256   1.521224   2.555374
    10  C    5.259478   4.703821   3.420358   2.528431   3.426041
    11  H    5.157195   4.656326   3.531868   2.794474   3.541996
    12  H    4.962341   4.420781   3.149088   2.235836   3.143406
    13  H    6.325575   5.733188   4.400636   3.531451   4.405214
    14  C    1.499013   2.565590   3.848752   4.361562   3.820082
    15  H    2.195692   3.499777   4.653594   4.899105   4.060362
    16  C    2.541030   3.075758   4.477561   5.294805   4.994830
    17  H    2.843782   2.836777   4.201205   5.258457   5.253698
    18  H    3.529479   4.170617   5.570928   6.345098   5.937782
    19  C    1.420487   2.434131   2.807664   2.451647   1.405410
    20  H    2.178412   3.431295   3.906326   3.443408   2.170281
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485825   0.000000
     8  H    5.009708   4.342419   0.000000
     9  C    4.719326   2.756902   2.760691   0.000000
    10  C    5.511494   3.453022   3.466637   1.337563   0.000000
    11  H    5.427196   3.627669   3.648213   2.132743   1.096987
    12  H    5.245775   3.237732   3.231465   1.102855   2.114653
    13  H    6.503213   4.288634   4.300762   2.129129   1.096950
    14  C    2.797476   4.732777   4.689015   5.882701   6.732499
    15  H    3.871613   5.624969   4.732550   6.392879   7.228952
    16  C    2.791605   5.152224   5.937918   6.794224   7.623979
    17  H    2.183978   4.667274   6.285632   6.685829   7.489772
    18  H    3.850983   6.243851   6.817836   7.854625   8.678455
    19  C    3.434314   3.906160   2.171599   3.848432   4.707026
    20  H    4.345789   5.004824   2.494739   4.724517   5.523793
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106298   0.000000
    13  H    1.863630   2.461811   0.000000
    14  C    6.554477   6.436779   7.807675   0.000000
    15  H    7.039186   6.933286   8.295458   1.100456   0.000000
    16  C    7.416652   7.335584   8.694348   1.343772   2.109218
    17  H    7.297899   7.213938   8.531645   2.144066   3.106002
    18  H    8.441288   8.389028   9.755230   2.129404   2.444934
    19  C    4.662982   4.415660   5.736147   2.517785   2.656307
    20  H    5.444035   5.245416   6.515906   2.708579   2.377949
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096006   0.000000
    18  H    1.096197   1.860203   0.000000
    19  C    3.786037   4.239377   4.646274   0.000000
    20  H    4.052341   4.735367   4.714011   1.098667   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.07D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.420267    0.227784    0.000668
      2          6           0        0.794885   -1.044149    0.098617
      3          6           0       -0.600079   -1.155443    0.216180
      4          6           0       -1.423807   -0.001467    0.237787
      5          6           0       -0.805824    1.269374    0.143483
      6          1           0        1.407256   -1.954965    0.082434
      7          1           0       -1.062241   -2.149238    0.290211
      8          1           0       -1.425842    2.175976    0.160180
      9          6           0       -2.933546   -0.126536    0.376234
     10          6           0       -3.777359   -0.236969   -0.655687
     11          1           0       -3.427098   -0.245165   -1.695221
     12          1           0       -3.325809   -0.121421    1.406959
     13          1           0       -4.860645   -0.324719   -0.507058
     14          6           0        2.904053    0.399187   -0.125983
     15          1           0        3.237233    1.446240   -0.186584
     16          6           0        3.823447   -0.579816   -0.170639
     17          1           0        3.559590   -1.642183   -0.116024
     18          1           0        4.891557   -0.352280   -0.265586
     19          6           0        0.590259    1.380275    0.025881
     20          1           0        1.052224    2.374316   -0.048553
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3115674      0.6843692      0.6111801
 Leave Link  202 at Mon Sep  1 17:10:11 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.4185101018 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=   20 SFac= 1.00D+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 17:10:11 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:10:11 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:10:11 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000151   -0.000032   -0.000060 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:10:11 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.299551484183    
 DIIS: error= 1.04D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299551484183     IErMin= 1 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.49D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 RMSDP=5.36D-05 MaxDP=6.24D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.299555680259     Delta-E=       -0.000004196076 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299555680259     IErMin= 2 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 1.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.915D-01 0.109D+01
 Coeff:     -0.915D-01 0.109D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=8.17D-06 MaxDP=1.02D-04 DE=-4.20D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.299555713984     Delta-E=       -0.000000033725 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299555713984     IErMin= 2 ErrMin= 1.35D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 2.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.600D-01 0.651D+00 0.409D+00
 Coeff:     -0.600D-01 0.651D+00 0.409D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.63D-06 MaxDP=6.60D-05 DE=-3.37D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.299555743066     Delta-E=       -0.000000029082 Rises=F Damp=F
 DIIS: error= 4.26D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299555743066     IErMin= 4 ErrMin= 4.26D-06
 ErrMax= 4.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 2.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-01 0.102D+00 0.145D+00 0.763D+00
 Coeff:     -0.106D-01 0.102D+00 0.145D+00 0.763D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=7.63D-07 MaxDP=2.10D-05 DE=-2.91D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299555743412     Delta-E=       -0.000000000346 Rises=F Damp=F
 DIIS: error= 2.95D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299555743412     IErMin= 5 ErrMin= 2.95D-06
 ErrMax= 2.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 5.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-02-0.211D-01 0.403D-01 0.506D+00 0.474D+00
 Coeff:      0.114D-02-0.211D-01 0.403D-01 0.506D+00 0.474D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.84D-07 MaxDP=9.72D-06 DE=-3.46D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299555743798     Delta-E=       -0.000000000387 Rises=F Damp=F
 DIIS: error= 2.93D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299555743798     IErMin= 6 ErrMin= 2.93D-07
 ErrMax= 2.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 3.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-02-0.147D-01 0.781D-02 0.162D+00 0.197D+00 0.646D+00
 Coeff:      0.110D-02-0.147D-01 0.781D-02 0.162D+00 0.197D+00 0.646D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=7.68D-08 MaxDP=1.44D-06 DE=-3.87D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299555743804     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299555743804     IErMin= 7 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 5.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.487D-03-0.578D-02-0.628D-03 0.289D-01 0.528D-01 0.359D+00
 Coeff-Com:  0.565D+00
 Coeff:      0.487D-03-0.578D-02-0.628D-03 0.289D-01 0.528D-01 0.359D+00
 Coeff:      0.565D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.89D-08 MaxDP=5.58D-07 DE=-5.34D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299555743805     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.74D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.299555743805     IErMin= 8 ErrMin= 2.74D-08
 ErrMax= 2.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-14 BMatP= 1.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-03-0.156D-02-0.943D-03 0.564D-03 0.897D-02 0.118D+00
 Coeff-Com:  0.265D+00 0.610D+00
 Coeff:      0.143D-03-0.156D-02-0.943D-03 0.564D-03 0.897D-02 0.118D+00
 Coeff:      0.265D+00 0.610D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.47D-09 MaxDP=1.02D-07 DE=-1.25D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299555744     A.U. after    8 cycles
            NFock=  8  Conv=0.65D-08     -V/T= 2.0172
 KE= 3.758528610209D+02 PE=-1.775517644480D+03 EE= 5.719467176137D+02
 Leave Link  502 at Mon Sep  1 17:10:21 2014, MaxMem=   131072000 cpu:        10.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:10:21 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 17:10:21 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:10:25 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.47596851D-02 4.85319459D-03 1.41072774D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000041295   -0.000001250    0.000044430
      2        6           0.000076415   -0.000054820   -0.000016690
      3        6           0.000043867    0.000121230   -0.000025687
      4        6          -0.000212889   -0.000077967    0.000050422
      5        6           0.000041817    0.000024114    0.000041774
      6        1           0.000001005    0.000000048   -0.000011143
      7        1           0.000009640   -0.000011675   -0.000011506
      8        1          -0.000015627    0.000003573   -0.000015136
      9        6           0.000162009    0.000031382    0.000098873
     10        6          -0.000047249   -0.000021713   -0.000097464
     11        1          -0.000019180    0.000014130   -0.000001993
     12        1          -0.000000924   -0.000021796   -0.000025646
     13        1           0.000005189    0.000006263    0.000015016
     14        6           0.000012481    0.000016413   -0.000038535
     15        1          -0.000002330   -0.000004628    0.000008953
     16        6          -0.000000328   -0.000008122   -0.000025381
     17        1          -0.000002870   -0.000001552    0.000012903
     18        1          -0.000004816   -0.000000922    0.000015211
     19        6          -0.000006919   -0.000001636   -0.000010386
     20        1           0.000002006   -0.000011073   -0.000008016
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000212889 RMS     0.000048955
 Leave Link  716 at Mon Sep  1 17:10:25 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000087307 RMS     0.000024969
 Search for a local minimum.
 Step number   5 out of a maximum of  100 on scan point     4 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21031D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -1.48D-06 DEPred=-1.45D-06 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 7.11D-03 DXNew= 2.4000D+00 2.1333D-02
 Trust test= 1.02D+00 RLast= 7.11D-03 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00725   0.00979   0.01552   0.01826   0.01883
     Eigenvalues ---    0.01903   0.01932   0.01962   0.01979   0.02056
     Eigenvalues ---    0.02128   0.02425   0.02817   0.03029   0.03869
     Eigenvalues ---    0.04327   0.13549   0.14894   0.15907   0.15971
     Eigenvalues ---    0.16000   0.16003   0.16007   0.16022   0.16065
     Eigenvalues ---    0.16130   0.17615   0.19177   0.22005   0.22210
     Eigenvalues ---    0.23144   0.24079   0.24992   0.32390   0.32833
     Eigenvalues ---    0.33638   0.33752   0.33831   0.33876   0.33957
     Eigenvalues ---    0.34102   0.34125   0.34139   0.34202   0.34646
     Eigenvalues ---    0.39347   0.39603   0.42259   0.43114   0.43913
     Eigenvalues ---    0.46688   0.56393   0.605281000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2
 RFO step:  Lambda=-9.22834055D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  9.94D-04 SmlDif=  1.00D-05
 RMS Error=  0.5812948155D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.01187    0.00038   -0.01127   -0.00098
 Iteration  1 RMS(Cart)=  0.00070811 RMS(Int)=  0.00000089
 Iteration  2 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000085
 Iteration  1 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 3.34D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68481  -0.00004   0.00001  -0.00009  -0.00008   2.68474
    R2        2.83272   0.00000  -0.00001  -0.00001  -0.00001   2.83271
    R3        2.68433  -0.00001   0.00001  -0.00001   0.00000   2.68434
    R4        2.65379   0.00006  -0.00001   0.00010   0.00009   2.65389
    R5        2.07427   0.00000   0.00000   0.00000   0.00000   2.07427
    R6        2.67959  -0.00008   0.00001  -0.00021  -0.00020   2.67939
    R7        2.07587  -0.00001   0.00000  -0.00002  -0.00001   2.07585
    R8        2.67637   0.00002   0.00003   0.00007   0.00010   2.67647
    R9        2.87470  -0.00001  -0.00003  -0.00009  -0.00012   2.87457
   R10        2.07580  -0.00001   0.00000  -0.00002  -0.00002   2.07578
   R11        2.65584   0.00001  -0.00001  -0.00001  -0.00003   2.65581
   R12        2.52763   0.00006   0.00002   0.00006   0.00007   2.52770
   R13        2.08409  -0.00003   0.00001  -0.00006  -0.00005   2.08404
   R14        2.07301  -0.00001   0.00000  -0.00001  -0.00001   2.07299
   R15        2.07294   0.00001   0.00000   0.00000   0.00000   2.07293
   R16        2.07956   0.00000   0.00000   0.00001   0.00001   2.07957
   R17        2.53936   0.00001   0.00000   0.00001   0.00002   2.53938
   R18        2.07115   0.00000   0.00000   0.00000   0.00000   2.07115
   R19        2.07151   0.00000   0.00000   0.00000   0.00000   2.07151
   R20        2.07618   0.00000   0.00000   0.00001   0.00001   2.07619
    A1        2.14587   0.00000   0.00000   0.00001   0.00001   2.14589
    A2        2.05774  -0.00001   0.00000  -0.00003  -0.00004   2.05771
    A3        2.07957   0.00000   0.00000   0.00002   0.00002   2.07959
    A4        2.11060   0.00002   0.00000   0.00010   0.00010   2.11069
    A5        2.09011  -0.00001   0.00000  -0.00006  -0.00006   2.09005
    A6        2.08248  -0.00001   0.00000  -0.00004  -0.00004   2.08244
    A7        2.11043  -0.00002   0.00002  -0.00009  -0.00007   2.11036
    A8        2.08892   0.00000   0.00000  -0.00001  -0.00001   2.08892
    A9        2.08383   0.00002  -0.00002   0.00010   0.00008   2.08390
   A10        2.06662   0.00001  -0.00003   0.00005   0.00002   2.06664
   A11        2.10716   0.00008   0.00006   0.00048   0.00054   2.10769
   A12        2.10934  -0.00009  -0.00003  -0.00053  -0.00056   2.10878
   A13        2.08665  -0.00001  -0.00001  -0.00013  -0.00014   2.08651
   A14        2.10578   0.00000   0.00002   0.00001   0.00003   2.10581
   A15        2.09075   0.00001  -0.00001   0.00012   0.00011   2.09086
   A16        2.16841  -0.00002   0.00011  -0.00013  -0.00002   2.16838
   A17        2.02380   0.00000  -0.00003   0.00006   0.00002   2.02382
   A18        2.09097   0.00002  -0.00006   0.00007   0.00000   2.09098
   A19        2.12972   0.00003  -0.00001   0.00014   0.00013   2.12985
   A20        2.12360  -0.00003   0.00000  -0.00019  -0.00019   2.12341
   A21        2.02987   0.00000   0.00001   0.00005   0.00006   2.02993
   A22        1.99669   0.00000   0.00000   0.00001   0.00001   1.99670
   A23        2.21023   0.00000   0.00000   0.00003   0.00003   2.21026
   A24        2.07626  -0.00001   0.00000  -0.00004  -0.00004   2.07622
   A25        2.14102   0.00000   0.00000   0.00000   0.00000   2.14102
   A26        2.11567   0.00000   0.00000  -0.00001  -0.00001   2.11566
   A27        2.02650   0.00000   0.00000   0.00001   0.00001   2.02650
   A28        2.11519  -0.00001   0.00000  -0.00003  -0.00004   2.11515
   A29        2.07965  -0.00001   0.00000  -0.00005  -0.00005   2.07960
   A30        2.08835   0.00001   0.00000   0.00008   0.00009   2.08843
    D1        3.14131   0.00000   0.00001   0.00002   0.00003   3.14134
    D2       -0.00039   0.00000   0.00002  -0.00002   0.00000  -0.00039
    D3        0.00030  -0.00001   0.00002  -0.00053  -0.00051  -0.00020
    D4       -3.14140  -0.00001   0.00003  -0.00056  -0.00054   3.14125
    D5       -3.13632   0.00000   0.00001  -0.00100  -0.00099  -3.13731
    D6        0.00600  -0.00002  -0.00001  -0.00169  -0.00170   0.00430
    D7        0.00468   0.00001   0.00000  -0.00044  -0.00045   0.00423
    D8       -3.13619  -0.00001  -0.00002  -0.00114  -0.00115  -3.13734
    D9       -0.00034   0.00001  -0.00001   0.00041   0.00040   0.00006
   D10       -3.14152   0.00001  -0.00002   0.00054   0.00051  -3.14101
   D11       -3.14136   0.00000   0.00000  -0.00011  -0.00012  -3.14148
   D12        0.00064   0.00000  -0.00001   0.00001   0.00000   0.00064
   D13        0.00217   0.00000   0.00001   0.00048   0.00049   0.00267
   D14        3.14123  -0.00001   0.00001  -0.00022  -0.00021   3.14103
   D15       -3.13931   0.00001   0.00001   0.00051   0.00052  -3.13879
   D16       -0.00025  -0.00001   0.00001  -0.00019  -0.00018  -0.00043
   D17       -0.00453   0.00001  -0.00005  -0.00029  -0.00034  -0.00487
   D18       -3.13319  -0.00002   0.00007  -0.00039  -0.00032  -3.13351
   D19        3.13959   0.00002  -0.00005   0.00040   0.00035   3.13994
   D20        0.01093  -0.00001   0.00007   0.00030   0.00037   0.01130
   D21       -3.13969  -0.00002   0.00007  -0.00036  -0.00029  -3.13998
   D22        0.00449  -0.00001   0.00006   0.00017   0.00023   0.00472
   D23       -0.01105   0.00001  -0.00005  -0.00025  -0.00030  -0.01134
   D24        3.13313   0.00002  -0.00006   0.00028   0.00022   3.13335
   D25       -1.57080   0.00009   0.00000   0.00000   0.00000  -1.57080
   D26        1.57207   0.00004   0.00018   0.00011   0.00028   1.57235
   D27        1.58404   0.00005   0.00012  -0.00011   0.00002   1.58406
   D28       -1.55628   0.00001   0.00030   0.00000   0.00029  -1.55598
   D29       -0.00211   0.00000  -0.00003  -0.00024  -0.00027  -0.00238
   D30        3.13907   0.00000  -0.00002  -0.00037  -0.00039   3.13869
   D31       -3.14111   0.00001  -0.00004   0.00029   0.00025  -3.14086
   D32        0.00007   0.00001  -0.00003   0.00017   0.00014   0.00021
   D33        0.00043  -0.00001   0.00010   0.00059   0.00069   0.00113
   D34       -3.14139  -0.00002   0.00007   0.00039   0.00046  -3.14093
   D35        3.14071   0.00004  -0.00008   0.00048   0.00040   3.14111
   D36       -0.00111   0.00003  -0.00011   0.00029   0.00017  -0.00094
   D37        0.00007   0.00000   0.00001  -0.00003  -0.00002   0.00005
   D38        3.14103   0.00002   0.00002   0.00072   0.00075  -3.14141
   D39       -3.14077  -0.00002   0.00000  -0.00075  -0.00076  -3.14152
   D40        0.00019   0.00001   0.00001   0.00000   0.00001   0.00020
         Item               Value     Threshold  Converged?
 Maximum Force            0.000087     0.000450     YES
 RMS     Force            0.000021     0.000300     YES
 Maximum Displacement     0.003340     0.001800     NO 
 RMS     Displacement     0.000708     0.001200     YES
 Predicted change in Energy=-1.520862D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:10:25 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        0.309206   -1.405113    0.105080
      2          6           0       -0.968061   -0.841232   -0.157634
      3          6           0       -1.176740    0.544903   -0.071885
      4          6           0       -0.117552    1.420861    0.276215
      5          6           0        1.157427    0.864296    0.542008
      6          1           0       -1.806092   -1.494924   -0.431932
      7          1           0       -2.172709    0.959013   -0.279846
      8          1           0        1.990987    1.525599    0.814884
      9          6           0       -0.349968    2.920691    0.378289
     10          6           0       -0.206802    3.775517   -0.640511
     11          1           0        0.094087    3.442549   -1.641492
     12          1           0       -0.653736    3.295692    1.369920
     13          1           0       -0.385153    4.851041   -0.519131
     14          6           0        0.582317   -2.876973    0.027221
     15          1           0        1.619442   -3.160002    0.262330
     16          6           0       -0.298347   -3.840168   -0.292828
     17          1           0       -1.345236   -3.627110   -0.537484
     18          1           0       -0.000964   -4.894834   -0.322612
     19          6           0        1.365725   -0.522927    0.456230
     20          1           0        2.362168   -0.936878    0.663178
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420701   0.000000
     3  C    2.458031   1.404376   0.000000
     4  C    2.863135   2.455332   1.417870   0.000000
     5  C    2.461829   2.813543   2.434587   1.416327   0.000000
     6  H    2.184246   1.097656   2.164858   3.443028   3.911128
     7  H    3.449227   2.169561   1.098494   2.178573   3.431359
     8  H    3.452721   3.911987   3.432582   2.178777   1.098456
     9  C    4.384260   3.849846   2.555499   1.521159   2.554957
    10  C    5.259382   4.703940   3.420669   2.528390   3.425592
    11  H    5.157191   4.656262   3.531999   2.794569   3.541999
    12  H    4.962322   4.421127   3.149472   2.235771   3.142838
    13  H    6.325444   5.733448   4.401075   3.531334   4.404509
    14  C    1.499007   2.565558   3.848811   4.361559   3.820059
    15  H    2.195696   3.499748   4.653672   4.899148   4.060376
    16  C    2.541052   3.075778   4.477638   5.294802   4.994818
    17  H    2.843824   2.836840   4.201293   5.258453   5.253699
    18  H    3.529487   4.170633   5.571001   6.345092   5.937762
    19  C    1.420490   2.434072   2.807721   2.451700   1.405395
    20  H    2.178387   3.431225   3.906388   3.443499   2.170325
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485829   0.000000
     8  H    5.009582   4.342329   0.000000
     9  C    4.719577   2.757482   2.759885   0.000000
    10  C    5.511695   3.453630   3.465628   1.337601   0.000000
    11  H    5.427003   3.627726   3.647836   2.132847   1.096980
    12  H    5.246389   3.238684   3.230457   1.102829   2.114666
    13  H    6.503687   4.289580   4.299325   2.129049   1.096948
    14  C    2.797388   4.732785   4.689073   5.882628   6.732325
    15  H    3.871532   5.625002   4.732676   6.392719   7.228535
    16  C    2.791561   5.152236   5.937974   6.794282   7.624166
    17  H    2.183975   4.667292   6.285674   6.686022   7.490362
    18  H    3.850951   6.243864   6.817897   7.854648   8.678618
    19  C    3.434244   3.906210   2.171646   3.848141   4.706623
    20  H    4.345696   5.004879   2.494912   4.724160   5.523213
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106349   0.000000
    13  H    1.863656   2.461658   0.000000
    14  C    6.554337   6.436805   7.807477   0.000000
    15  H    7.038816   6.933259   8.294932   1.100458   0.000000
    16  C    7.416931   7.335634   8.694588   1.343780   2.109204
    17  H    7.298669   7.213982   8.532358   2.144075   3.105995
    18  H    8.441590   8.389010   9.755424   2.129404   2.444895
    19  C    4.662886   4.415303   5.735542   2.517798   2.656339
    20  H    5.443811   5.244979   6.515031   2.708557   2.377941
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096005   0.000000
    18  H    1.096195   1.860205   0.000000
    19  C    3.786068   4.239426   4.646289   0.000000
    20  H    4.052331   4.735376   4.713978   1.098672   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 9.21D-05
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.420233    0.227808    0.000586
      2          6           0        0.795010   -1.044191    0.098094
      3          6           0       -0.599945   -1.155800    0.216053
      4          6           0       -1.423777   -0.002033    0.237906
      5          6           0       -0.805982    1.268978    0.143873
      6          1           0        1.407505   -1.954912    0.081227
      7          1           0       -1.061909   -2.149721    0.289532
      8          1           0       -1.426294    2.175368    0.160507
      9          6           0       -2.933502   -0.126527    0.376317
     10          6           0       -3.777349   -0.236471   -0.655676
     11          1           0       -3.427143   -0.245295   -1.695216
     12          1           0       -3.325805   -0.121145    1.406997
     13          1           0       -4.860681   -0.323382   -0.506904
     14          6           0        2.903953    0.399419   -0.126490
     15          1           0        3.236941    1.446503   -0.187655
     16          6           0        3.823610   -0.579392   -0.170150
     17          1           0        3.560056   -1.641767   -0.114240
     18          1           0        4.891698   -0.351644   -0.264826
     19          6           0        0.590041    1.380165    0.026012
     20          1           0        1.051872    2.374262   -0.048575
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3121091      0.6843638      0.6111857
 Leave Link  202 at Mon Sep  1 17:10:25 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.4214484928 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=   20 SFac= 1.00D+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 17:10:25 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:10:25 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:10:25 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000065   -0.000001   -0.000021 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:10:25 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.299554869569    
 DIIS: error= 5.34D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299554869569     IErMin= 1 ErrMin= 5.34D-05
 ErrMax= 5.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 2.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 RMSDP=2.69D-05 MaxDP=4.56D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.299555879366     Delta-E=       -0.000001009797 Rises=F Damp=F
 DIIS: error= 7.64D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299555879366     IErMin= 2 ErrMin= 7.64D-06
 ErrMax= 7.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 2.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D+00 0.111D+01
 Coeff:     -0.107D+00 0.111D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=5.66D-05 DE=-1.01D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.299555893305     Delta-E=       -0.000000013939 Rises=F Damp=F
 DIIS: error= 6.85D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299555893305     IErMin= 3 ErrMin= 6.85D-06
 ErrMax= 6.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 4.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-01 0.585D+00 0.476D+00
 Coeff:     -0.617D-01 0.585D+00 0.476D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=2.66D-05 DE=-1.39D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.299555896778     Delta-E=       -0.000000003472 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299555896778     IErMin= 4 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 2.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.798D-02 0.583D-01 0.211D+00 0.739D+00
 Coeff:     -0.798D-02 0.583D-01 0.211D+00 0.739D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.98D-07 MaxDP=7.61D-06 DE=-3.47D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299555896988     Delta-E=       -0.000000000211 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299555896988     IErMin= 5 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-11 BMatP= 1.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.980D-03-0.160D-02 0.997D-01 0.459D+00 0.444D+00
 Coeff:     -0.980D-03-0.160D-02 0.997D-01 0.459D+00 0.444D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.49D-07 MaxDP=3.54D-06 DE=-2.11D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299555897041     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.73D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299555897041     IErMin= 6 ErrMin= 1.73D-07
 ErrMax= 1.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 4.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.614D-03-0.789D-02 0.136D-01 0.929D-01 0.171D+00 0.729D+00
 Coeff:      0.614D-03-0.789D-02 0.136D-01 0.929D-01 0.171D+00 0.729D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.98D-08 MaxDP=6.81D-07 DE=-5.28D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299555897047     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.00D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299555897047     IErMin= 7 ErrMin= 1.00D-07
 ErrMax= 1.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-13 BMatP= 1.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.549D-03-0.502D-02-0.551D-02-0.511D-02 0.484D-01 0.478D+00
 Coeff-Com:  0.488D+00
 Coeff:      0.549D-03-0.502D-02-0.551D-02-0.511D-02 0.484D-01 0.478D+00
 Coeff:      0.488D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.81D-08 MaxDP=3.99D-07 DE=-5.57D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299555897045     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 5.42D-09 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -382.299555897047     IErMin= 8 ErrMin= 5.42D-09
 ErrMax= 5.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 6.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03-0.138D-02-0.184D-02-0.305D-02 0.114D-01 0.129D+00
 Coeff-Com:  0.146D+00 0.719D+00
 Coeff:      0.155D-03-0.138D-02-0.184D-02-0.305D-02 0.114D-01 0.129D+00
 Coeff:      0.146D+00 0.719D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.55D-09 MaxDP=2.23D-08 DE= 1.14D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299555897     A.U. after    8 cycles
            NFock=  8  Conv=0.16D-08     -V/T= 2.0172
 KE= 3.758529699475D+02 PE=-1.775523553160D+03 EE= 5.719495788230D+02
 Leave Link  502 at Mon Sep  1 17:10:36 2014, MaxMem=   131072000 cpu:        10.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:10:36 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 17:10:36 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:10:39 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.47810136D-02 4.91499814D-03 1.40856088D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000025614    0.000008651   -0.000020211
      2        6           0.000028139   -0.000045740    0.000008045
      3        6           0.000023188    0.000076499   -0.000094313
      4        6          -0.000102668   -0.000077258    0.000115803
      5        6           0.000026659    0.000004183   -0.000003276
      6        1          -0.000004272    0.000002160   -0.000001387
      7        1           0.000001259   -0.000011427    0.000000996
      8        1          -0.000004574   -0.000003441   -0.000000387
      9        6           0.000131169    0.000070768    0.000023466
     10        6          -0.000083728   -0.000034145   -0.000036887
     11        1           0.000001491    0.000009135    0.000002730
     12        1           0.000005808   -0.000009760   -0.000006914
     13        1          -0.000000105    0.000010630   -0.000001801
     14        6           0.000000360   -0.000003297    0.000005877
     15        1           0.000001232    0.000000851   -0.000008945
     16        6          -0.000004922   -0.000000768    0.000014762
     17        1           0.000000953    0.000000485   -0.000006555
     18        1           0.000000309    0.000000250   -0.000005844
     19        6           0.000006152    0.000005380    0.000010807
     20        1          -0.000000837   -0.000003158    0.000004034
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000131169 RMS     0.000037321
 Leave Link  716 at Mon Sep  1 17:10:39 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000089695 RMS     0.000016124
 Search for a local minimum.
 Step number   6 out of a maximum of  100 on scan point     4 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .78627D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
 DE= -1.53D-07 DEPred=-1.52D-07 R= 1.01D+00
 Trust test= 1.01D+00 RLast= 3.32D-03 DXMaxT set to 1.43D+00
 ITU=  0  1  1  1  1  0
     Eigenvalues ---    0.00606   0.00985   0.01574   0.01833   0.01884
     Eigenvalues ---    0.01905   0.01932   0.01962   0.01985   0.02102
     Eigenvalues ---    0.02173   0.02508   0.02846   0.03199   0.03958
     Eigenvalues ---    0.04341   0.13749   0.15052   0.15799   0.15961
     Eigenvalues ---    0.15999   0.16001   0.16003   0.16011   0.16087
     Eigenvalues ---    0.16168   0.17759   0.17866   0.22001   0.22212
     Eigenvalues ---    0.22963   0.24095   0.24992   0.32555   0.33348
     Eigenvalues ---    0.33641   0.33739   0.33830   0.33866   0.33956
     Eigenvalues ---    0.34102   0.34123   0.34150   0.34191   0.34943
     Eigenvalues ---    0.39037   0.39658   0.41884   0.43126   0.43758
     Eigenvalues ---    0.46150   0.56384   0.606281000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3    2
 RFO step:  Lambda=-1.27516045D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  9.94D-04 SmlDif=  1.00D-05
 RMS Error=  0.2283429550D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.05151   -0.03429   -0.02553    0.00780    0.00051
 Iteration  1 RMS(Cart)=  0.00044650 RMS(Int)=  0.00000045
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000044
 Iteration  1 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 2.39D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68474  -0.00002  -0.00001  -0.00004  -0.00006   2.68468
    R2        2.83271   0.00000   0.00000   0.00001   0.00001   2.83272
    R3        2.68434   0.00001   0.00000   0.00003   0.00003   2.68437
    R4        2.65389   0.00003   0.00000   0.00008   0.00008   2.65397
    R5        2.07427   0.00000   0.00000   0.00000   0.00001   2.07427
    R6        2.67939  -0.00002  -0.00002  -0.00005  -0.00007   2.67932
    R7        2.07585  -0.00001   0.00000  -0.00002  -0.00002   2.07584
    R8        2.67647   0.00002  -0.00001   0.00008   0.00006   2.67653
    R9        2.87457   0.00004  -0.00001   0.00010   0.00009   2.87466
   R10        2.07578  -0.00001   0.00000  -0.00002  -0.00002   2.07576
   R11        2.65581   0.00000   0.00000  -0.00001  -0.00001   2.65580
   R12        2.52770   0.00001  -0.00002   0.00005   0.00003   2.52773
   R13        2.08404  -0.00001   0.00000  -0.00004  -0.00004   2.08400
   R14        2.07299   0.00000   0.00001  -0.00002  -0.00002   2.07298
   R15        2.07293   0.00001  -0.00001   0.00003   0.00003   2.07296
   R16        2.07957   0.00000   0.00000   0.00000   0.00000   2.07956
   R17        2.53938   0.00000   0.00000   0.00000   0.00000   2.53938
   R18        2.07115   0.00000   0.00000   0.00000   0.00000   2.07115
   R19        2.07151   0.00000   0.00000   0.00000   0.00000   2.07151
   R20        2.07619   0.00000   0.00000   0.00000   0.00000   2.07619
    A1        2.14589   0.00000   0.00000   0.00000   0.00000   2.14588
    A2        2.05771   0.00000   0.00000   0.00001   0.00001   2.05772
    A3        2.07959   0.00000   0.00000  -0.00001  -0.00001   2.07958
    A4        2.11069   0.00000   0.00001   0.00002   0.00002   2.11072
    A5        2.09005   0.00000  -0.00001   0.00001   0.00001   2.09006
    A6        2.08244  -0.00001   0.00000  -0.00003  -0.00003   2.08241
    A7        2.11036  -0.00001  -0.00001  -0.00003  -0.00004   2.11032
    A8        2.08892  -0.00001   0.00000  -0.00005  -0.00005   2.08887
    A9        2.08390   0.00001   0.00001   0.00008   0.00009   2.08400
   A10        2.06664   0.00001   0.00001   0.00002   0.00004   2.06668
   A11        2.10769   0.00000   0.00003   0.00008   0.00011   2.10780
   A12        2.10878  -0.00001  -0.00005  -0.00010  -0.00015   2.10863
   A13        2.08651   0.00000  -0.00001  -0.00001  -0.00003   2.08649
   A14        2.10581   0.00000  -0.00001   0.00000  -0.00001   2.10580
   A15        2.09086   0.00000   0.00002   0.00002   0.00004   2.09090
   A16        2.16838  -0.00001  -0.00005  -0.00004  -0.00009   2.16829
   A17        2.02382   0.00000   0.00003  -0.00001   0.00002   2.02384
   A18        2.09098   0.00001   0.00002   0.00005   0.00007   2.09105
   A19        2.12985   0.00001   0.00001   0.00004   0.00005   2.12990
   A20        2.12341   0.00000  -0.00002   0.00001  -0.00002   2.12339
   A21        2.02993  -0.00001   0.00001  -0.00004  -0.00003   2.02990
   A22        1.99670   0.00000   0.00000   0.00000   0.00000   1.99670
   A23        2.21026   0.00000   0.00000   0.00000   0.00000   2.21027
   A24        2.07622   0.00000   0.00000   0.00000  -0.00001   2.07622
   A25        2.14102   0.00000   0.00000   0.00000   0.00000   2.14102
   A26        2.11566   0.00000   0.00000   0.00000   0.00000   2.11566
   A27        2.02650   0.00000   0.00000   0.00000   0.00000   2.02650
   A28        2.11515   0.00000   0.00000  -0.00002  -0.00002   2.11513
   A29        2.07960   0.00000   0.00000  -0.00001  -0.00001   2.07959
   A30        2.08843   0.00000   0.00000   0.00003   0.00003   2.08847
    D1        3.14134   0.00000  -0.00002  -0.00004  -0.00007   3.14127
    D2       -0.00039   0.00000  -0.00002  -0.00011  -0.00013  -0.00052
    D3       -0.00020   0.00000  -0.00003   0.00011   0.00007  -0.00013
    D4        3.14125   0.00000  -0.00003   0.00004   0.00001   3.14126
    D5       -3.13731  -0.00001  -0.00011  -0.00077  -0.00088  -3.13819
    D6        0.00430   0.00000  -0.00009  -0.00075  -0.00084   0.00346
    D7        0.00423  -0.00001  -0.00010  -0.00093  -0.00102   0.00321
    D8       -3.13734   0.00000  -0.00008  -0.00090  -0.00098  -3.13833
    D9        0.00006   0.00000   0.00003  -0.00007  -0.00004   0.00002
   D10       -3.14101   0.00000   0.00003  -0.00012  -0.00009  -3.14109
   D11       -3.14148   0.00000   0.00002   0.00008   0.00009  -3.14139
   D12        0.00064   0.00000   0.00002   0.00003   0.00005   0.00068
   D13        0.00267  -0.00001   0.00001  -0.00018  -0.00016   0.00250
   D14        3.14103   0.00000  -0.00001   0.00000  -0.00001   3.14102
   D15       -3.13879  -0.00001   0.00001  -0.00011  -0.00010  -3.13889
   D16       -0.00043   0.00000  -0.00002   0.00007   0.00006  -0.00037
   D17       -0.00487   0.00002   0.00002   0.00020   0.00021  -0.00466
   D18       -3.13351  -0.00002  -0.00001   0.00001   0.00000  -3.13352
   D19        3.13994   0.00001   0.00004   0.00002   0.00006   3.14000
   D20        0.01130  -0.00002   0.00001  -0.00017  -0.00016   0.01114
   D21       -3.13998  -0.00001  -0.00005  -0.00005  -0.00010  -3.14008
   D22        0.00472  -0.00002  -0.00003  -0.00015  -0.00018   0.00454
   D23       -0.01134   0.00002  -0.00002   0.00014   0.00012  -0.01123
   D24        3.13335   0.00002   0.00000   0.00003   0.00004   3.13339
   D25       -1.57080   0.00009   0.00000   0.00000   0.00000  -1.57080
   D26        1.57235   0.00004  -0.00007   0.00018   0.00011   1.57245
   D27        1.58406   0.00006  -0.00003  -0.00019  -0.00022   1.58384
   D28       -1.55598   0.00001  -0.00010  -0.00001  -0.00012  -1.55610
   D29       -0.00238   0.00001   0.00000   0.00009   0.00010  -0.00228
   D30        3.13869   0.00001   0.00000   0.00014   0.00014   3.13883
   D31       -3.14086   0.00000   0.00003  -0.00001   0.00002  -3.14084
   D32        0.00021   0.00000   0.00003   0.00004   0.00006   0.00027
   D33        0.00113  -0.00003  -0.00002   0.00009   0.00007   0.00119
   D34       -3.14093  -0.00002   0.00002   0.00005   0.00007  -3.14086
   D35        3.14111   0.00002   0.00005  -0.00010  -0.00004   3.14107
   D36       -0.00094   0.00002   0.00009  -0.00014  -0.00004  -0.00099
   D37        0.00005   0.00000  -0.00001   0.00009   0.00008   0.00013
   D38       -3.14141  -0.00001  -0.00004  -0.00008  -0.00012  -3.14153
   D39       -3.14152   0.00001   0.00000   0.00011   0.00012  -3.14141
   D40        0.00020   0.00000  -0.00002  -0.00006  -0.00008   0.00013
         Item               Value     Threshold  Converged?
 Maximum Force            0.000036     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.002392     0.001800     NO 
 RMS     Displacement     0.000447     0.001200     YES
 Predicted change in Energy=-2.340394D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:10:39 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        0.309237   -1.405081    0.104779
      2          6           0       -0.968017   -0.841267   -0.157987
      3          6           0       -1.176818    0.544891   -0.072177
      4          6           0       -0.117760    1.420823    0.276236
      5          6           0        1.157286    0.864327    0.542032
      6          1           0       -1.805986   -1.494977   -0.432442
      7          1           0       -2.172813    0.958882   -0.280203
      8          1           0        1.990742    1.525686    0.815052
      9          6           0       -0.350084    2.920707    0.378428
     10          6           0       -0.206588    3.775551   -0.640333
     11          1           0        0.094437    3.442617   -1.641276
     12          1           0       -0.653934    3.295651    1.370032
     13          1           0       -0.384802    4.851111   -0.518937
     14          6           0        0.582411   -2.876933    0.026930
     15          1           0        1.619752   -3.159836    0.261233
     16          6           0       -0.298419   -3.840256   -0.292280
     17          1           0       -1.345501   -3.627324   -0.536218
     18          1           0       -0.000935   -4.894889   -0.322240
     19          6           0        1.365683   -0.522870    0.456150
     20          1           0        2.362106   -0.936815    0.663221
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420672   0.000000
     3  C    2.458061   1.404420   0.000000
     4  C    2.863120   2.455308   1.417833   0.000000
     5  C    2.461827   2.813536   2.434611   1.416361   0.000000
     6  H    2.184228   1.097659   2.164881   3.442996   3.911125
     7  H    3.449218   2.169564   1.098485   2.178590   3.431409
     8  H    3.452730   3.911972   3.432575   2.178784   1.098447
     9  C    4.384294   3.849939   2.555589   1.521207   2.554923
    10  C    5.259298   4.703981   3.420718   2.528386   3.425400
    11  H    5.157036   4.656245   3.531993   2.794554   3.541759
    12  H    4.962403   4.421264   3.149611   2.235811   3.142840
    13  H    6.325398   5.733550   4.401183   3.531358   4.404332
    14  C    1.499010   2.565533   3.848842   4.361547   3.820057
    15  H    2.195699   3.499722   4.653705   4.899143   4.060370
    16  C    2.541058   3.075765   4.477672   5.294789   4.994822
    17  H    2.843835   2.836842   4.201330   5.258443   5.253712
    18  H    3.529491   4.170621   5.571035   6.345079   5.937761
    19  C    1.420506   2.434070   2.807767   2.451717   1.405390
    20  H    2.178394   3.431214   3.906436   3.443537   2.170343
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485793   0.000000
     8  H    5.009570   4.342354   0.000000
     9  C    4.719685   2.757697   2.759745   0.000000
    10  C    5.511784   3.453890   3.465300   1.337619   0.000000
    11  H    5.427036   3.627931   3.647485   2.132884   1.096972
    12  H    5.246547   3.238943   3.230339   1.102808   2.114708
    13  H    6.503852   4.289921   4.298977   2.129068   1.096963
    14  C    2.797367   4.732765   4.689091   5.882663   6.732258
    15  H    3.871514   5.624992   4.732701   6.392729   7.228273
    16  C    2.791547   5.152206   5.937994   6.794346   7.624309
    17  H    2.183969   4.667256   6.285695   6.686116   7.490696
    18  H    3.850941   6.243833   6.817916   7.854704   8.678710
    19  C    3.434250   3.906246   2.171656   3.848132   4.706457
    20  H    4.345689   5.004918   2.494969   4.724146   5.523028
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106385   0.000000
    13  H    1.863644   2.461726   0.000000
    14  C    6.554215   6.436867   7.807441   0.000000
    15  H    7.038360   6.933426   8.294708   1.100458   0.000000
    16  C    7.417167   7.335587   8.694751   1.343781   2.109201
    17  H    7.299222   7.213851   8.532708   2.144077   3.105994
    18  H    8.441739   8.388989   9.755540   2.129404   2.444888
    19  C    4.662655   4.415330   5.735388   2.517807   2.656338
    20  H    5.443570   5.244983   6.514837   2.708548   2.377920
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096005   0.000000
    18  H    1.096195   1.860205   0.000000
    19  C    3.786084   4.239451   4.646298   0.000000
    20  H    4.052325   4.735382   4.713963   1.098675   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.13D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.420204    0.227800    0.000334
      2          6           0        0.795066   -1.044219    0.097688
      3          6           0       -0.599917   -1.155956    0.215724
      4          6           0       -1.423746   -0.002240    0.238001
      5          6           0       -0.806035    1.268856    0.144053
      6          1           0        1.407595   -1.954917    0.080583
      7          1           0       -1.061750   -2.149938    0.289070
      8          1           0       -1.426420    2.175179    0.160923
      9          6           0       -2.933520   -0.126641    0.376482
     10          6           0       -3.777364   -0.236188   -0.655581
     11          1           0       -3.427179   -0.244782   -1.695121
     12          1           0       -3.325776   -0.121436    1.407158
     13          1           0       -4.860724   -0.322989   -0.506844
     14          6           0        2.903917    0.399505   -0.126728
     15          1           0        3.236777    1.446586   -0.188647
     16          6           0        3.823705   -0.579218   -0.169608
     17          1           0        3.560281   -1.641589   -0.113039
     18          1           0        4.891763   -0.351400   -0.264459
     19          6           0        0.589967    1.380137    0.026080
     20          1           0        1.051777    2.374262   -0.048303
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3123511      0.6843584      0.6111814
 Leave Link  202 at Mon Sep  1 17:10:39 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.4203422743 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=   20 SFac= 1.00D+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 17:10:39 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:10:40 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:10:40 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000053    0.000000   -0.000008 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:10:40 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.299555483252    
 DIIS: error= 4.13D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299555483252     IErMin= 1 ErrMin= 4.13D-05
 ErrMax= 4.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=3.47D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.299555918674     Delta-E=       -0.000000435421 Rises=F Damp=F
 DIIS: error= 5.49D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299555918674     IErMin= 2 ErrMin= 5.49D-06
 ErrMax= 5.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D+00 0.111D+01
 Coeff:     -0.107D+00 0.111D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.29D-06 MaxDP=4.36D-05 DE=-4.35D-07 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.299555925462     Delta-E=       -0.000000006788 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299555925462     IErMin= 3 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 1.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-01 0.360D+00 0.679D+00
 Coeff:     -0.384D-01 0.360D+00 0.679D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=5.93D-07 MaxDP=1.25D-05 DE=-6.79D-09 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.299555925634     Delta-E=       -0.000000000172 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299555925634     IErMin= 4 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 2.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.469D-02 0.266D-01 0.415D+00 0.563D+00
 Coeff:     -0.469D-02 0.266D-01 0.415D+00 0.563D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.69D-07 MaxDP=5.05D-06 DE=-1.72D-10 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299555925801     Delta-E=       -0.000000000167 Rises=F Damp=F
 DIIS: error= 2.18D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299555925801     IErMin= 5 ErrMin= 2.18D-07
 ErrMax= 2.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-12 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-03-0.436D-02 0.132D+00 0.212D+00 0.661D+00
 Coeff:     -0.228D-03-0.436D-02 0.132D+00 0.212D+00 0.661D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=5.18D-08 MaxDP=1.24D-06 DE=-1.67D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299555925801     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.299555925801     IErMin= 6 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-13 BMatP= 2.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.928D-03-0.883D-02-0.110D-01 0.604D-02 0.406D+00 0.607D+00
 Coeff:      0.928D-03-0.883D-02-0.110D-01 0.604D-02 0.406D+00 0.607D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=4.86D-07 DE= 1.14D-13 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299555925804     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.20D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299555925804     IErMin= 7 ErrMin= 2.20D-08
 ErrMax= 2.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-14 BMatP= 8.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.540D-03-0.498D-02-0.946D-02-0.154D-02 0.216D+00 0.347D+00
 Coeff-Com:  0.452D+00
 Coeff:      0.540D-03-0.498D-02-0.946D-02-0.154D-02 0.216D+00 0.347D+00
 Coeff:      0.452D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.35D-09 MaxDP=1.17D-07 DE=-3.18D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299555926     A.U. after    7 cycles
            NFock=  7  Conv=0.43D-08     -V/T= 2.0172
 KE= 3.758528798789D+02 PE=-1.775521365334D+03 EE= 5.719485872554D+02
 Leave Link  502 at Mon Sep  1 17:10:49 2014, MaxMem=   131072000 cpu:         8.9
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:10:49 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 17:10:49 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:10:52 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.48023392D-02 4.93761102D-03 1.40573187D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000016187    0.000002624    0.000001222
      2        6           0.000007933   -0.000014587   -0.000003661
      3        6           0.000022243    0.000027733   -0.000078242
      4        6          -0.000063945   -0.000035162    0.000108844
      5        6          -0.000000554   -0.000008948    0.000000664
      6        1          -0.000001197    0.000003025   -0.000002758
      7        1          -0.000001807   -0.000002424   -0.000000518
      8        1           0.000001402   -0.000001222    0.000003077
      9        6           0.000139981    0.000043882   -0.000022300
     10        6          -0.000094663   -0.000023132   -0.000004655
     11        1           0.000002668    0.000001538   -0.000000884
     12        1          -0.000001077   -0.000001764    0.000004020
     13        1           0.000001733    0.000000184   -0.000002342
     14        6           0.000002585   -0.000003296   -0.000004325
     15        1          -0.000000558    0.000000401   -0.000001337
     16        6          -0.000000518    0.000001742    0.000001446
     17        1          -0.000000690    0.000000058   -0.000000637
     18        1          -0.000000950   -0.000000189   -0.000001165
     19        6           0.000004274    0.000009481    0.000004150
     20        1          -0.000000673    0.000000056   -0.000000599
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000139981 RMS     0.000030819
 Leave Link  716 at Mon Sep  1 17:10:52 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000088498 RMS     0.000014370
 Search for a local minimum.
 Step number   7 out of a maximum of  100 on scan point     4 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .36126D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
                                                      7
 DE= -2.88D-08 DEPred=-2.34D-08 R= 1.23D+00
 Trust test= 1.23D+00 RLast= 2.00D-03 DXMaxT set to 1.43D+00
 ITU=  0  0  1  1  1  1  0
     Eigenvalues ---    0.00407   0.00985   0.01597   0.01833   0.01888
     Eigenvalues ---    0.01908   0.01932   0.01965   0.01984   0.02109
     Eigenvalues ---    0.02181   0.02646   0.02862   0.03219   0.04066
     Eigenvalues ---    0.04357   0.13690   0.15193   0.15616   0.15955
     Eigenvalues ---    0.15982   0.16000   0.16003   0.16012   0.16063
     Eigenvalues ---    0.16171   0.17708   0.20929   0.22010   0.22213
     Eigenvalues ---    0.23252   0.23973   0.25028   0.32385   0.32912
     Eigenvalues ---    0.33640   0.33775   0.33833   0.33906   0.33982
     Eigenvalues ---    0.34103   0.34128   0.34151   0.34235   0.34749
     Eigenvalues ---    0.38114   0.39600   0.41282   0.42618   0.44063
     Eigenvalues ---    0.46408   0.56398   0.629721000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda= 0.00000000D+00.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.70D-05 SmlDif=  1.00D-05
 RMS Error=  0.1135695697D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.20539   -0.17922   -0.03873    0.01005    0.00251
 Iteration  1 RMS(Cart)=  0.00030294 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000001
 Iteration  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 1.74D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68468  -0.00001  -0.00001  -0.00002  -0.00004   2.68464
    R2        2.83272   0.00000   0.00000   0.00000   0.00001   2.83273
    R3        2.68437   0.00001   0.00000   0.00003   0.00003   2.68439
    R4        2.65397   0.00001   0.00002   0.00001   0.00004   2.65401
    R5        2.07427   0.00000   0.00000   0.00000   0.00000   2.07428
    R6        2.67932  -0.00001  -0.00002  -0.00002  -0.00004   2.67928
    R7        2.07584   0.00000  -0.00001   0.00000   0.00000   2.07583
    R8        2.67653   0.00000   0.00001   0.00001   0.00001   2.67655
    R9        2.87466   0.00001   0.00003   0.00001   0.00004   2.87471
   R10        2.07576   0.00000  -0.00001   0.00001   0.00000   2.07576
   R11        2.65580  -0.00001   0.00000  -0.00003  -0.00002   2.65578
   R12        2.52773  -0.00002   0.00001  -0.00004  -0.00003   2.52771
   R13        2.08400   0.00000  -0.00002   0.00002   0.00000   2.08400
   R14        2.07298   0.00000   0.00000   0.00001   0.00000   2.07298
   R15        2.07296   0.00000   0.00001  -0.00001   0.00000   2.07296
   R16        2.07956   0.00000   0.00000   0.00000   0.00000   2.07956
   R17        2.53938   0.00000   0.00000   0.00000   0.00000   2.53938
   R18        2.07115   0.00000   0.00000   0.00000   0.00000   2.07115
   R19        2.07151   0.00000   0.00000   0.00000   0.00000   2.07151
   R20        2.07619   0.00000   0.00000   0.00000   0.00000   2.07619
    A1        2.14588   0.00000   0.00000   0.00001   0.00001   2.14589
    A2        2.05772   0.00000   0.00000   0.00000   0.00001   2.05773
    A3        2.07958   0.00000   0.00000  -0.00001  -0.00001   2.07957
    A4        2.11072   0.00000   0.00001  -0.00001   0.00000   2.11071
    A5        2.09006   0.00000   0.00000   0.00003   0.00003   2.09009
    A6        2.08241   0.00000  -0.00001  -0.00002  -0.00002   2.08239
    A7        2.11032   0.00000  -0.00002   0.00001  -0.00001   2.11031
    A8        2.08887   0.00000  -0.00001  -0.00002  -0.00004   2.08883
    A9        2.08400   0.00000   0.00003   0.00002   0.00004   2.08404
   A10        2.06668   0.00000   0.00002   0.00000   0.00002   2.06670
   A11        2.10780  -0.00001   0.00001  -0.00003  -0.00003   2.10778
   A12        2.10863   0.00001  -0.00002   0.00003   0.00001   2.10864
   A13        2.08649   0.00000   0.00000   0.00001   0.00000   2.08649
   A14        2.10580   0.00000  -0.00001   0.00000  -0.00001   2.10578
   A15        2.09090   0.00000   0.00001   0.00000   0.00001   2.09091
   A16        2.16829   0.00000  -0.00005   0.00003  -0.00002   2.16827
   A17        2.02384   0.00000   0.00001  -0.00002  -0.00001   2.02383
   A18        2.09105   0.00000   0.00004  -0.00001   0.00003   2.09108
   A19        2.12990   0.00000   0.00001   0.00000   0.00001   2.12991
   A20        2.12339   0.00000   0.00000   0.00002   0.00001   2.12340
   A21        2.02990   0.00000  -0.00001  -0.00001  -0.00003   2.02987
   A22        1.99670   0.00000   0.00000   0.00000   0.00000   1.99670
   A23        2.21027   0.00000   0.00000   0.00000   0.00000   2.21026
   A24        2.07622   0.00000   0.00000   0.00001   0.00000   2.07622
   A25        2.14102   0.00000   0.00000   0.00000   0.00000   2.14102
   A26        2.11566   0.00000   0.00000   0.00000   0.00000   2.11566
   A27        2.02650   0.00000   0.00000   0.00000   0.00000   2.02650
   A28        2.11513   0.00000   0.00000   0.00000   0.00000   2.11513
   A29        2.07959   0.00000   0.00000   0.00000  -0.00001   2.07958
   A30        2.08847   0.00000   0.00001   0.00000   0.00001   2.08847
    D1        3.14127   0.00000  -0.00001   0.00001   0.00000   3.14127
    D2       -0.00052   0.00000  -0.00002   0.00000  -0.00002  -0.00055
    D3       -0.00013   0.00000   0.00000  -0.00004  -0.00005  -0.00017
    D4        3.14126  -0.00001  -0.00002  -0.00005  -0.00007   3.14119
    D5       -3.13819   0.00000  -0.00019  -0.00044  -0.00063  -3.13882
    D6        0.00346  -0.00001  -0.00021  -0.00051  -0.00072   0.00274
    D7        0.00321   0.00000  -0.00019  -0.00039  -0.00058   0.00263
    D8       -3.13833   0.00000  -0.00022  -0.00046  -0.00067  -3.13900
    D9        0.00002   0.00000   0.00000   0.00004   0.00005   0.00007
   D10       -3.14109   0.00001   0.00000   0.00005   0.00005  -3.14104
   D11       -3.14139   0.00000   0.00001  -0.00001   0.00000  -3.14139
   D12        0.00068   0.00000   0.00001   0.00000   0.00001   0.00069
   D13        0.00250  -0.00001  -0.00001   0.00004   0.00002   0.00253
   D14        3.14102   0.00000  -0.00001   0.00003   0.00002   3.14104
   D15       -3.13889   0.00000   0.00000   0.00005   0.00005  -3.13884
   D16       -0.00037   0.00000   0.00000   0.00004   0.00004  -0.00033
   D17       -0.00466   0.00001   0.00003  -0.00003   0.00000  -0.00465
   D18       -3.13352  -0.00002  -0.00002  -0.00002  -0.00004  -3.13356
   D19        3.14000   0.00001   0.00003  -0.00002   0.00001   3.14001
   D20        0.01114  -0.00002  -0.00003  -0.00001  -0.00003   0.01111
   D21       -3.14008  -0.00001  -0.00004   0.00003  -0.00001  -3.14009
   D22        0.00454  -0.00001  -0.00003   0.00003   0.00000   0.00453
   D23       -0.01123   0.00002   0.00002   0.00002   0.00004  -0.01119
   D24        3.13339   0.00002   0.00003   0.00001   0.00004   3.13343
   D25       -1.57080   0.00009   0.00000   0.00000   0.00000  -1.57080
   D26        1.57245   0.00004   0.00002  -0.00004  -0.00002   1.57244
   D27        1.58384   0.00006  -0.00006   0.00001  -0.00004   1.58379
   D28       -1.55610   0.00001  -0.00003  -0.00003  -0.00006  -1.55616
   D29       -0.00228   0.00001   0.00001  -0.00003  -0.00002  -0.00230
   D30        3.13883   0.00000   0.00002  -0.00004  -0.00003   3.13880
   D31       -3.14084   0.00000   0.00002  -0.00004  -0.00002  -3.14086
   D32        0.00027   0.00000   0.00002  -0.00005  -0.00002   0.00025
   D33        0.00119  -0.00003   0.00003  -0.00006  -0.00003   0.00117
   D34       -3.14086  -0.00003   0.00002  -0.00001   0.00000  -3.14086
   D35        3.14107   0.00002   0.00001  -0.00001  -0.00001   3.14106
   D36       -0.00099   0.00002  -0.00001   0.00003   0.00002  -0.00096
   D37        0.00013   0.00000   0.00002   0.00001   0.00002   0.00015
   D38       -3.14153   0.00000   0.00001   0.00003   0.00005  -3.14148
   D39       -3.14141   0.00000  -0.00001  -0.00007  -0.00008  -3.14148
   D40        0.00013   0.00000  -0.00001  -0.00004  -0.00005   0.00007
         Item               Value     Threshold  Converged?
 Maximum Force            0.000016     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.001744     0.001800     YES
 RMS     Displacement     0.000303     0.001200     YES
 Predicted change in Energy=-5.785929D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4207         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.499          -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4205         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4044         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0977         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4178         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0985         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4164         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.5212         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.0984         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4054         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3376         -DE/DX =    0.0                 !
 ! R13   R(9,12)                 1.1028         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.097          -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.097          -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1005         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3438         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0987         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9501         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8987         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1512         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.9352         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7516         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3132         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9122         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6833         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.4042         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.412          -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              120.7683         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              120.8156         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.5469         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.6532         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7996         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             124.2339         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             115.9578         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            119.8083         -DE/DX =    0.0                 !
 ! A19   A(9,10,11)            122.0343         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.6613         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.3045         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4027         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6389         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9584         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6716         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2184         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1099         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1881         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1516         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6603         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           179.9816         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)            -0.0301         -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)            -0.0072         -DE/DX =    0.0                 !
 ! D4    D(19,1,2,6)           179.981          -DE/DX =    0.0                 !
 ! D5    D(2,1,14,15)         -179.805          -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)            0.1983         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.1838         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)        -179.8129         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)             0.0011         -DE/DX =    0.0                 !
 ! D10   D(2,1,19,20)         -179.9715         -DE/DX =    0.0                 !
 ! D11   D(14,1,19,5)         -179.9882         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.0392         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)              0.1433         -DE/DX =    0.0                 !
 ! D14   D(1,2,3,7)            179.9671         -DE/DX =    0.0                 !
 ! D15   D(6,2,3,4)           -179.8451         -DE/DX =    0.0                 !
 ! D16   D(6,2,3,7)             -0.0213         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,5)             -0.2668         -DE/DX =    0.0                 !
 ! D18   D(2,3,4,9)           -179.5374         -DE/DX =    0.0                 !
 ! D19   D(7,3,4,5)            179.9089         -DE/DX =    0.0                 !
 ! D20   D(7,3,4,9)              0.6384         -DE/DX =    0.0                 !
 ! D21   D(3,4,5,8)           -179.9133         -DE/DX =    0.0                 !
 ! D22   D(3,4,5,19)             0.26           -DE/DX =    0.0                 !
 ! D23   D(9,4,5,8)             -0.6432         -DE/DX =    0.0                 !
 ! D24   D(9,4,5,19)           179.5302         -DE/DX =    0.0                 !
 ! D25   D(3,4,9,10)           -90.0            -DE/DX =    0.0001              !
 ! D26   D(3,4,9,12)            90.0949         -DE/DX =    0.0                 !
 ! D27   D(5,4,9,10)            90.7471         -DE/DX =    0.0001              !
 ! D28   D(5,4,9,12)           -89.158          -DE/DX =    0.0                 !
 ! D29   D(4,5,19,1)            -0.1308         -DE/DX =    0.0                 !
 ! D30   D(4,5,19,20)          179.8417         -DE/DX =    0.0                 !
 ! D31   D(8,5,19,1)          -179.957          -DE/DX =    0.0                 !
 ! D32   D(8,5,19,20)            0.0155         -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)            0.0683         -DE/DX =    0.0                 !
 ! D34   D(4,9,10,13)         -179.9582         -DE/DX =    0.0                 !
 ! D35   D(12,9,10,11)         179.9699         -DE/DX =    0.0                 !
 ! D36   D(12,9,10,13)          -0.0566         -DE/DX =    0.0                 !
 ! D37   D(1,14,16,17)           0.0072         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)        -179.9963         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -179.9893         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0072         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02993866 RMS(Int)=  0.04691779
 Iteration  2 RMS(Cart)=  0.01331733 RMS(Int)=  0.04415468
 Iteration  3 RMS(Cart)=  0.00600275 RMS(Int)=  0.04315968
 Iteration  4 RMS(Cart)=  0.00271965 RMS(Int)=  0.04276512
 Iteration  5 RMS(Cart)=  0.00123320 RMS(Int)=  0.04259817
 Iteration  6 RMS(Cart)=  0.00055928 RMS(Int)=  0.04252494
 Iteration  7 RMS(Cart)=  0.00025365 RMS(Int)=  0.04249225
 Iteration  8 RMS(Cart)=  0.00011504 RMS(Int)=  0.04247752
 Iteration  9 RMS(Cart)=  0.00005218 RMS(Int)=  0.04247087
 Iteration 10 RMS(Cart)=  0.00002366 RMS(Int)=  0.04246786
 Iteration 11 RMS(Cart)=  0.00001073 RMS(Int)=  0.04246649
 Iteration 12 RMS(Cart)=  0.00000487 RMS(Int)=  0.04246587
 Iteration 13 RMS(Cart)=  0.00000221 RMS(Int)=  0.04246559
 Iteration 14 RMS(Cart)=  0.00000100 RMS(Int)=  0.04246546
 Iteration 15 RMS(Cart)=  0.00000045 RMS(Int)=  0.04246540
 Iteration  1 RMS(Cart)=  0.02961214 RMS(Int)=  0.03032748
 Iteration  2 RMS(Cart)=  0.02948852 RMS(Int)=  0.02825282
 Iteration  3 RMS(Cart)=  0.02646209 RMS(Int)=  0.03207897
 Iteration  4 RMS(Cart)=  0.01450017 RMS(Int)=  0.03596782
 Iteration  5 RMS(Cart)=  0.00792961 RMS(Int)=  0.03847429
 Iteration  6 RMS(Cart)=  0.00433071 RMS(Int)=  0.03993451
 Iteration  7 RMS(Cart)=  0.00236333 RMS(Int)=  0.04075553
 Iteration  8 RMS(Cart)=  0.00128913 RMS(Int)=  0.04121012
 Iteration  9 RMS(Cart)=  0.00070300 RMS(Int)=  0.04145995
 Iteration 10 RMS(Cart)=  0.00038332 RMS(Int)=  0.04159674
 Iteration 11 RMS(Cart)=  0.00020899 RMS(Int)=  0.04167149
 Iteration 12 RMS(Cart)=  0.00011394 RMS(Int)=  0.04171229
 Iteration 13 RMS(Cart)=  0.00006212 RMS(Int)=  0.04173455
 Iteration 14 RMS(Cart)=  0.00003387 RMS(Int)=  0.04174669
 Iteration 15 RMS(Cart)=  0.00001846 RMS(Int)=  0.04175331
 Iteration 16 RMS(Cart)=  0.00001007 RMS(Int)=  0.04175691
 Iteration 17 RMS(Cart)=  0.00000549 RMS(Int)=  0.04175888
 Iteration 18 RMS(Cart)=  0.00000299 RMS(Int)=  0.04175995
 Iteration 19 RMS(Cart)=  0.00000163 RMS(Int)=  0.04176054
 Iteration 20 RMS(Cart)=  0.00000089 RMS(Int)=  0.04176086
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:10:52 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        0.329181   -1.398498    0.133920
      2          6           0       -0.909792   -0.784962   -0.188526
      3          6           0       -1.078046    0.605023   -0.077618
      4          6           0       -0.030323    1.437153    0.396947
      5          6           0        1.223916    0.832378    0.663427
      6          1           0       -1.747575   -1.401267   -0.540419
      7          1           0       -2.039995    1.057829   -0.355107
      8          1           0        2.071743    1.461014    0.968063
      9          6           0       -0.183640    2.951089    0.406079
     10          6           0       -0.401304    3.680043   -0.700684
     11          1           0       -0.353494    3.243859   -1.709599
     12          1           0       -0.382827    3.421952    1.384198
     13          1           0       -0.638469    4.750085   -0.647506
     14          6           0        0.560143   -2.876091    0.030754
     15          1           0        1.574692   -3.198290    0.310543
     16          6           0       -0.332554   -3.802082   -0.359106
     17          1           0       -1.358526   -3.549247   -0.650821
     18          1           0       -0.066853   -4.864780   -0.401973
     19          6           0        1.393770   -0.558409    0.553275
     20          1           0        2.369953   -1.006800    0.784151
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.419665   0.000000
     3  C    2.457464   1.404518   0.000000
     4  C    2.870425   2.460495   1.419639   0.000000
     5  C    2.461247   2.809684   2.428964   1.417702   0.000000
     6  H    2.183496   1.097971   2.165099   3.447352   3.907451
     7  H    3.447562   2.168176   1.098808   2.179049   3.426566
     8  H    3.450961   3.907897   3.427439   2.178400   1.098543
     9  C    4.388162   3.852133   2.556941   1.521707   2.556634
    10  C    5.198245   4.522957   3.209663   2.524476   3.551244
    11  H    5.041437   4.342180   3.186187   2.793951   3.732923
    12  H    5.030595   4.522087   3.248895   2.244627   3.131617
    13  H    6.273121   5.560668   4.207082   3.526507   4.531606
    14  C    1.499089   2.565465   3.848839   4.368846   3.820159
    15  H    2.195848   3.499412   4.653266   4.906207   4.061263
    16  C    2.541295   3.076575   4.478568   5.302126   4.994637
    17  H    2.844273   2.838371   4.202998   5.265560   5.253084
    18  H    3.529749   4.171453   5.571935   6.352476   5.937909
    19  C    1.419492   2.430636   2.803832   2.456572   1.405445
    20  H    2.177379   3.428124   3.902475   3.447340   2.170380
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483345   0.000000
     8  H    5.005533   4.338171   0.000000
     9  C    4.720673   2.758603   2.760961   0.000000
    10  C    5.259072   3.111389   3.718167   1.343010   0.000000
    11  H    4.988751   3.075331   4.028670   2.142582   1.100205
    12  H    5.369369   3.370528   3.169126   1.103677   2.100877
    13  H    6.251457   3.960117   4.557774   2.133846   1.097299
    14  C    2.797661   4.731314   4.687640   5.886435   6.666504
    15  H    3.871807   5.623487   4.731650   6.396540   7.227628
    16  C    2.792682   5.151127   5.936514   6.798015   7.490234
    17  H    2.185719   4.666583   6.284127   6.689676   7.292557
    18  H    3.852261   6.242819   6.816616   7.858396   8.556581
    19  C    3.431417   3.902323   2.170200   3.850516   4.770658
    20  H    4.343285   5.000824   2.492561   4.725321   5.643677
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.099057   0.000000
    13  H    1.864931   2.440720   0.000000
    14  C    6.427857   6.510480   7.749534   0.000000
    15  H    7.021408   6.986574   8.306180   1.100639   0.000000
    16  C    7.174228   7.431574   8.562495   1.344008   2.109640
    17  H    6.948193   7.327407   8.330511   2.144521   3.106632
    18  H    8.218398   8.482933   9.634971   2.129614   2.445309
    19  C    4.757181   4.437342   5.809646   2.517859   2.657183
    20  H    5.630635   5.248971   6.651464   2.708740   2.378944
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096195   0.000000
    18  H    1.096249   1.860369   0.000000
    19  C    3.786033   4.239114   4.646584   0.000000
    20  H    4.052676   4.735476   4.714756   1.098768   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.67D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.418162    0.223974   -0.004949
      2          6           0        0.737554   -1.010172    0.165658
      3          6           0       -0.660559   -1.052511    0.292770
      4          6           0       -1.435274    0.137106    0.294549
      5          6           0       -0.762118    1.363733    0.066237
      6          1           0        1.307819   -1.948165    0.188160
      7          1           0       -1.165274   -2.022530    0.400962
      8          1           0       -1.343763    2.293007   -0.004021
      9          6           0       -2.955509    0.074649    0.318577
     10          6           0       -3.687239   -0.523764   -0.635441
     11          1           0       -3.241384   -0.897494   -1.569245
     12          1           0       -3.444369    0.298978    1.282317
     13          1           0       -4.769421   -0.667855   -0.525053
     14          6           0        2.907249    0.322616   -0.146926
     15          1           0        3.284549    1.348296   -0.277430
     16          6           0        3.783852   -0.696007   -0.128755
     17          1           0        3.475242   -1.740284   -0.002712
     18          1           0        4.860248   -0.521299   -0.241050
     19          6           0        0.636881    1.407799   -0.060783
     20          1           0        1.138352    2.372808   -0.217547
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1387419      0.6961057      0.6159385
 Leave Link  202 at Mon Sep  1 17:10:52 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.8868116841 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=   20 SFac= 1.00D+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 17:10:53 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:10:53 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:10:53 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998438    0.055589    0.002555    0.004890 Ang=   6.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.196359318975    
 Leave Link  401 at Mon Sep  1 17:10:54 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.228027482623    
 DIIS: error= 2.17D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.228027482623     IErMin= 1 ErrMin= 2.17D-02
 ErrMax= 2.17D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-02 BMatP= 2.16D-02
 IDIUse=3 WtCom= 7.83D-01 WtEn= 2.17D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.33D-03 MaxDP=1.30D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.243567300735     Delta-E=       -0.015539818112 Rises=F Damp=F
 DIIS: error= 1.96D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.243567300735     IErMin= 2 ErrMin= 1.96D-02
 ErrMax= 1.96D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-02 BMatP= 2.16D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.000D+00 0.100D+01
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=7.83D-03 MaxDP=9.56D-02 DE=-1.55D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.271482639664     Delta-E=       -0.027915338929 Rises=F Damp=F
 DIIS: error= 1.21D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.271482639664     IErMin= 3 ErrMin= 1.21D-02
 ErrMax= 1.21D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 2.16D-02
 IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01
 Coeff-Com:  0.953D-01 0.368D+00 0.536D+00
 Coeff-En:   0.000D+00 0.258D+00 0.742D+00
 Coeff:      0.838D-01 0.355D+00 0.561D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.00D-03 MaxDP=6.63D-02 DE=-2.79D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.291191303426     Delta-E=       -0.019708663762 Rises=F Damp=F
 DIIS: error= 9.93D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.291191303426     IErMin= 4 ErrMin= 9.93D-03
 ErrMax= 9.93D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-03 BMatP= 1.95D-02
 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.93D-02
 Coeff-Com:  0.852D-02 0.190D+00 0.372D+00 0.429D+00
 Coeff-En:   0.000D+00 0.000D+00 0.128D+00 0.872D+00
 Coeff:      0.768D-02 0.171D+00 0.348D+00 0.473D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.70D-03 MaxDP=3.85D-02 DE=-1.97D-02 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.296694768844     Delta-E=       -0.005503465418 Rises=F Damp=F
 DIIS: error= 2.81D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.296694768844     IErMin= 5 ErrMin= 2.81D-03
 ErrMax= 2.81D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 4.63D-03
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02
 Coeff-Com: -0.197D-02 0.183D-01 0.537D-01 0.229D+00 0.701D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.406D-01 0.959D+00
 Coeff:     -0.191D-02 0.178D-01 0.522D-01 0.224D+00 0.708D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=4.07D-04 MaxDP=1.01D-02 DE=-5.50D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.297046770540     Delta-E=       -0.000352001696 Rises=F Damp=F
 DIIS: error= 5.91D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.297046770540     IErMin= 6 ErrMin= 5.91D-04
 ErrMax= 5.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 2.98D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.91D-03
 Coeff-Com: -0.137D-02-0.188D-03 0.980D-02 0.108D+00 0.423D+00 0.460D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.136D-02-0.187D-03 0.975D-02 0.108D+00 0.421D+00 0.463D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=1.91D-03 DE=-3.52D-04 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.297076752486     Delta-E=       -0.000029981946 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.297076752486     IErMin= 7 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 2.45D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com: -0.801D-03-0.435D-03 0.484D-02 0.606D-01 0.239D+00 0.278D+00
 Coeff-Com:  0.419D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.800D-03-0.435D-03 0.483D-02 0.605D-01 0.238D+00 0.277D+00
 Coeff:      0.420D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=4.33D-04 DE=-3.00D-05 OVMax= 0.00D+00

 Cycle   8  Pass 0  IDiag  1:
 E= -382.297077508698     Delta-E=       -0.000000756212 Rises=F Damp=F
 DIIS: error= 2.55D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.297077508698     IErMin= 8 ErrMin= 2.55D-05
 ErrMax= 2.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 6.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-03-0.139D-03 0.654D-03 0.103D-01 0.405D-01 0.521D-01
 Coeff-Com:  0.185D+00 0.712D+00
 Coeff:     -0.155D-03-0.139D-03 0.654D-03 0.103D-01 0.405D-01 0.521D-01
 Coeff:      0.185D+00 0.712D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=4.16D-06 MaxDP=1.00D-04 DE=-7.56D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -382.297035439311     Delta-E=        0.000042069387 Rises=F Damp=F
 DIIS: error= 7.09D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.297035439311     IErMin= 1 ErrMin= 7.09D-06
 ErrMax= 7.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-09 BMatP= 3.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=4.16D-06 MaxDP=1.00D-04 DE= 4.21D-05 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.297035435347     Delta-E=        0.000000003964 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.297035439311     IErMin= 1 ErrMin= 7.09D-06
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-09 BMatP= 3.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.587D+00 0.413D+00
 Coeff:      0.587D+00 0.413D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=3.13D-05 DE= 3.96D-09 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.297035444921     Delta-E=       -0.000000009574 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.297035444921     IErMin= 3 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 3.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D+00 0.186D+00 0.648D+00
 Coeff:      0.166D+00 0.186D+00 0.648D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=4.30D-07 MaxDP=9.52D-06 DE=-9.57D-09 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.297035445167     Delta-E=       -0.000000000245 Rises=F Damp=F
 DIIS: error= 7.43D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.297035445167     IErMin= 4 ErrMin= 7.43D-07
 ErrMax= 7.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-11 BMatP= 2.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-02 0.405D-01 0.359D+00 0.598D+00
 Coeff:      0.310D-02 0.405D-01 0.359D+00 0.598D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=3.68D-06 DE=-2.45D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.297035445219     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 2.94D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.297035445219     IErMin= 5 ErrMin= 2.94D-07
 ErrMax= 2.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-12 BMatP= 4.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-01 0.106D-01 0.171D+00 0.371D+00 0.458D+00
 Coeff:     -0.110D-01 0.106D-01 0.171D+00 0.371D+00 0.458D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=6.39D-08 MaxDP=1.05D-06 DE=-5.25D-11 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.297035445227     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 2.82D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.297035445227     IErMin= 6 ErrMin= 2.82D-08
 ErrMax= 2.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-14 BMatP= 7.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.415D-02 0.300D-02 0.546D-01 0.122D+00 0.173D+00 0.651D+00
 Coeff:     -0.415D-02 0.300D-02 0.546D-01 0.122D+00 0.173D+00 0.651D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=8.64D-09 MaxDP=1.90D-07 DE=-8.19D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.297035445     A.U. after   14 cycles
            NFock= 14  Conv=0.86D-08     -V/T= 2.0172
 KE= 3.758489308483D+02 PE=-1.776461260507D+03 EE= 5.724284825294D+02
 Leave Link  502 at Mon Sep  1 17:11:05 2014, MaxMem=   131072000 cpu:        11.8
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:11:06 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 17:11:06 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:11:09 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-3.31316889D-02-3.77770043D-02-3.68430202D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000007499   -0.000700063   -0.000117586
      2        6          -0.000756395    0.000428394   -0.000002204
      3        6          -0.002317799    0.000942980    0.003055498
      4        6           0.010931725    0.000877131   -0.014869006
      5        6          -0.000954397   -0.000283161    0.006477097
      6        1           0.000163577    0.000294720   -0.000057264
      7        1           0.000018304    0.000041803    0.000654545
      8        1          -0.000020679   -0.000172319    0.000637843
      9        6          -0.024076818   -0.000318239   -0.000035375
     10        6           0.003285275   -0.003302214    0.000023247
     11        1           0.001269136    0.000905836    0.002268589
     12        1           0.010156377    0.000189353    0.001462472
     13        1           0.001292810    0.000071941    0.000234342
     14        6          -0.000013051   -0.000099635    0.000019571
     15        1          -0.000131871    0.000045672   -0.000053788
     16        6           0.000008304    0.000202218    0.000076234
     17        1           0.000126520   -0.000008343    0.000092007
     18        1           0.000006846    0.000026723   -0.000026390
     19        6           0.000974100    0.000742219    0.000430880
     20        1           0.000030537    0.000114984   -0.000270713
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.024076818 RMS     0.004320789
 Leave Link  716 at Mon Sep  1 17:11:09 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007471524 RMS     0.001617831
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point     5 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14532D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00408   0.01007   0.01598   0.01834   0.01888
     Eigenvalues ---    0.01913   0.01933   0.01965   0.01983   0.02110
     Eigenvalues ---    0.02196   0.02683   0.02865   0.03221   0.04067
     Eigenvalues ---    0.04357   0.13653   0.14967   0.15589   0.15893
     Eigenvalues ---    0.15982   0.16000   0.16003   0.16010   0.16054
     Eigenvalues ---    0.16166   0.17664   0.20731   0.22005   0.22198
     Eigenvalues ---    0.23166   0.23896   0.25022   0.32387   0.32914
     Eigenvalues ---    0.33640   0.33774   0.33833   0.33906   0.33981
     Eigenvalues ---    0.34103   0.34128   0.34151   0.34234   0.34748
     Eigenvalues ---    0.38084   0.39580   0.41273   0.42612   0.44061
     Eigenvalues ---    0.46404   0.56398   0.629731000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.44130697D-03 EMin= 4.07538616D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.07157830 RMS(Int)=  0.01981604
 Iteration  2 RMS(Cart)=  0.03009683 RMS(Int)=  0.00215740
 Iteration  3 RMS(Cart)=  0.00111846 RMS(Int)=  0.00191724
 Iteration  4 RMS(Cart)=  0.00000255 RMS(Int)=  0.00191723
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00191723
 Iteration  1 RMS(Cart)=  0.00018693 RMS(Int)=  0.00010526
 Iteration  2 RMS(Cart)=  0.00010279 RMS(Int)=  0.00011757
 Iteration  3 RMS(Cart)=  0.00005652 RMS(Int)=  0.00013292
 Iteration  4 RMS(Cart)=  0.00003108 RMS(Int)=  0.00014314
 Iteration  5 RMS(Cart)=  0.00001709 RMS(Int)=  0.00014918
 Iteration  6 RMS(Cart)=  0.00000940 RMS(Int)=  0.00015261
 Iteration  7 RMS(Cart)=  0.00000517 RMS(Int)=  0.00015452
 Iteration  8 RMS(Cart)=  0.00000284 RMS(Int)=  0.00015558
 Iteration  9 RMS(Cart)=  0.00000156 RMS(Int)=  0.00015617
 Iteration 10 RMS(Cart)=  0.00000086 RMS(Int)=  0.00015650
 ITry= 1 IFail=0 DXMaxC= 5.45D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68278   0.00116   0.00000   0.00200   0.00166   2.68444
    R2        2.83287  -0.00017   0.00000  -0.00055  -0.00055   2.83232
    R3        2.68245   0.00110   0.00000   0.00352   0.00316   2.68562
    R4        2.65415  -0.00043   0.00000   0.00117   0.00118   2.65534
    R5        2.07486  -0.00027   0.00000  -0.00082  -0.00082   2.07405
    R6        2.68273  -0.00088   0.00000  -0.00509  -0.00473   2.67799
    R7        2.07645  -0.00016   0.00000  -0.00092  -0.00092   2.07553
    R8        2.67907   0.00029   0.00000   0.00248   0.00282   2.68189
    R9        2.87561  -0.00160   0.00000  -0.00410  -0.00410   2.87151
   R10        2.07595   0.00006   0.00000  -0.00054  -0.00054   2.07541
   R11        2.65591  -0.00057   0.00000  -0.00140  -0.00141   2.65449
   R12        2.53792  -0.00429   0.00000  -0.00917  -0.00917   2.52875
   R13        2.08565  -0.00046   0.00000  -0.00179  -0.00179   2.08386
   R14        2.07909  -0.00238   0.00000  -0.00761  -0.00761   2.07147
   R15        2.07359  -0.00020   0.00000  -0.00017  -0.00017   2.07342
   R16        2.07991  -0.00015   0.00000  -0.00045  -0.00045   2.07946
   R17        2.53981  -0.00029   0.00000  -0.00030  -0.00030   2.53951
   R18        2.07151  -0.00015   0.00000  -0.00049  -0.00049   2.07102
   R19        2.07161  -0.00002   0.00000  -0.00007  -0.00007   2.07154
   R20        2.07637  -0.00008   0.00000  -0.00008  -0.00008   2.07629
    A1        2.14695  -0.00019   0.00000  -0.00071  -0.00049   2.14646
    A2        2.05540   0.00037   0.00000   0.00274   0.00222   2.05762
    A3        2.08073  -0.00018   0.00000  -0.00184  -0.00162   2.07911
    A4        2.11100  -0.00004   0.00000   0.00036   0.00025   2.11125
    A5        2.08992   0.00019   0.00000   0.00000   0.00004   2.08996
    A6        2.08220  -0.00014   0.00000  -0.00028  -0.00024   2.08197
    A7        2.11540  -0.00091   0.00000  -0.00465  -0.00403   2.11136
    A8        2.08605   0.00066   0.00000   0.00492   0.00461   2.09066
    A9        2.08170   0.00025   0.00000  -0.00025  -0.00056   2.08115
   A10        2.05524   0.00188   0.00000   0.01167   0.00900   2.06423
   A11        2.10692  -0.00187   0.00000   0.01213   0.00801   2.11493
   A12        2.10879   0.00054   0.00000  -0.00068  -0.00481   2.10398
   A13        2.08380   0.00053   0.00000   0.00316   0.00286   2.08667
   A14        2.11102  -0.00070   0.00000  -0.00419  -0.00362   2.10740
   A15        2.08833   0.00017   0.00000   0.00109   0.00079   2.08912
   A16        2.15482   0.00019   0.00000   0.02438   0.01483   2.16966
   A17        2.03527  -0.00107   0.00000   0.00048  -0.00910   2.02617
   A18        2.05955   0.00276   0.00000   0.03707   0.02757   2.08712
   A19        2.13351  -0.00030   0.00000  -0.00264  -0.00264   2.13086
   A20        2.12279  -0.00017   0.00000  -0.00010  -0.00011   2.12268
   A21        2.02689   0.00047   0.00000   0.00274   0.00273   2.02962
   A22        1.99661   0.00005   0.00000   0.00016   0.00016   1.99677
   A23        2.21021  -0.00011   0.00000  -0.00005  -0.00005   2.21017
   A24        2.07636   0.00005   0.00000  -0.00012  -0.00012   2.07624
   A25        2.14116  -0.00004   0.00000   0.00002   0.00002   2.14118
   A26        2.11560   0.00002   0.00000  -0.00015  -0.00015   2.11545
   A27        2.02643   0.00003   0.00000   0.00012   0.00012   2.02655
   A28        2.11550  -0.00045   0.00000  -0.00088  -0.00104   2.11447
   A29        2.07930   0.00029   0.00000  -0.00019  -0.00014   2.07916
   A30        2.08832   0.00016   0.00000   0.00117   0.00123   2.08955
    D1       -3.14018  -0.00001   0.00000   0.00192   0.00189  -3.13829
    D2       -0.01028   0.00019   0.00000   0.00982   0.00986  -0.00041
    D3       -0.01476   0.00042   0.00000   0.01647   0.01642   0.00166
    D4        3.11514   0.00062   0.00000   0.02438   0.02439   3.13953
    D5        3.13609   0.00016   0.00000   0.00535   0.00532   3.14140
    D6       -0.00554   0.00014   0.00000   0.00286   0.00283  -0.00271
    D7        0.01089  -0.00028   0.00000  -0.00945  -0.00942   0.00148
    D8       -3.13074  -0.00030   0.00000  -0.01193  -0.01190   3.14055
    D9        0.01452  -0.00033   0.00000  -0.01156  -0.01155   0.00297
   D10       -3.11504  -0.00056   0.00000  -0.02095  -0.02082  -3.13586
   D11        3.14057   0.00008   0.00000   0.00244   0.00241  -3.14021
   D12        0.01101  -0.00015   0.00000  -0.00696  -0.00685   0.00416
   D13       -0.03271   0.00074   0.00000   0.02413   0.02416  -0.00855
   D14        3.11748   0.00072   0.00000   0.01969   0.01985   3.13733
   D15        3.12052   0.00054   0.00000   0.01625   0.01622   3.13675
   D16       -0.01247   0.00052   0.00000   0.01182   0.01191  -0.00056
   D17        0.07843  -0.00185   0.00000  -0.06749  -0.06789   0.01053
   D18        3.05397   0.00193   0.00000   0.08812   0.08905  -3.14017
   D19       -3.07174  -0.00182   0.00000  -0.06304  -0.06358  -3.13532
   D20       -0.09620   0.00196   0.00000   0.09257   0.09336  -0.00284
   D21        3.07172   0.00173   0.00000   0.06355   0.06382   3.13554
   D22       -0.07850   0.00193   0.00000   0.07225   0.07260  -0.00590
   D23        0.09636  -0.00182   0.00000  -0.09352  -0.09337   0.00300
   D24       -3.05386  -0.00162   0.00000  -0.08481  -0.08459  -3.13844
   D25       -1.04720  -0.00465   0.00000   0.00000   0.00001  -1.04719
   D26        1.81296   0.00345   0.00000   0.25967   0.25795   2.07090
   D27        1.92323  -0.00064   0.00000   0.16163   0.16186   2.08508
   D28       -1.49980   0.00747   0.00000   0.42130   0.41980  -1.08000
   D29        0.03321  -0.00095   0.00000  -0.03420  -0.03400  -0.00079
   D30       -3.12048  -0.00071   0.00000  -0.02477  -0.02469   3.13801
   D31       -3.11703  -0.00074   0.00000  -0.02547  -0.02520   3.14096
   D32        0.01246  -0.00050   0.00000  -0.01604  -0.01589  -0.00343
   D33       -0.14246   0.00265   0.00000   0.13096   0.13262  -0.00984
   D34        2.99870   0.00493   0.00000   0.13803   0.13968   3.13838
   D35       -2.99897  -0.00498   0.00000  -0.12655  -0.12820  -3.12717
   D36        0.14219  -0.00270   0.00000  -0.11949  -0.12114   0.02105
   D37        0.00015  -0.00004   0.00000   0.00068   0.00068   0.00083
   D38       -3.14148  -0.00002   0.00000   0.00373   0.00373  -3.13775
   D39       -3.14148  -0.00005   0.00000  -0.00191  -0.00191   3.13979
   D40        0.00007  -0.00003   0.00000   0.00114   0.00114   0.00122
         Item               Value     Threshold  Converged?
 Maximum Force            0.007934     0.000450     NO 
 RMS     Force            0.001453     0.000300     NO 
 Maximum Displacement     0.545027     0.001800     NO 
 RMS     Displacement     0.096122     0.001200     NO 
 Predicted change in Energy=-5.234195D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:11:09 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        0.329849   -1.406325    0.126808
      2          6           0       -0.899523   -0.796474   -0.240167
      3          6           0       -1.066562    0.596632   -0.164102
      4          6           0       -0.017021    1.433236    0.290678
      5          6           0        1.214067    0.828947    0.655873
      6          1           0       -1.732369   -1.418677   -0.592052
      7          1           0       -2.024150    1.048104   -0.456529
      8          1           0        2.043583    1.457968    1.005741
      9          6           0       -0.193204    2.940083    0.376528
     10          6           0       -0.479099    3.726814   -0.667496
     11          1           0       -0.599633    3.328007   -1.681413
     12          1           0       -0.094411    3.383452    1.381356
     13          1           0       -0.599855    4.811476   -0.554403
     14          6           0        0.558754   -2.886006    0.059422
     15          1           0        1.562769   -3.205706    0.376645
     16          6           0       -0.325433   -3.816937   -0.337459
     17          1           0       -1.341375   -3.567102   -0.663827
     18          1           0       -0.063160   -4.881257   -0.348447
     19          6           0        1.382672   -0.563219    0.574526
     20          1           0        2.344100   -1.013017    0.858316
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420544   0.000000
     3  C    2.458948   1.405145   0.000000
     4  C    2.865358   2.456056   1.417134   0.000000
     5  C    2.461339   2.812854   2.434666   1.419193   0.000000
     6  H    2.183955   1.097540   2.165158   3.443115   3.910322
     7  H    3.450480   2.171190   1.098324   2.176054   3.430964
     8  H    3.451605   3.911095   3.432701   2.181287   1.098258
     9  C    4.384883   3.852409   2.558671   1.519539   2.552516
    10  C    5.256846   4.562839   3.224370   2.528263   3.607734
    11  H    5.152426   4.379322   3.159219   2.796200   3.872688
    12  H    4.969492   4.555143   3.331649   2.235825   2.960395
    13  H    6.323721   5.624736   4.258528   3.530774   4.540443
    14  C    1.498798   2.565632   3.849725   4.363581   3.819171
    15  H    2.195514   3.499677   4.654413   4.901316   4.059308
    16  C    2.540864   3.076075   4.478717   5.296601   4.994097
    17  H    2.843774   2.837446   4.202609   5.260073   5.253298
    18  H    3.529231   4.170932   5.572078   6.346922   5.936867
    19  C    1.421166   2.434450   2.808838   2.454698   1.404697
    20  H    2.178761   3.431420   3.907547   3.446920   2.170435
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487672   0.000000
     8  H    5.008577   4.341966   0.000000
     9  C    4.722920   2.761509   2.756045   0.000000
    10  C    5.296457   3.099544   3.783029   1.338159   0.000000
    11  H    5.000081   2.954241   4.207663   2.133258   1.096176
    12  H    5.444051   3.543383   2.901654   1.102731   2.112742
    13  H    6.332363   4.025067   4.546189   2.129345   1.097208
    14  C    2.797627   4.734429   4.687253   5.882967   6.733122
    15  H    3.871664   5.626283   4.730412   6.391725   7.302005
    16  C    2.792120   5.154458   5.936416   6.795923   7.552530
    17  H    2.184892   4.670041   6.284642   6.689102   7.344708
    18  H    3.851631   6.246157   6.816007   7.855944   8.624017
    19  C    3.434559   3.907156   2.169780   3.846519   4.838718
    20  H    4.345772   5.005861   2.493554   4.721973   5.724033
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.104654   0.000000
    13  H    1.863017   2.458026   0.000000
    14  C    6.556395   6.440515   7.808354   0.000000
    15  H    7.183382   6.868238   8.355776   1.100402   0.000000
    16  C    7.275411   7.406301   8.635501   1.343850   2.109231
    17  H    7.009149   7.351727   8.412038   2.144172   3.106001
    18  H    8.334063   8.443850   9.709765   2.129357   2.444764
    19  C    4.915326   4.290567   5.838856   2.517838   2.655998
    20  H    5.827544   5.054587   6.677377   2.708095   2.377051
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095934   0.000000
    18  H    1.096214   1.860189   0.000000
    19  C    3.786293   4.239960   4.646262   0.000000
    20  H    4.051944   4.735292   4.713221   1.098726   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.37D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.425666    0.221275   -0.013671
      2          6           0        0.741886   -1.012794    0.152042
      3          6           0       -0.658954   -1.055220    0.253432
      4          6           0       -1.430063    0.132713    0.203682
      5          6           0       -0.751726    1.367896    0.035484
      6          1           0        1.312183   -1.949378    0.198561
      7          1           0       -1.168048   -2.020531    0.377174
      8          1           0       -1.329030    2.300992   -0.011654
      9          6           0       -2.945004    0.092395    0.314709
     10          6           0       -3.746429   -0.561596   -0.534221
     11          1           0       -3.354433   -1.118628   -1.393090
     12          1           0       -3.382801    0.628376    1.173239
     13          1           0       -4.836613   -0.563582   -0.410288
     14          6           0        2.916709    0.318607   -0.130772
     15          1           0        3.297101    1.343666   -0.255031
     16          6           0        3.792054   -0.700433   -0.095229
     17          1           0        3.480674   -1.743996    0.027616
     18          1           0        4.870498   -0.526249   -0.186357
     19          6           0        0.648280    1.409574   -0.071382
     20          1           0        1.155950    2.374829   -0.204616
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2030558      0.6924304      0.6093781
 Leave Link  202 at Mon Sep  1 17:11:09 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.5896709652 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=   20 SFac= 1.00D+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 17:11:09 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:11:09 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:11:09 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999935    0.011239   -0.001187    0.001266 Ang=   1.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.201330060529    
 Leave Link  401 at Mon Sep  1 17:11:10 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.284361023542    
 DIIS: error= 8.12D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.284361023542     IErMin= 1 ErrMin= 8.12D-03
 ErrMax= 8.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-03 BMatP= 4.92D-03
 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.12D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 GapD=    0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.57D-03 MaxDP=6.32D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.301718396461     Delta-E=       -0.017357372919 Rises=F Damp=F
 DIIS: error= 1.06D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.301718396461     IErMin= 2 ErrMin= 1.06D-03
 ErrMax= 1.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-05 BMatP= 4.92D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02
 Coeff-Com: -0.119D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.117D+00 0.112D+01
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=5.08D-04 MaxDP=8.64D-03 DE=-1.74D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302009998907     Delta-E=       -0.000291602446 Rises=F Damp=F
 DIIS: error= 3.43D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302009998907     IErMin= 3 ErrMin= 3.43D-04
 ErrMax= 3.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 7.08D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03
 Coeff-Com: -0.336D-01 0.294D+00 0.740D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.335D-01 0.293D+00 0.741D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=8.14D-05 MaxDP=2.13D-03 DE=-2.92D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302012063040     Delta-E=       -0.000002064133 Rises=F Damp=F
 DIIS: error= 3.16D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302012063040     IErMin= 4 ErrMin= 3.16D-04
 ErrMax= 3.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 3.99D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03
 Coeff-Com: -0.188D-02 0.306D-02 0.459D+00 0.540D+00
 Coeff-En:   0.000D+00 0.000D+00 0.401D+00 0.599D+00
 Coeff:     -0.187D-02 0.305D-02 0.459D+00 0.540D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=4.02D-05 MaxDP=1.02D-03 DE=-2.06D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302015865556     Delta-E=       -0.000003802517 Rises=F Damp=F
 DIIS: error= 3.18D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302015865556     IErMin= 5 ErrMin= 3.18D-05
 ErrMax= 3.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-08 BMatP= 2.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-02-0.147D-01 0.144D+00 0.214D+00 0.656D+00
 Coeff:      0.106D-02-0.147D-01 0.144D+00 0.214D+00 0.656D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=8.21D-06 MaxDP=1.83D-04 DE=-3.80D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.301976979813     Delta-E=        0.000038885744 Rises=F Damp=F
 DIIS: error= 2.45D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.301976979813     IErMin= 1 ErrMin= 2.45D-05
 ErrMax= 2.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=8.21D-06 MaxDP=1.83D-04 DE= 3.89D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.301976919186     Delta-E=        0.000000060627 Rises=F Damp=F
 DIIS: error= 4.43D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.301976979813     IErMin= 1 ErrMin= 2.45D-05
 ErrMax= 4.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 2.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.643D+00 0.357D+00
 Coeff:      0.643D+00 0.357D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=5.46D-06 MaxDP=1.60D-04 DE= 6.06D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.301977008611     Delta-E=       -0.000000089425 Rises=F Damp=F
 DIIS: error= 2.85D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.301977008611     IErMin= 3 ErrMin= 2.85D-06
 ErrMax= 2.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 2.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D+00 0.165D+00 0.558D+00
 Coeff:      0.277D+00 0.165D+00 0.558D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=6.08D-07 MaxDP=1.17D-05 DE=-8.94D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.301977009086     Delta-E=       -0.000000000475 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.301977009086     IErMin= 4 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-11 BMatP= 4.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.454D-02 0.323D-02 0.294D+00 0.708D+00
 Coeff:     -0.454D-02 0.323D-02 0.294D+00 0.708D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=2.03D-07 MaxDP=4.61D-06 DE=-4.75D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.301977009178     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 2.77D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.301977009178     IErMin= 5 ErrMin= 2.77D-07
 ErrMax= 2.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 7.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.992D-02-0.270D-02 0.144D+00 0.384D+00 0.485D+00
 Coeff:     -0.992D-02-0.270D-02 0.144D+00 0.384D+00 0.485D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=5.16D-08 MaxDP=9.83D-07 DE=-9.22D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.301977009183     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 8.32D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.301977009183     IErMin= 6 ErrMin= 8.32D-08
 ErrMax= 8.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-13 BMatP= 4.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.469D-02-0.178D-02 0.429D-01 0.124D+00 0.256D+00 0.584D+00
 Coeff:     -0.469D-02-0.178D-02 0.429D-01 0.124D+00 0.256D+00 0.584D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=3.11D-07 DE=-5.12D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.301977009184     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.301977009184     IErMin= 7 ErrMin= 2.27D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-14 BMatP= 3.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-02-0.659D-03 0.515D-02 0.194D-01 0.758D-01 0.306D+00
 Coeff-Com:  0.596D+00
 Coeff:     -0.134D-02-0.659D-03 0.515D-02 0.194D-01 0.758D-01 0.306D+00
 Coeff:      0.596D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=5.50D-09 MaxDP=9.33D-08 DE=-5.68D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.301977009     A.U. after   12 cycles
            NFock= 12  Conv=0.55D-08     -V/T= 2.0172
 KE= 3.758477670274D+02 PE=-1.775848996410D+03 EE= 5.721095814079D+02
 Leave Link  502 at Mon Sep  1 17:11:22 2014, MaxMem=   131072000 cpu:        11.5
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:11:22 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 17:11:22 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:11:25 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-3.73977771D-02 7.14803572D-03 9.66946853D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000218271   -0.000040421   -0.000160924
      2        6           0.000193050    0.000483640   -0.000376151
      3        6          -0.000074389   -0.000344298   -0.001317997
      4        6           0.001900010    0.002687895   -0.000617691
      5        6          -0.001340118   -0.000168620    0.002297413
      6        1          -0.000104499   -0.000061437    0.000041368
      7        1          -0.000179301   -0.000078408    0.000106754
      8        1           0.000051166    0.000222764    0.000190945
      9        6          -0.002143024   -0.003457991    0.001827734
     10        6          -0.001287276    0.000919633   -0.000564032
     11        1           0.000179585   -0.000332625   -0.000572846
     12        1           0.003534938   -0.000298942   -0.000745546
     13        1          -0.000268552   -0.000354652    0.000013866
     14        6          -0.000162116    0.000039343    0.000213562
     15        1           0.000046131    0.000007689   -0.000040202
     16        6          -0.000006335   -0.000081851    0.000153133
     17        1          -0.000028826    0.000030292   -0.000033813
     18        1           0.000026889    0.000013404   -0.000132427
     19        6          -0.000100209    0.000730286   -0.000279772
     20        1          -0.000018855    0.000084301   -0.000003376
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003534938 RMS     0.000984060
 Leave Link  716 at Mon Sep  1 17:11:25 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003499379 RMS     0.000669496
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point     5 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .62773D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -4.94D-03 DEPred=-5.23D-03 R= 9.44D-01
 TightC=F SS=  1.41D+00  RLast= 6.29D-01 DXNew= 2.4000D+00 1.8858D+00
 Trust test= 9.44D-01 RLast= 6.29D-01 DXMaxT set to 1.89D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00407   0.01169   0.01595   0.01821   0.01876
     Eigenvalues ---    0.01888   0.01932   0.01961   0.01979   0.02109
     Eigenvalues ---    0.02178   0.02650   0.02862   0.03226   0.04071
     Eigenvalues ---    0.04328   0.13665   0.15132   0.15602   0.15927
     Eigenvalues ---    0.15983   0.16000   0.16003   0.16012   0.16061
     Eigenvalues ---    0.16171   0.17696   0.20906   0.22010   0.22213
     Eigenvalues ---    0.23250   0.23962   0.25028   0.32341   0.32867
     Eigenvalues ---    0.33640   0.33771   0.33834   0.33897   0.33975
     Eigenvalues ---    0.34103   0.34127   0.34151   0.34311   0.34845
     Eigenvalues ---    0.38119   0.39572   0.41285   0.42654   0.44166
     Eigenvalues ---    0.46415   0.56397   0.630321000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.00945606D-04 EMin= 4.07266434D-03
 Quartic linear search produced a step of  0.46471.
 Iteration  1 RMS(Cart)=  0.04459900 RMS(Int)=  0.00276931
 Iteration  2 RMS(Cart)=  0.00290347 RMS(Int)=  0.00135438
 Iteration  3 RMS(Cart)=  0.00001144 RMS(Int)=  0.00135433
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00135433
 Iteration  1 RMS(Cart)=  0.00016818 RMS(Int)=  0.00009605
 Iteration  2 RMS(Cart)=  0.00009266 RMS(Int)=  0.00010727
 Iteration  3 RMS(Cart)=  0.00005105 RMS(Int)=  0.00012131
 Iteration  4 RMS(Cart)=  0.00002812 RMS(Int)=  0.00013067
 Iteration  5 RMS(Cart)=  0.00001549 RMS(Int)=  0.00013621
 Iteration  6 RMS(Cart)=  0.00000854 RMS(Int)=  0.00013937
 Iteration  7 RMS(Cart)=  0.00000470 RMS(Int)=  0.00014113
 Iteration  8 RMS(Cart)=  0.00000259 RMS(Int)=  0.00014211
 Iteration  9 RMS(Cart)=  0.00000143 RMS(Int)=  0.00014266
 Iteration 10 RMS(Cart)=  0.00000079 RMS(Int)=  0.00014296
 ITry= 1 IFail=0 DXMaxC= 2.90D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68444  -0.00018   0.00077  -0.00098  -0.00043   2.68401
    R2        2.83232  -0.00003  -0.00026  -0.00007  -0.00032   2.83199
    R3        2.68562   0.00035   0.00147  -0.00032   0.00092   2.68654
    R4        2.65534  -0.00064   0.00055  -0.00242  -0.00187   2.65347
    R5        2.07405   0.00010  -0.00038   0.00076   0.00038   2.07443
    R6        2.67799   0.00054  -0.00220   0.00389   0.00193   2.67992
    R7        2.07553   0.00010  -0.00043   0.00068   0.00026   2.07579
    R8        2.68189  -0.00112   0.00131  -0.00452  -0.00299   2.67890
    R9        2.87151  -0.00350  -0.00190  -0.01344  -0.01534   2.85617
   R10        2.07541   0.00023  -0.00025   0.00089   0.00064   2.07605
   R11        2.65449  -0.00057  -0.00066  -0.00104  -0.00170   2.65279
   R12        2.52875   0.00131  -0.00426   0.00716   0.00290   2.53165
   R13        2.08386  -0.00048  -0.00083  -0.00139  -0.00222   2.08164
   R14        2.07147   0.00063  -0.00354   0.00570   0.00216   2.07364
   R15        2.07342  -0.00032  -0.00008  -0.00117  -0.00125   2.07218
   R16        2.07946   0.00003  -0.00021   0.00031   0.00010   2.07956
   R17        2.53951   0.00003  -0.00014   0.00031   0.00018   2.53969
   R18        2.07102   0.00004  -0.00023   0.00037   0.00014   2.07115
   R19        2.07154  -0.00001  -0.00003   0.00000  -0.00003   2.07151
   R20        2.07629  -0.00005  -0.00004  -0.00012  -0.00016   2.07614
    A1        2.14646  -0.00011  -0.00023  -0.00035  -0.00043   2.14602
    A2        2.05762   0.00006   0.00103  -0.00029   0.00037   2.05798
    A3        2.07911   0.00005  -0.00075   0.00064   0.00003   2.07914
    A4        2.11125  -0.00022   0.00012  -0.00122  -0.00123   2.11001
    A5        2.08996   0.00011   0.00002  -0.00009  -0.00006   2.08990
    A6        2.08197   0.00010  -0.00011   0.00135   0.00125   2.08322
    A7        2.11136  -0.00020  -0.00187   0.00088  -0.00064   2.11073
    A8        2.09066  -0.00002   0.00214  -0.00128   0.00066   2.09132
    A9        2.08115   0.00022  -0.00026   0.00043  -0.00003   2.08112
   A10        2.06423   0.00056   0.00418   0.00000   0.00213   2.06636
   A11        2.11493  -0.00047   0.00372   0.00015   0.00096   2.11589
   A12        2.10398  -0.00008  -0.00224  -0.00011  -0.00520   2.09878
   A13        2.08667   0.00005   0.00133  -0.00114  -0.00001   2.08666
   A14        2.10740  -0.00037  -0.00168  -0.00114  -0.00250   2.10489
   A15        2.08912   0.00032   0.00037   0.00228   0.00244   2.09156
   A16        2.16966  -0.00063   0.00689  -0.00328  -0.00312   2.16654
   A17        2.02617  -0.00032  -0.00423   0.00151  -0.00935   2.01683
   A18        2.08712   0.00096   0.01281   0.00198   0.00788   2.09500
   A19        2.13086  -0.00020  -0.00123  -0.00186  -0.00320   2.12767
   A20        2.12268   0.00011  -0.00005   0.00192   0.00176   2.12445
   A21        2.02962   0.00009   0.00127   0.00011   0.00127   2.03089
   A22        1.99677  -0.00001   0.00008  -0.00016  -0.00009   1.99668
   A23        2.21017   0.00000  -0.00002   0.00012   0.00009   2.21026
   A24        2.07624   0.00001  -0.00006   0.00006   0.00000   2.07624
   A25        2.14118  -0.00004   0.00001  -0.00030  -0.00030   2.14089
   A26        2.11545   0.00004  -0.00007   0.00031   0.00024   2.11569
   A27        2.02655   0.00000   0.00006   0.00001   0.00006   2.02661
   A28        2.11447   0.00018  -0.00048   0.00188   0.00127   2.11574
   A29        2.07916  -0.00002  -0.00006  -0.00036  -0.00039   2.07877
   A30        2.08955  -0.00016   0.00057  -0.00151  -0.00090   2.08866
    D1       -3.13829  -0.00008   0.00088  -0.00711  -0.00626   3.13864
    D2       -0.00041   0.00004   0.00458   0.00334   0.00796   0.00754
    D3        0.00166  -0.00001   0.00763  -0.00347   0.00413   0.00579
    D4        3.13953   0.00012   0.01134   0.00698   0.01835  -3.12531
    D5        3.14140  -0.00002   0.00247   0.00650   0.00896  -3.13282
    D6       -0.00271   0.00006   0.00132   0.01359   0.01490   0.01219
    D7        0.00148  -0.00010  -0.00438   0.00282  -0.00155  -0.00007
    D8        3.14055  -0.00002  -0.00553   0.00991   0.00439  -3.13825
    D9        0.00297   0.00001  -0.00537   0.00157  -0.00383  -0.00086
   D10       -3.13586  -0.00007  -0.00967  -0.00402  -0.01365   3.13368
   D11       -3.14021   0.00009   0.00112   0.00506   0.00615  -3.13405
   D12        0.00416   0.00000  -0.00319  -0.00053  -0.00367   0.00048
   D13       -0.00855   0.00016   0.01123   0.01007   0.02135   0.01280
   D14        3.13733   0.00010   0.00923   0.00178   0.01112  -3.13473
   D15        3.13675   0.00004   0.00754  -0.00034   0.00720  -3.13924
   D16       -0.00056  -0.00002   0.00553  -0.00863  -0.00304  -0.00359
   D17        0.01053  -0.00031  -0.03155  -0.01426  -0.04615  -0.03561
   D18       -3.14017  -0.00005   0.04138  -0.00884   0.03320  -3.10696
   D19       -3.13532  -0.00025  -0.02955  -0.00602  -0.03597   3.11189
   D20       -0.00284   0.00002   0.04339  -0.00060   0.04338   0.04054
   D21        3.13554   0.00022   0.02966   0.00407   0.03391  -3.11374
   D22       -0.00590   0.00032   0.03374   0.01233   0.04631   0.04041
   D23        0.00300  -0.00004  -0.04339  -0.00132  -0.04467  -0.04168
   D24       -3.13844   0.00006  -0.03931   0.00694  -0.03227   3.11247
   D25       -1.04719   0.00154   0.00000   0.00000   0.00000  -1.04719
   D26        2.07090   0.00245   0.11987   0.01076   0.12918   2.20008
   D27        2.08508   0.00181   0.07522   0.00555   0.08085   2.16594
   D28       -1.08000   0.00272   0.19508   0.01631   0.21003  -0.86997
   D29       -0.00079  -0.00017  -0.01580  -0.00618  -0.02190  -0.02269
   D30        3.13801  -0.00009  -0.01147  -0.00055  -0.01202   3.12600
   D31        3.14096  -0.00008  -0.01171   0.00210  -0.00946   3.13149
   D32       -0.00343   0.00001  -0.00738   0.00772   0.00042  -0.00301
   D33       -0.00984   0.00026   0.06163   0.00874   0.07142   0.06158
   D34        3.13838   0.00019   0.06491  -0.02235   0.04362  -3.10119
   D35       -3.12717  -0.00066  -0.05958  -0.00237  -0.06300   3.09302
   D36        0.02105  -0.00074  -0.05630  -0.03345  -0.09080  -0.06974
   D37        0.00083  -0.00002   0.00032  -0.00218  -0.00187  -0.00104
   D38       -3.13775  -0.00016   0.00173  -0.00904  -0.00731   3.13813
   D39        3.13979   0.00006  -0.00089   0.00520   0.00431  -3.13908
   D40        0.00122  -0.00008   0.00053  -0.00166  -0.00113   0.00009
         Item               Value     Threshold  Converged?
 Maximum Force            0.003499     0.000450     NO 
 RMS     Force            0.000628     0.000300     NO 
 Maximum Displacement     0.289655     0.001800     NO 
 RMS     Displacement     0.045465     0.001200     NO 
 Predicted change in Energy=-6.613856D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:11:25 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        0.329367   -1.405089    0.125012
      2          6           0       -0.894540   -0.796100   -0.260319
      3          6           0       -1.059936    0.596581   -0.191464
      4          6           0       -0.004854    1.435110    0.249928
      5          6           0        1.209058    0.830466    0.662782
      6          1           0       -1.727806   -1.420525   -0.607876
      7          1           0       -2.016287    1.048461   -0.487795
      8          1           0        2.029599    1.460132    1.033122
      9          6           0       -0.189699    2.930461    0.368874
     10          6           0       -0.511592    3.731943   -0.655231
     11          1           0       -0.720649    3.336884   -1.657397
     12          1           0        0.058868    3.363385    1.350821
     13          1           0       -0.599453    4.817985   -0.531893
     14          6           0        0.554902   -2.885758    0.073694
     15          1           0        1.551739   -3.205808    0.412641
     16          6           0       -0.322177   -3.816806   -0.338700
     17          1           0       -1.329425   -3.565968   -0.690502
     18          1           0       -0.061039   -4.881440   -0.342156
     19          6           0        1.375709   -0.561400    0.588110
     20          1           0        2.328215   -1.012512    0.898350
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420315   0.000000
     3  C    2.457032   1.404157   0.000000
     4  C    2.862523   2.455644   1.418152   0.000000
     5  C    2.461861   2.814774   2.435729   1.417612   0.000000
     6  H    2.183878   1.097741   2.165218   3.443696   3.912378
     7  H    3.449280   2.170822   1.098460   2.177062   3.431356
     8  H    3.453251   3.913331   3.433739   2.180142   1.098598
     9  C    4.373316   3.844468   2.553093   1.511420   2.540252
    10  C    5.263563   4.561335   3.216559   2.520226   3.621652
    11  H    5.173570   4.366190   3.126233   2.786933   3.922898
    12  H    4.930935   4.561367   3.359399   2.221321   2.865661
    13  H    6.326206   5.628390   4.260069   3.522590   4.538531
    14  C    1.498626   2.564979   3.847688   4.360538   3.819067
    15  H    2.195339   3.499121   4.652307   4.897711   4.058511
    16  C    2.540850   3.075453   4.477048   5.294318   4.994476
    17  H    2.843598   2.836610   4.201010   5.258296   5.253942
    18  H    3.529260   4.170303   5.570388   6.344488   5.937080
    19  C    1.421655   2.434942   2.807316   2.450791   1.403795
    20  H    2.178890   3.431544   3.905950   3.443038   2.169003
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.488682   0.000000
     8  H    5.010903   4.341873   0.000000
     9  C    4.717085   2.759027   2.743789   0.000000
    10  C    5.294275   3.081106   3.803856   1.339694   0.000000
    11  H    4.974816   2.878111   4.280766   2.133743   1.097321
    12  H    5.469414   3.611876   2.758095   1.101557   2.117900
    13  H    6.340187   4.027242   4.542727   2.131203   1.096548
    14  C    2.796819   4.733325   4.688496   5.871113   6.742605
    15  H    3.870930   5.624980   4.731209   6.378739   7.316425
    16  C    2.791131   5.153937   5.937914   6.785560   7.557757
    17  H    2.183680   4.669671   6.286144   6.680183   7.343678
    18  H    3.850539   6.245634   6.817455   7.845248   8.630840
    19  C    3.435154   3.905748   2.170760   3.832970   4.851866
    20  H    4.345859   5.004369   2.494253   4.708213   5.743516
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.107687   0.000000
    13  H    1.864164   2.468575   0.000000
    14  C    6.583691   6.397569   7.813254   0.000000
    15  H    7.228805   6.801701   8.360683   1.100455   0.000000
    16  C    7.285123   7.386124   8.641402   1.343944   2.109358
    17  H    6.996775   7.355970   8.417167   2.144147   3.106082
    18  H    8.349000   8.417701   9.716210   2.129568   2.445100
    19  C    4.963229   4.209482   5.838961   2.518132   2.656062
    20  H    5.894460   4.950064   6.679186   2.708090   2.376842
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096008   0.000000
    18  H    1.096198   1.860272   0.000000
    19  C    3.786748   4.240286   4.646761   0.000000
    20  H    4.052029   4.735284   4.713385   1.098644   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.15D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.425069    0.220030   -0.016735
      2          6           0        0.740346   -1.013230    0.149155
      3          6           0       -0.659964   -1.053203    0.245033
      4          6           0       -1.430496    0.134562    0.163490
      5          6           0       -0.750735    1.371013    0.026608
      6          1           0        1.311146   -1.948691    0.213465
      7          1           0       -1.171067   -2.016157    0.379600
      8          1           0       -1.327560    2.305205   -0.011808
      9          6           0       -2.934487    0.104634    0.310139
     10          6           0       -3.754761   -0.583466   -0.495124
     11          1           0       -3.373764   -1.228381   -1.297021
     12          1           0       -3.350795    0.778461    1.075694
     13          1           0       -4.844158   -0.547462   -0.375394
     14          6           0        2.916973    0.316705   -0.120451
     15          1           0        3.299056    1.342017   -0.237708
     16          6           0        3.791028   -0.703645   -0.087297
     17          1           0        3.477364   -1.747815    0.024757
     18          1           0        4.869962   -0.530623   -0.174563
     19          6           0        0.648840    1.409638   -0.075077
     20          1           0        1.158937    2.375208   -0.195467
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2176927      0.6937937      0.6087978
 Leave Link  202 at Mon Sep  1 17:11:25 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.8648086892 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=   20 SFac= 1.00D+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 17:11:25 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:11:25 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:11:26 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985    0.005512   -0.000253    0.000302 Ang=   0.63 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.201813246890    
 Leave Link  401 at Mon Sep  1 17:11:26 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.298368175000    
 DIIS: error= 4.18D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.298368175000     IErMin= 1 ErrMin= 4.18D-03
 ErrMax= 4.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.14D-03
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.18D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 GapD=    0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.75D-03 MaxDP=3.02D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302554336553     Delta-E=       -0.004186161553 Rises=F Damp=F
 DIIS: error= 5.61D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302554336553     IErMin= 2 ErrMin= 5.61D-04
 ErrMax= 5.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 1.14D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.61D-03
 Coeff-Com: -0.116D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.115D+00 0.112D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.74D-04 MaxDP=4.19D-03 DE=-4.19D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302613362006     Delta-E=       -0.000059025454 Rises=F Damp=F
 DIIS: error= 6.44D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302613362006     IErMin= 2 ErrMin= 5.61D-04
 ErrMax= 6.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 2.00D-05
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03
 Coeff-Com: -0.739D-01 0.662D+00 0.412D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.734D-01 0.657D+00 0.416D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.24D-05 MaxDP=1.97D-03 DE=-5.90D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302630982779     Delta-E=       -0.000017620773 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302630982779     IErMin= 4 ErrMin= 1.55D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-07 BMatP= 1.45D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
 Coeff-Com: -0.874D-02 0.619D-01 0.193D+00 0.754D+00
 Coeff-En:   0.000D+00 0.000D+00 0.941D-02 0.991D+00
 Coeff:     -0.873D-02 0.618D-01 0.193D+00 0.754D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.19D-05 MaxDP=4.35D-04 DE=-1.76D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302631951874     Delta-E=       -0.000000969095 Rises=F Damp=F
 DIIS: error= 2.66D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302631951874     IErMin= 5 ErrMin= 2.66D-05
 ErrMax= 2.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-08 BMatP= 7.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-03-0.612D-02 0.703D-01 0.364D+00 0.572D+00
 Coeff:     -0.206D-03-0.612D-02 0.703D-01 0.364D+00 0.572D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=7.12D-06 MaxDP=1.45D-04 DE=-9.69D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.302592692805     Delta-E=        0.000039259069 Rises=F Damp=F
 DIIS: error= 8.86D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302592692805     IErMin= 1 ErrMin= 8.86D-06
 ErrMax= 8.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=7.12D-06 MaxDP=1.45D-04 DE= 3.93D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302592680965     Delta-E=        0.000000011840 Rises=F Damp=F
 DIIS: error= 1.64D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302592692805     IErMin= 1 ErrMin= 8.86D-06
 ErrMax= 1.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 7.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.601D+00 0.399D+00
 Coeff:      0.601D+00 0.399D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.09D-06 MaxDP=6.28D-05 DE= 1.18D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302592703865     Delta-E=       -0.000000022899 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302592703865     IErMin= 3 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 7.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.196D+00 0.165D+00 0.639D+00
 Coeff:      0.196D+00 0.165D+00 0.639D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=5.21D-07 MaxDP=1.04D-05 DE=-2.29D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302592704085     Delta-E=       -0.000000000220 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302592704085     IErMin= 4 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 2.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.523D-02 0.249D-01 0.408D+00 0.562D+00
 Coeff:      0.523D-02 0.249D-01 0.408D+00 0.562D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.27D-07 MaxDP=5.40D-06 DE=-2.20D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302592704210     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 2.64D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302592704210     IErMin= 5 ErrMin= 2.64D-07
 ErrMax= 2.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-12 BMatP= 1.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.856D-02 0.247D-02 0.169D+00 0.288D+00 0.549D+00
 Coeff:     -0.856D-02 0.247D-02 0.169D+00 0.288D+00 0.549D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=5.83D-08 MaxDP=1.03D-06 DE=-1.25D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302592704219     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 6.75D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302592704219     IErMin= 6 ErrMin= 6.75D-08
 ErrMax= 6.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-13 BMatP= 4.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.540D-02-0.547D-03 0.669D-01 0.126D+00 0.307D+00 0.506D+00
 Coeff:     -0.540D-02-0.547D-03 0.669D-01 0.126D+00 0.307D+00 0.506D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=2.71D-07 DE=-9.55D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.302592704217     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 9.93D-09 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.302592704219     IErMin= 7 ErrMin= 9.93D-09
 ErrMax= 9.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-15 BMatP= 3.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.733D-03-0.467D-03 0.275D-02 0.101D-01 0.398D-01 0.141D+00
 Coeff-Com:  0.807D+00
 Coeff:     -0.733D-03-0.467D-03 0.275D-02 0.101D-01 0.398D-01 0.141D+00
 Coeff:      0.807D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.22D-09 MaxDP=5.24D-08 DE= 2.73D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302592704     A.U. after   12 cycles
            NFock= 12  Conv=0.32D-08     -V/T= 2.0171
 KE= 3.758575264555D+02 PE=-1.776400400423D+03 EE= 5.723754725746D+02
 Leave Link  502 at Mon Sep  1 17:11:38 2014, MaxMem=   131072000 cpu:        11.5
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:11:38 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 17:11:38 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:11:41 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.10037188D-02 1.84683967D-02 7.13923632D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000271222   -0.000143172    0.000231661
      2        6          -0.000363065    0.000081979    0.000154961
      3        6           0.001294551    0.000223986   -0.004294478
      4        6          -0.004610894   -0.000428350    0.006639682
      5        6           0.000435673   -0.000529956   -0.000243157
      6        1           0.000051113    0.000071204   -0.000009613
      7        1           0.000031054   -0.000039724    0.000007611
      8        1          -0.000099297   -0.000068755    0.000011518
      9        6           0.007723380    0.000401522   -0.003373166
     10        6          -0.004830109   -0.000133487    0.000667237
     11        1           0.000031826    0.000070280    0.000296625
     12        1          -0.000328020    0.000574960   -0.000009848
     13        1           0.000129982    0.000230887   -0.000064659
     14        6           0.000143287    0.000029534   -0.000248612
     15        1          -0.000030183   -0.000013469    0.000046730
     16        6           0.000033945    0.000046285   -0.000109887
     17        1           0.000002774   -0.000015392    0.000042158
     18        1          -0.000036434   -0.000008581    0.000095040
     19        6           0.000143570   -0.000277095    0.000136588
     20        1           0.000005623   -0.000072655    0.000023608
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007723380 RMS     0.001743506
 Leave Link  716 at Mon Sep  1 17:11:41 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004357952 RMS     0.000715591
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point     5 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20654D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3
 DE= -6.16D-04 DEPred=-6.61D-04 R= 9.31D-01
 TightC=F SS=  1.41D+00  RLast= 3.20D-01 DXNew= 3.1715D+00 9.5934D-01
 Trust test= 9.31D-01 RLast= 3.20D-01 DXMaxT set to 1.89D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00408   0.01231   0.01600   0.01822   0.01886
     Eigenvalues ---    0.01898   0.01933   0.01961   0.01979   0.02116
     Eigenvalues ---    0.02194   0.02653   0.02863   0.03234   0.04073
     Eigenvalues ---    0.04330   0.13708   0.15145   0.15605   0.15916
     Eigenvalues ---    0.15984   0.16000   0.16003   0.16011   0.16062
     Eigenvalues ---    0.16169   0.17693   0.20855   0.22010   0.22217
     Eigenvalues ---    0.23251   0.23967   0.25028   0.32367   0.32903
     Eigenvalues ---    0.33640   0.33785   0.33834   0.33898   0.33978
     Eigenvalues ---    0.34103   0.34128   0.34152   0.34360   0.34897
     Eigenvalues ---    0.38119   0.39615   0.41284   0.42697   0.44452
     Eigenvalues ---    0.46427   0.56397   0.630061000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-9.14768252D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  6.16D-04 SmlDif=  1.00D-05
 RMS Error=  0.4837142985D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.92690    0.07310
 Iteration  1 RMS(Cart)=  0.00308429 RMS(Int)=  0.00003424
 Iteration  2 RMS(Cart)=  0.00000999 RMS(Int)=  0.00003335
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003335
 Iteration  1 RMS(Cart)=  0.00000220 RMS(Int)=  0.00000125
 Iteration  2 RMS(Cart)=  0.00000121 RMS(Int)=  0.00000140
 Iteration  3 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000158
 ITry= 1 IFail=0 DXMaxC= 1.66D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68401   0.00038   0.00003   0.00063   0.00067   2.68467
    R2        2.83199  -0.00002   0.00002  -0.00012  -0.00010   2.83190
    R3        2.68654  -0.00015  -0.00007  -0.00032  -0.00038   2.68615
    R4        2.65347   0.00008   0.00014  -0.00008   0.00006   2.65353
    R5        2.07443  -0.00008  -0.00003  -0.00016  -0.00019   2.07424
    R6        2.67992   0.00024  -0.00014   0.00069   0.00055   2.68047
    R7        2.07579  -0.00005  -0.00002  -0.00006  -0.00008   2.07571
    R8        2.67890   0.00082   0.00022   0.00154   0.00175   2.68065
    R9        2.85617   0.00060   0.00112   0.00007   0.00119   2.85736
   R10        2.07605  -0.00011  -0.00005  -0.00015  -0.00020   2.07585
   R11        2.65279   0.00023   0.00012   0.00026   0.00039   2.65318
   R12        2.53165   0.00053  -0.00021   0.00092   0.00071   2.53236
   R13        2.08164   0.00014   0.00016   0.00040   0.00056   2.08220
   R14        2.07364  -0.00030  -0.00016  -0.00051  -0.00067   2.07297
   R15        2.07218   0.00021   0.00009   0.00039   0.00048   2.07265
   R16        2.07956  -0.00001  -0.00001  -0.00001  -0.00002   2.07954
   R17        2.53969  -0.00002  -0.00001  -0.00001  -0.00003   2.53966
   R18        2.07115  -0.00002  -0.00001  -0.00003  -0.00004   2.07111
   R19        2.07151   0.00000   0.00000   0.00000   0.00000   2.07152
   R20        2.07614   0.00004   0.00001   0.00009   0.00010   2.07624
    A1        2.14602   0.00004   0.00003   0.00027   0.00029   2.14632
    A2        2.05798   0.00000  -0.00003  -0.00030  -0.00031   2.05767
    A3        2.07914  -0.00005   0.00000   0.00004   0.00004   2.07918
    A4        2.11001   0.00017   0.00009   0.00051   0.00060   2.11062
    A5        2.08990  -0.00005   0.00000  -0.00008  -0.00008   2.08983
    A6        2.08322  -0.00012  -0.00009  -0.00041  -0.00050   2.08272
    A7        2.11073   0.00009   0.00005   0.00062   0.00066   2.11138
    A8        2.09132  -0.00007  -0.00005  -0.00044  -0.00048   2.09084
    A9        2.08112  -0.00002   0.00000  -0.00017  -0.00016   2.08095
   A10        2.06636  -0.00042  -0.00016  -0.00181  -0.00191   2.06445
   A11        2.11589   0.00011  -0.00007   0.00059   0.00060   2.11649
   A12        2.09878   0.00040   0.00038   0.00106   0.00151   2.10029
   A13        2.08666  -0.00014   0.00000  -0.00080  -0.00079   2.08587
   A14        2.10489   0.00030   0.00018   0.00138   0.00156   2.10645
   A15        2.09156  -0.00015  -0.00018  -0.00056  -0.00074   2.09083
   A16        2.16654   0.00056   0.00023   0.00245   0.00285   2.16938
   A17        2.01683   0.00030   0.00068   0.00210   0.00295   2.01978
   A18        2.09500  -0.00064  -0.00058  -0.00477  -0.00518   2.08982
   A19        2.12767  -0.00009   0.00023  -0.00031  -0.00007   2.12760
   A20        2.12445   0.00010  -0.00013   0.00019   0.00007   2.12452
   A21        2.03089  -0.00001  -0.00009   0.00015   0.00007   2.03096
   A22        1.99668   0.00002   0.00001   0.00013   0.00014   1.99682
   A23        2.21026  -0.00002  -0.00001  -0.00009  -0.00010   2.21016
   A24        2.07624   0.00000   0.00000  -0.00004  -0.00004   2.07620
   A25        2.14089   0.00001   0.00002   0.00002   0.00005   2.14093
   A26        2.11569   0.00000  -0.00002   0.00000  -0.00002   2.11567
   A27        2.02661  -0.00001   0.00000  -0.00002  -0.00003   2.02658
   A28        2.11574  -0.00012  -0.00009  -0.00039  -0.00047   2.11526
   A29        2.07877   0.00000   0.00003  -0.00009  -0.00007   2.07871
   A30        2.08866   0.00012   0.00007   0.00048   0.00055   2.08920
    D1        3.13864   0.00011   0.00046   0.00415   0.00461  -3.13994
    D2        0.00754  -0.00006  -0.00058   0.00147   0.00089   0.00843
    D3        0.00579  -0.00006  -0.00030   0.00278   0.00248   0.00828
    D4       -3.12531  -0.00024  -0.00134   0.00011  -0.00123  -3.12654
    D5       -3.13282  -0.00005  -0.00066   0.00088   0.00022  -3.13260
    D6        0.01219  -0.00013  -0.00109  -0.00131  -0.00240   0.00979
    D7       -0.00007   0.00012   0.00011   0.00225   0.00237   0.00230
    D8       -3.13825   0.00005  -0.00032   0.00007  -0.00026  -3.13850
    D9       -0.00086   0.00008   0.00028  -0.00190  -0.00162  -0.00248
   D10        3.13368   0.00020   0.00100  -0.00140  -0.00041   3.13327
   D11       -3.13405  -0.00008  -0.00045  -0.00321  -0.00366  -3.13772
   D12        0.00048   0.00003   0.00027  -0.00272  -0.00245  -0.00196
   D13        0.01280  -0.00037  -0.00156  -0.00245  -0.00402   0.00879
   D14       -3.13473  -0.00023  -0.00081  -0.00069  -0.00151  -3.13624
   D15       -3.13924  -0.00020  -0.00053   0.00021  -0.00031  -3.13956
   D16       -0.00359  -0.00005   0.00022   0.00197   0.00219  -0.00140
   D17       -0.03561   0.00078   0.00337   0.00119   0.00457  -0.03105
   D18       -3.10696  -0.00079  -0.00243   0.00382   0.00138  -3.10558
   D19        3.11189   0.00064   0.00263  -0.00056   0.00207   3.11396
   D20        0.04054  -0.00093  -0.00317   0.00207  -0.00111   0.03943
   D21       -3.11374  -0.00061  -0.00248   0.00150  -0.00098  -3.11472
   D22        0.04041  -0.00076  -0.00339  -0.00028  -0.00367   0.03674
   D23       -0.04168   0.00094   0.00327  -0.00112   0.00214  -0.03954
   D24        3.11247   0.00079   0.00236  -0.00290  -0.00055   3.11192
   D25       -1.04719   0.00436   0.00000   0.00000  -0.00001  -1.04720
   D26        2.20008   0.00196  -0.00944   0.00271  -0.00671   2.19337
   D27        2.16594   0.00279  -0.00591   0.00280  -0.00312   2.16282
   D28       -0.86997   0.00039  -0.01535   0.00551  -0.00982  -0.87979
   D29       -0.02269   0.00033   0.00160   0.00066   0.00226  -0.02043
   D30        3.12600   0.00021   0.00088   0.00016   0.00104   3.12704
   D31        3.13149   0.00018   0.00069  -0.00113  -0.00044   3.13106
   D32       -0.00301   0.00006  -0.00003  -0.00162  -0.00165  -0.00466
   D33        0.06158  -0.00125  -0.00522   0.00238  -0.00286   0.05872
   D34       -3.10119  -0.00113  -0.00319   0.00482   0.00162  -3.09957
   D35        3.09302   0.00131   0.00461  -0.00003   0.00459   3.09760
   D36       -0.06974   0.00142   0.00664   0.00241   0.00906  -0.06068
   D37       -0.00104   0.00000   0.00014   0.00055   0.00068  -0.00036
   D38        3.13813   0.00013   0.00053   0.00288   0.00341   3.14154
   D39       -3.13908  -0.00008  -0.00032  -0.00173  -0.00205  -3.14112
   D40        0.00009   0.00005   0.00008   0.00060   0.00068   0.00077
         Item               Value     Threshold  Converged?
 Maximum Force            0.000856     0.000450     NO 
 RMS     Force            0.000207     0.000300     YES
 Maximum Displacement     0.016571     0.001800     NO 
 RMS     Displacement     0.003078     0.001200     NO 
 Predicted change in Energy=-1.036184D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:11:42 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        0.329456   -1.406634    0.126439
      2          6           0       -0.895015   -0.797181   -0.257661
      3          6           0       -1.059797    0.595742   -0.191650
      4          6           0       -0.005437    1.435423    0.250206
      5          6           0        1.209440    0.829195    0.661080
      6          1           0       -1.728281   -1.421311   -0.605433
      7          1           0       -2.016286    1.046897   -0.488486
      8          1           0        2.030240    1.458598    1.030975
      9          6           0       -0.190408    2.931503    0.367771
     10          6           0       -0.511173    3.735396   -0.655287
     11          1           0       -0.717112    3.342704   -1.658643
     12          1           0        0.050099    3.367356    1.350763
     13          1           0       -0.597023    4.821664   -0.530286
     14          6           0        0.555884   -2.887021    0.072450
     15          1           0        1.552837   -3.207226    0.410881
     16          6           0       -0.321650   -3.817990   -0.339100
     17          1           0       -1.329699   -3.567251   -0.688605
     18          1           0       -0.060964   -4.882738   -0.341767
     19          6           0        1.376076   -0.562983    0.588352
     20          1           0        2.328813   -1.014144    0.898000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420667   0.000000
     3  C    2.457787   1.404189   0.000000
     4  C    2.864396   2.456380   1.418442   0.000000
     5  C    2.461533   2.813879   2.435382   1.418540   0.000000
     6  H    2.184064   1.097641   2.164853   3.444015   3.911398
     7  H    3.449704   2.170519   1.098418   2.177184   3.431356
     8  H    3.452595   3.912319   3.433317   2.180395   1.098492
     9  C    4.375836   3.845871   2.554324   1.512049   2.542696
    10  C    5.268608   4.566147   3.220772   2.523006   3.624823
    11  H    5.180544   4.374134   3.132938   2.790682   3.925614
    12  H    4.936395   4.563293   3.360469   2.224112   2.874369
    13  H    6.330983   5.633342   4.264651   3.525020   4.541197
    14  C    1.498575   2.565445   3.848352   4.362362   3.818884
    15  H    2.195382   3.499606   4.653114   4.899820   4.058721
    16  C    2.540729   3.075820   4.477459   5.295812   4.994089
    17  H    2.843476   2.836891   4.201229   5.259447   5.253343
    18  H    3.529156   4.170670   5.570812   6.346075   5.936818
    19  C    1.421451   2.434839   2.807939   2.452865   1.404000
    20  H    2.178711   3.431573   3.906629   3.445104   2.169568
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487704   0.000000
     8  H    5.009809   4.341962   0.000000
     9  C    4.717962   2.760207   2.746010   0.000000
    10  C    5.298628   3.085646   3.806057   1.340068   0.000000
    11  H    4.982725   2.885801   4.281570   2.133743   1.096969
    12  H    5.469979   3.610722   2.768859   1.101855   2.115353
    13  H    6.345087   4.032979   4.544256   2.131795   1.096802
    14  C    2.797364   4.733542   4.687952   5.873618   6.747193
    15  H    3.871450   5.625395   4.730999   6.381596   7.320988
    16  C    2.791705   5.153759   5.937245   6.787677   7.562377
    17  H    2.184227   4.669241   6.285325   6.681895   7.348452
    18  H    3.851096   6.245429   6.816898   7.847456   8.635578
    19  C    3.434950   3.906329   2.170400   3.835878   4.856378
    20  H    4.345815   5.005009   2.494250   4.711237   5.747726
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105760   0.000000
    13  H    1.864118   2.464168   0.000000
    14  C    6.589891   6.403681   7.817692   0.000000
    15  H    7.234444   6.809313   8.364854   1.100446   0.000000
    16  C    7.291990   7.390740   8.646156   1.343929   2.109315
    17  H    7.004549   7.358780   8.422338   2.144141   3.106042
    18  H    8.355990   8.422651   9.721024   2.129546   2.445030
    19  C    4.968381   4.217470   5.842849   2.517940   2.656081
    20  H    5.898831   4.959343   6.682602   2.707854   2.376769
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095986   0.000000
    18  H    1.096199   1.860239   0.000000
    19  C    3.786491   4.239984   4.646557   0.000000
    20  H    4.051781   4.735016   4.713181   1.098698   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.23D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.426372    0.220318   -0.015308
      2          6           0        0.740917   -1.012895    0.150921
      3          6           0       -0.659599   -1.053336    0.244009
      4          6           0       -1.431097    0.134266    0.164211
      5          6           0       -0.749457    1.370619    0.026177
      6          1           0        1.311240   -1.948599    0.214208
      7          1           0       -1.170171   -2.016686    0.377416
      8          1           0       -1.325822    2.304983   -0.011925
      9          6           0       -2.935821    0.103842    0.309712
     10          6           0       -3.758611   -0.581810   -0.495696
     11          1           0       -3.379953   -1.223699   -1.300642
     12          1           0       -3.355383    0.770473    1.080203
     13          1           0       -4.848093   -0.543150   -0.375247
     14          6           0        2.918063    0.316450   -0.121827
     15          1           0        3.300505    1.341656   -0.238751
     16          6           0        3.791811   -0.704142   -0.088629
     17          1           0        3.477996   -1.748076    0.024981
     18          1           0        4.870859   -0.531332   -0.174901
     19          6           0        0.650430    1.409863   -0.073789
     20          1           0        1.160776    2.375382   -0.194025
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2186210      0.6930128      0.6082574
 Leave Link  202 at Mon Sep  1 17:11:42 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.7395145127 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=   20 SFac= 1.00D+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 17:11:42 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:11:42 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:11:42 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000303   -0.000028    0.000092 Ang=  -0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:11:42 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302589521671    
 DIIS: error= 2.44D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302589521671     IErMin= 1 ErrMin= 2.44D-04
 ErrMax= 2.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 4.07D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=9.82D-05 MaxDP=1.33D-03              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302602134985     Delta-E=       -0.000012613315 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302602134985     IErMin= 2 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-08 BMatP= 4.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.860D-01 0.109D+01
 Coeff:     -0.860D-01 0.109D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=1.90D-04 DE=-1.26D-05 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302602205085     Delta-E=       -0.000000070100 Rises=F Damp=F
 DIIS: error= 5.02D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302602205085     IErMin= 2 ErrMin= 2.56D-05
 ErrMax= 5.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 7.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.631D-01 0.674D+00 0.390D+00
 Coeff:     -0.631D-01 0.674D+00 0.390D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=7.42D-06 MaxDP=1.22D-04 DE=-7.01D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302602341562     Delta-E=       -0.000000136477 Rises=F Damp=F
 DIIS: error= 8.47D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302602341562     IErMin= 4 ErrMin= 8.47D-06
 ErrMax= 8.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 7.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-01 0.125D+00 0.149D+00 0.739D+00
 Coeff:     -0.134D-01 0.125D+00 0.149D+00 0.739D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=2.58D-05 DE=-1.36D-07 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302602343760     Delta-E=       -0.000000002198 Rises=F Damp=F
 DIIS: error= 3.09D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302602343760     IErMin= 5 ErrMin= 3.09D-06
 ErrMax= 3.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-10 BMatP= 2.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.594D-03-0.511D-02 0.435D-01 0.448D+00 0.514D+00
 Coeff:     -0.594D-03-0.511D-02 0.435D-01 0.448D+00 0.514D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=6.25D-07 MaxDP=1.33D-05 DE=-2.20D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302602344808     Delta-E=       -0.000000001047 Rises=F Damp=F
 DIIS: error= 2.67D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302602344808     IErMin= 6 ErrMin= 2.67D-07
 ErrMax= 2.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-12 BMatP= 8.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-03-0.724D-02 0.557D-02 0.950D-01 0.148D+00 0.758D+00
 Coeff:      0.445D-03-0.724D-02 0.557D-02 0.950D-01 0.148D+00 0.758D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=2.06D-06 DE=-1.05D-09 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302602344816     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 2.17D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302602344816     IErMin= 7 ErrMin= 2.17D-07
 ErrMax= 2.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-12 BMatP= 8.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.308D-03-0.345D-02-0.164D-02 0.346D-02 0.246D-01 0.404D+00
 Coeff-Com:  0.573D+00
 Coeff:      0.308D-03-0.345D-02-0.164D-02 0.346D-02 0.246D-01 0.404D+00
 Coeff:      0.573D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.80D-08 MaxDP=1.16D-06 DE=-8.75D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302602344823     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 6.62D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.302602344823     IErMin= 8 ErrMin= 6.62D-08
 ErrMax= 6.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 3.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-03-0.137D-02-0.124D-02-0.465D-02 0.297D-02 0.163D+00
 Coeff-Com:  0.310D+00 0.531D+00
 Coeff:      0.136D-03-0.137D-02-0.124D-02-0.465D-02 0.297D-02 0.163D+00
 Coeff:      0.310D+00 0.531D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=2.22D-07 DE=-7.16D-12 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302602344823     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 8 EnMin= -382.302602344823     IErMin= 9 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 2.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.431D-04-0.411D-03-0.440D-03-0.225D-02 0.640D-04 0.504D-01
 Coeff-Com:  0.106D+00 0.236D+00 0.611D+00
 Coeff:      0.431D-04-0.411D-03-0.440D-03-0.225D-02 0.640D-04 0.504D-01
 Coeff:      0.106D+00 0.236D+00 0.611D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.26D-09 MaxDP=7.90D-08 DE= 6.82D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302602345     A.U. after    9 cycles
            NFock=  9  Conv=0.33D-08     -V/T= 2.0172
 KE= 3.758532880351D+02 PE=-1.776147395178D+03 EE= 5.722519902849D+02
 Leave Link  502 at Mon Sep  1 17:11:54 2014, MaxMem=   131072000 cpu:        11.4
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:11:54 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 17:11:54 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:11:57 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.02292108D-02 1.82629923D-02 7.83782231D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000028449   -0.000013879    0.000005314
      2        6           0.000029160    0.000025888   -0.000107201
      3        6           0.001233861    0.000440216   -0.003833485
      4        6          -0.003969248   -0.000949178    0.006283780
      5        6          -0.000072192   -0.000015320    0.000036079
      6        1          -0.000014285    0.000002714   -0.000002453
      7        1          -0.000022698   -0.000024060    0.000002180
      8        1           0.000007452    0.000006883    0.000015380
      9        6           0.007170525    0.001044190   -0.003188534
     10        6          -0.004333820   -0.000595824    0.000845083
     11        1           0.000011570    0.000016257   -0.000019352
     12        1           0.000030487    0.000007826   -0.000046655
     13        1          -0.000043031   -0.000032404    0.000015837
     14        6          -0.000021557   -0.000007205    0.000044099
     15        1           0.000001582    0.000007597   -0.000011279
     16        6          -0.000011121   -0.000001620    0.000013834
     17        1           0.000002174   -0.000000131   -0.000005079
     18        1           0.000003165   -0.000000883   -0.000012462
     19        6           0.000028462    0.000057755   -0.000029282
     20        1          -0.000002037    0.000031177   -0.000005804
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007170525 RMS     0.001607881
 Leave Link  716 at Mon Sep  1 17:11:57 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004249500 RMS     0.000668362
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point     5 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24317D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4
 DE= -9.64D-06 DEPred=-1.04D-05 R= 9.30D-01
 TightC=F SS=  1.41D+00  RLast= 2.21D-02 DXNew= 3.1715D+00 6.6271D-02
 Trust test= 9.30D-01 RLast= 2.21D-02 DXMaxT set to 1.89D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00408   0.01207   0.01606   0.01821   0.01886
     Eigenvalues ---    0.01921   0.01943   0.01962   0.01979   0.02132
     Eigenvalues ---    0.02293   0.02722   0.02868   0.03292   0.04095
     Eigenvalues ---    0.04332   0.13421   0.14875   0.15551   0.15824
     Eigenvalues ---    0.15987   0.16001   0.16006   0.16013   0.16075
     Eigenvalues ---    0.16171   0.17785   0.20751   0.22011   0.22221
     Eigenvalues ---    0.23126   0.23955   0.25057   0.32439   0.33001
     Eigenvalues ---    0.33640   0.33825   0.33834   0.33903   0.33990
     Eigenvalues ---    0.34103   0.34130   0.34162   0.34419   0.34980
     Eigenvalues ---    0.38103   0.39733   0.41271   0.42824   0.44752
     Eigenvalues ---    0.46718   0.56397   0.628011000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-1.41704360D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  6.16D-04 SmlDif=  1.00D-05
 RMS Error=  0.8626268399D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.89912    0.09625    0.00464
 Iteration  1 RMS(Cart)=  0.00086614 RMS(Int)=  0.00000212
 Iteration  2 RMS(Cart)=  0.00000054 RMS(Int)=  0.00000210
 Iteration  1 RMS(Cart)=  0.00000024 RMS(Int)=  0.00000014
 ITry= 1 IFail=0 DXMaxC= 3.17D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68467   0.00001  -0.00007   0.00005  -0.00001   2.68466
    R2        2.83190   0.00000   0.00001  -0.00003  -0.00001   2.83188
    R3        2.68615   0.00007   0.00003   0.00009   0.00012   2.68628
    R4        2.65353  -0.00005   0.00000  -0.00007  -0.00007   2.65346
    R5        2.07424   0.00001   0.00002   0.00001   0.00002   2.07426
    R6        2.68047   0.00002  -0.00006   0.00015   0.00009   2.68055
    R7        2.07571   0.00001   0.00001   0.00001   0.00001   2.07572
    R8        2.68065  -0.00010  -0.00016   0.00004  -0.00012   2.68053
    R9        2.85736  -0.00010  -0.00005  -0.00017  -0.00022   2.85714
   R10        2.07585   0.00001   0.00002   0.00002   0.00004   2.07588
   R11        2.65318  -0.00005  -0.00003  -0.00006  -0.00010   2.65308
   R12        2.53236   0.00003  -0.00008   0.00016   0.00007   2.53244
   R13        2.08220  -0.00003  -0.00005  -0.00004  -0.00009   2.08212
   R14        2.07297   0.00001   0.00006  -0.00006  -0.00001   2.07296
   R15        2.07265  -0.00003  -0.00004  -0.00001  -0.00005   2.07261
   R16        2.07954   0.00000   0.00000  -0.00001  -0.00001   2.07953
   R17        2.53966   0.00001   0.00000   0.00001   0.00001   2.53967
   R18        2.07111   0.00000   0.00000  -0.00001   0.00000   2.07111
   R19        2.07152   0.00000   0.00000   0.00000   0.00000   2.07152
   R20        2.07624  -0.00002  -0.00001  -0.00003  -0.00004   2.07620
    A1        2.14632  -0.00003  -0.00003  -0.00005  -0.00008   2.14624
    A2        2.05767   0.00001   0.00003  -0.00003   0.00000   2.05767
    A3        2.07918   0.00002   0.00000   0.00008   0.00008   2.07925
    A4        2.11062  -0.00002  -0.00006   0.00001  -0.00004   2.11058
    A5        2.08983   0.00002   0.00001   0.00008   0.00008   2.08991
    A6        2.08272   0.00000   0.00004  -0.00009  -0.00005   2.08267
    A7        2.11138  -0.00004  -0.00006   0.00005  -0.00001   2.11137
    A8        2.09084  -0.00001   0.00005  -0.00023  -0.00018   2.09066
    A9        2.08095   0.00005   0.00002   0.00017   0.00019   2.08115
   A10        2.06445   0.00011   0.00018  -0.00013   0.00005   2.06450
   A11        2.11649  -0.00004  -0.00006  -0.00002  -0.00008   2.11641
   A12        2.10029   0.00002  -0.00013   0.00020   0.00008   2.10037
   A13        2.08587   0.00003   0.00008  -0.00009  -0.00001   2.08586
   A14        2.10645  -0.00005  -0.00015   0.00010  -0.00005   2.10641
   A15        2.09083   0.00002   0.00006  -0.00002   0.00005   2.09087
   A16        2.16938   0.00004  -0.00027   0.00013  -0.00013   2.16925
   A17        2.01978  -0.00003  -0.00025   0.00051   0.00026   2.02004
   A18        2.08982   0.00019   0.00049  -0.00068  -0.00018   2.08964
   A19        2.12760   0.00003   0.00002   0.00016   0.00018   2.12779
   A20        2.12452  -0.00003  -0.00002  -0.00016  -0.00018   2.12434
   A21        2.03096  -0.00001  -0.00001  -0.00001  -0.00002   2.03093
   A22        1.99682   0.00000  -0.00001   0.00000  -0.00001   1.99680
   A23        2.21016   0.00000   0.00001  -0.00003  -0.00002   2.21014
   A24        2.07620   0.00001   0.00000   0.00003   0.00004   2.07624
   A25        2.14093   0.00000   0.00000  -0.00001  -0.00001   2.14092
   A26        2.11567   0.00000   0.00000   0.00002   0.00002   2.11569
   A27        2.02658   0.00000   0.00000  -0.00001  -0.00001   2.02658
   A28        2.11526   0.00001   0.00004  -0.00002   0.00002   2.11528
   A29        2.07871   0.00002   0.00001   0.00011   0.00012   2.07883
   A30        2.08920  -0.00003  -0.00005  -0.00009  -0.00014   2.08906
    D1       -3.13994  -0.00001  -0.00044  -0.00051  -0.00094  -3.14088
    D2        0.00843  -0.00008  -0.00013   0.00008  -0.00004   0.00839
    D3        0.00828  -0.00014  -0.00027  -0.00058  -0.00085   0.00743
    D4       -3.12654  -0.00021   0.00004   0.00001   0.00005  -3.12649
    D5       -3.13260  -0.00008  -0.00006  -0.00116  -0.00122  -3.13382
    D6        0.00979  -0.00007   0.00017  -0.00112  -0.00095   0.00884
    D7        0.00230   0.00005  -0.00023  -0.00108  -0.00131   0.00098
    D8       -3.13850   0.00007   0.00001  -0.00105  -0.00104  -3.13954
    D9       -0.00248   0.00013   0.00018   0.00041   0.00060  -0.00189
   D10        3.13327   0.00022   0.00010   0.00025   0.00036   3.13363
   D11       -3.13772   0.00001   0.00034   0.00034   0.00068  -3.13703
   D12       -0.00196   0.00009   0.00026   0.00018   0.00045  -0.00152
   D13        0.00879  -0.00026   0.00031   0.00070   0.00101   0.00980
   D14       -3.13624  -0.00018   0.00010   0.00034   0.00044  -3.13580
   D15       -3.13956  -0.00019   0.00000   0.00012   0.00012  -3.13944
   D16       -0.00140  -0.00011  -0.00021  -0.00025  -0.00046  -0.00186
   D17       -0.03105   0.00065  -0.00025  -0.00063  -0.00087  -0.03192
   D18       -3.10558  -0.00082  -0.00029  -0.00153  -0.00182  -3.10740
   D19        3.11396   0.00057  -0.00004  -0.00026  -0.00030   3.11366
   D20        0.03943  -0.00090  -0.00009  -0.00116  -0.00125   0.03818
   D21       -3.11472  -0.00057  -0.00006   0.00013   0.00007  -3.11465
   D22        0.03674  -0.00066   0.00016   0.00046   0.00061   0.03736
   D23       -0.03954   0.00088  -0.00001   0.00101   0.00100  -0.03854
   D24        3.11192   0.00080   0.00020   0.00134   0.00154   3.11347
   D25       -1.04720   0.00425   0.00000   0.00000   0.00000  -1.04720
   D26        2.19337   0.00198   0.00008   0.00053   0.00061   2.19398
   D27        2.16282   0.00274  -0.00006  -0.00090  -0.00096   2.16185
   D28       -0.87979   0.00048   0.00002  -0.00038  -0.00036  -0.88015
   D29       -0.02043   0.00027  -0.00013  -0.00037  -0.00049  -0.02093
   D30        3.12704   0.00019  -0.00005  -0.00021  -0.00026   3.12678
   D31        3.13106   0.00019   0.00009  -0.00004   0.00005   3.13111
   D32       -0.00466   0.00010   0.00017   0.00013   0.00029  -0.00437
   D33        0.05872  -0.00118  -0.00004  -0.00001  -0.00005   0.05867
   D34       -3.09957  -0.00121  -0.00037  -0.00064  -0.00101  -3.10057
   D35        3.09760   0.00116  -0.00017  -0.00049  -0.00066   3.09695
   D36       -0.06068   0.00113  -0.00049  -0.00112  -0.00161  -0.06229
   D37       -0.00036   0.00000  -0.00006  -0.00009  -0.00015  -0.00051
   D38        3.14154  -0.00002  -0.00031  -0.00006  -0.00037   3.14116
   D39       -3.14112   0.00001   0.00019  -0.00005   0.00013  -3.14099
   D40        0.00077  -0.00001  -0.00006  -0.00003  -0.00009   0.00068
         Item               Value     Threshold  Converged?
 Maximum Force            0.000097     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.003171     0.001800     NO 
 RMS     Displacement     0.000866     0.001200     YES
 Predicted change in Energy=-3.311980D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:11:57 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        0.329587   -1.406480    0.126084
      2          6           0       -0.894879   -0.797060   -0.258061
      3          6           0       -1.060088    0.595715   -0.190787
      4          6           0       -0.005747    1.435388    0.251279
      5          6           0        1.209126    0.829237    0.662052
      6          1           0       -1.728113   -1.421124   -0.606068
      7          1           0       -2.016771    1.046671   -0.487326
      8          1           0        2.029839    1.458667    1.032151
      9          6           0       -0.190522    2.931445    0.367943
     10          6           0       -0.510560    3.734738   -0.655866
     11          1           0       -0.715929    3.341612   -1.659165
     12          1           0        0.049966    3.368101    1.350531
     13          1           0       -0.597198    4.820960   -0.531233
     14          6           0        0.556013   -2.886851    0.071867
     15          1           0        1.553349   -3.206995    0.409204
     16          6           0       -0.321860   -3.817820   -0.338982
     17          1           0       -1.330248   -3.567081   -0.687502
     18          1           0       -0.061060   -4.882540   -0.342236
     19          6           0        1.376108   -0.562797    0.588361
     20          1           0        2.328988   -1.013785    0.897752
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420661   0.000000
     3  C    2.457721   1.404152   0.000000
     4  C    2.864322   2.456381   1.418488   0.000000
     5  C    2.461561   2.813945   2.435405   1.418474   0.000000
     6  H    2.184122   1.097654   2.164800   3.444017   3.911473
     7  H    3.449582   2.170379   1.098425   2.177350   3.431436
     8  H    3.452663   3.912406   3.433353   2.180347   1.098510
     9  C    4.375684   3.845744   2.554204   1.511932   2.542596
    10  C    5.267771   4.565429   3.220519   2.522847   3.624385
    11  H    5.179247   4.373068   3.132815   2.790671   3.925037
    12  H    4.937012   4.563866   3.360656   2.224149   2.874628
    13  H    6.330246   5.632529   4.264137   3.524803   4.540990
    14  C    1.498568   2.565379   3.848251   4.362283   3.818924
    15  H    2.195360   3.499550   4.653026   4.899739   4.058767
    16  C    2.540714   3.075694   4.477302   5.295709   4.994109
    17  H    2.843443   2.836721   4.201022   5.259307   5.253316
    18  H    3.529152   4.170550   5.570662   6.345986   5.936864
    19  C    1.421516   2.434891   2.807895   2.452732   1.403949
    20  H    2.178827   3.431646   3.906565   3.444905   2.169419
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487456   0.000000
     8  H    5.009906   4.342073   0.000000
     9  C    4.717812   2.760262   2.745952   0.000000
    10  C    5.297908   3.085900   3.805723   1.340107   0.000000
    11  H    4.981685   2.886546   4.281111   2.133883   1.096965
    12  H    5.470515   3.610840   2.768971   1.101809   2.115240
    13  H    6.344146   4.032663   4.544283   2.131706   1.096776
    14  C    2.797353   4.733340   4.688052   5.873461   6.746304
    15  H    3.871447   5.625228   4.731121   6.381476   7.319956
    16  C    2.791600   5.153445   5.937323   6.787457   7.561557
    17  H    2.184046   4.668842   6.285343   6.681601   7.347751
    18  H    3.850983   6.245109   6.817015   7.847259   8.634691
    19  C    3.435051   3.906292   2.170398   3.835707   4.855556
    20  H    4.345971   5.004952   2.494108   4.710995   5.746759
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105732   0.000000
    13  H    1.864081   2.463871   0.000000
    14  C    6.588479   6.404334   7.816903   0.000000
    15  H    7.232705   6.810151   8.364050   1.100439   0.000000
    16  C    7.290792   7.391223   8.645305   1.343936   2.109336
    17  H    7.003682   7.359030   8.421462   2.144141   3.106052
    18  H    8.354629   8.423234   9.720137   2.129562   2.445083
    19  C    4.967132   4.218000   5.842283   2.518044   2.656180
    20  H    5.897358   4.959827   6.681977   2.708117   2.377071
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095985   0.000000
    18  H    1.096200   1.860236   0.000000
    19  C    3.786586   4.240037   4.646680   0.000000
    20  H    4.052051   4.735226   4.713509   1.098678   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.33D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.426219    0.220354   -0.015721
      2          6           0        0.740868   -1.012912    0.150495
      3          6           0       -0.659529   -1.053284    0.244845
      4          6           0       -1.431092    0.134338    0.165149
      5          6           0       -0.749602    1.370685    0.026995
      6          1           0        1.311185   -1.948644    0.213628
      7          1           0       -1.169858   -2.016716    0.378632
      8          1           0       -1.326057    2.305022   -0.010960
      9          6           0       -2.935787    0.103611    0.309682
     10          6           0       -3.757849   -0.581840   -0.496704
     11          1           0       -3.378643   -1.223231   -1.301784
     12          1           0       -3.356231    0.770107    1.079743
     13          1           0       -4.847343   -0.544115   -0.376301
     14          6           0        2.917892    0.316477   -0.122378
     15          1           0        3.300237    1.341576   -0.240489
     16          6           0        3.791683   -0.704059   -0.088309
     17          1           0        3.477908   -1.747886    0.026372
     18          1           0        4.870704   -0.531334   -0.175117
     19          6           0        0.650165    1.409918   -0.073927
     20          1           0        1.160291    2.375490   -0.194486
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2176740      0.6931023      0.6083438
 Leave Link  202 at Mon Sep  1 17:11:57 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.7483754698 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=   20 SFac= 1.00D+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 17:11:57 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:11:58 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:11:58 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000013    0.000011   -0.000023 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:11:58 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302601116125    
 DIIS: error= 7.08D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302601116125     IErMin= 1 ErrMin= 7.08D-05
 ErrMax= 7.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-07 BMatP= 4.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=3.30D-05 MaxDP=4.03D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302602626894     Delta-E=       -0.000001510769 Rises=F Damp=F
 DIIS: error= 1.00D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302602626894     IErMin= 2 ErrMin= 1.00D-05
 ErrMax= 1.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-09 BMatP= 4.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.979D-01 0.110D+01
 Coeff:     -0.979D-01 0.110D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.84D-06 MaxDP=5.12D-05 DE=-1.51D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302602646099     Delta-E=       -0.000000019205 Rises=F Damp=F
 DIIS: error= 5.41D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302602646099     IErMin= 3 ErrMin= 5.41D-06
 ErrMax= 5.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 6.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-01 0.422D+00 0.618D+00
 Coeff:     -0.404D-01 0.422D+00 0.618D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=2.51D-05 DE=-1.92D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302602646678     Delta-E=       -0.000000000579 Rises=F Damp=F
 DIIS: error= 4.72D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302602646678     IErMin= 4 ErrMin= 4.72D-06
 ErrMax= 4.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.593D-02 0.463D-01 0.435D+00 0.525D+00
 Coeff:     -0.593D-02 0.463D-01 0.435D+00 0.525D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=5.46D-07 MaxDP=1.17D-05 DE=-5.79D-10 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302602647514     Delta-E=       -0.000000000836 Rises=F Damp=F
 DIIS: error= 3.88D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302602647514     IErMin= 5 ErrMin= 3.88D-07
 ErrMax= 3.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 6.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.886D-03 0.228D-02 0.165D+00 0.229D+00 0.604D+00
 Coeff:     -0.886D-03 0.228D-02 0.165D+00 0.229D+00 0.604D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.85D-08 MaxDP=2.05D-06 DE=-8.36D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302602647529     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.89D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302602647529     IErMin= 6 ErrMin= 1.89D-07
 ErrMax= 1.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 1.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.768D-03-0.837D-02-0.631D-02 0.645D-02 0.296D+00 0.712D+00
 Coeff:      0.768D-03-0.837D-02-0.631D-02 0.645D-02 0.296D+00 0.712D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=6.92D-07 DE=-1.55D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302602647533     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 5.91D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302602647533     IErMin= 7 ErrMin= 5.91D-08
 ErrMax= 5.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-03-0.459D-02-0.713D-02-0.152D-02 0.144D+00 0.382D+00
 Coeff-Com:  0.487D+00
 Coeff:      0.437D-03-0.459D-02-0.713D-02-0.152D-02 0.144D+00 0.382D+00
 Coeff:      0.487D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=8.82D-09 MaxDP=1.49D-07 DE=-3.98D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302602648     A.U. after    7 cycles
            NFock=  7  Conv=0.88D-08     -V/T= 2.0172
 KE= 3.758534689821D+02 PE=-1.776165204314D+03 EE= 5.722607572142D+02
 Leave Link  502 at Mon Sep  1 17:12:07 2014, MaxMem=   131072000 cpu:         8.9
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:12:07 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 17:12:07 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:12:10 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.02004542D-02 1.81609171D-02 7.66808073D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000014694    0.000005774    0.000000982
      2        6          -0.000006278   -0.000000190    0.000011610
      3        6           0.001270486    0.000475123   -0.003897376
      4        6          -0.004027141   -0.000976638    0.006226861
      5        6          -0.000022737    0.000013719   -0.000006931
      6        1           0.000003556    0.000002411   -0.000005680
      7        1          -0.000000973    0.000001574   -0.000005288
      8        1          -0.000000883   -0.000004724    0.000005910
      9        6           0.007171873    0.001118615   -0.003229901
     10        6          -0.004392191   -0.000621331    0.000901962
     11        1          -0.000002726    0.000000613   -0.000010984
     12        1          -0.000002879    0.000005138    0.000004367
     13        1           0.000011958   -0.000002440   -0.000004100
     14        6           0.000001317   -0.000002237   -0.000006224
     15        1           0.000001347   -0.000000243    0.000001009
     16        6          -0.000000827    0.000000911    0.000006059
     17        1           0.000001009   -0.000000878   -0.000002484
     18        1          -0.000000130   -0.000000099    0.000000264
     19        6          -0.000020135   -0.000018177    0.000005793
     20        1           0.000000663    0.000003080    0.000004151
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007171873 RMS     0.001615486
 Leave Link  716 at Mon Sep  1 17:12:10 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004249245 RMS     0.000667900
 Search for a local minimum.
 Step number   5 out of a maximum of  100 on scan point     5 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .68956D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -3.03D-07 DEPred=-3.31D-07 R= 9.14D-01
 Trust test= 9.14D-01 RLast= 5.04D-03 DXMaxT set to 1.89D+00
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00391   0.01276   0.01601   0.01809   0.01882
     Eigenvalues ---    0.01924   0.01947   0.01971   0.01978   0.02135
     Eigenvalues ---    0.02464   0.02777   0.02864   0.03443   0.04095
     Eigenvalues ---    0.04375   0.13337   0.14789   0.15524   0.15679
     Eigenvalues ---    0.15984   0.16001   0.16005   0.16011   0.16095
     Eigenvalues ---    0.16122   0.17521   0.20473   0.22011   0.22229
     Eigenvalues ---    0.23052   0.23953   0.25100   0.32370   0.32851
     Eigenvalues ---    0.33642   0.33823   0.33839   0.33914   0.34043
     Eigenvalues ---    0.34103   0.34132   0.34172   0.34419   0.34885
     Eigenvalues ---    0.38086   0.39619   0.41307   0.43023   0.44509
     Eigenvalues ---    0.46854   0.56396   0.627961000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2
 RFO step:  Lambda=-1.27983152D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  6.16D-04 SmlDif=  1.00D-05
 RMS Error=  0.2919228326D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.92744    0.07351    0.00123   -0.00218
 Iteration  1 RMS(Cart)=  0.00028949 RMS(Int)=  0.00000101
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000101
 Iteration  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000013
 ITry= 1 IFail=0 DXMaxC= 1.40D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68466   0.00002   0.00000   0.00000   0.00000   2.68466
    R2        2.83188   0.00000   0.00000   0.00001   0.00001   2.83189
    R3        2.68628   0.00000  -0.00001  -0.00001  -0.00002   2.68625
    R4        2.65346   0.00000   0.00000   0.00001   0.00001   2.65347
    R5        2.07426   0.00000   0.00000   0.00000   0.00000   2.07426
    R6        2.68055  -0.00003   0.00000  -0.00002  -0.00002   2.68053
    R7        2.07572   0.00000   0.00000   0.00001   0.00000   2.07573
    R8        2.68053  -0.00004   0.00000  -0.00005  -0.00004   2.68048
    R9        2.85714  -0.00002  -0.00002  -0.00007  -0.00008   2.85705
   R10        2.07588   0.00000   0.00000   0.00000   0.00000   2.07588
   R11        2.65308   0.00001   0.00000   0.00001   0.00001   2.65309
   R12        2.53244  -0.00001   0.00000   0.00001   0.00001   2.53244
   R13        2.08212   0.00001   0.00000   0.00000   0.00000   2.08212
   R14        2.07296   0.00001   0.00000   0.00002   0.00002   2.07299
   R15        2.07261   0.00000   0.00000  -0.00001  -0.00001   2.07260
   R16        2.07953   0.00000   0.00000   0.00000   0.00000   2.07953
   R17        2.53967   0.00000   0.00000   0.00000   0.00000   2.53967
   R18        2.07111   0.00000   0.00000   0.00000   0.00000   2.07111
   R19        2.07152   0.00000   0.00000   0.00000   0.00000   2.07152
   R20        2.07620   0.00000   0.00000   0.00000   0.00000   2.07620
    A1        2.14624   0.00000   0.00001   0.00001   0.00001   2.14625
    A2        2.05767   0.00001   0.00000  -0.00002  -0.00002   2.05765
    A3        2.07925  -0.00001  -0.00001   0.00001   0.00001   2.07926
    A4        2.11058   0.00000   0.00000   0.00000   0.00000   2.11058
    A5        2.08991   0.00000  -0.00001   0.00002   0.00001   2.08992
    A6        2.08267   0.00000   0.00001  -0.00002  -0.00001   2.08266
    A7        2.11137  -0.00004   0.00000   0.00000   0.00000   2.11137
    A8        2.09066   0.00002   0.00001  -0.00003  -0.00002   2.09064
    A9        2.08115   0.00002  -0.00001   0.00003   0.00002   2.08117
   A10        2.06450   0.00008   0.00000   0.00001   0.00001   2.06451
   A11        2.11641  -0.00003   0.00001  -0.00011  -0.00011   2.11631
   A12        2.10037   0.00003  -0.00002   0.00010   0.00009   2.10045
   A13        2.08586   0.00002   0.00000   0.00002   0.00002   2.08588
   A14        2.10641  -0.00004   0.00000   0.00000   0.00000   2.10640
   A15        2.09087   0.00001   0.00000  -0.00002  -0.00002   2.09085
   A16        2.16925   0.00004   0.00001  -0.00007  -0.00007   2.16918
   A17        2.02004  -0.00005  -0.00004   0.00009   0.00005   2.02009
   A18        2.08964   0.00020   0.00003  -0.00002   0.00001   2.08965
   A19        2.12779   0.00001  -0.00002   0.00008   0.00006   2.12784
   A20        2.12434   0.00000   0.00002  -0.00005  -0.00003   2.12431
   A21        2.03093   0.00000   0.00000  -0.00003  -0.00003   2.03091
   A22        1.99680   0.00000   0.00000   0.00000   0.00000   1.99680
   A23        2.21014   0.00000   0.00000   0.00000   0.00000   2.21014
   A24        2.07624   0.00000   0.00000   0.00000   0.00000   2.07624
   A25        2.14092   0.00000   0.00000   0.00000   0.00001   2.14093
   A26        2.11569   0.00000   0.00000   0.00000   0.00000   2.11569
   A27        2.02658   0.00000   0.00000  -0.00001  -0.00001   2.02657
   A28        2.11528   0.00000   0.00000   0.00001   0.00001   2.11530
   A29        2.07883   0.00000  -0.00001   0.00003   0.00002   2.07884
   A30        2.08906  -0.00001   0.00001  -0.00004  -0.00003   2.08903
    D1       -3.14088   0.00002   0.00006   0.00001   0.00007  -3.14081
    D2        0.00839  -0.00008   0.00002  -0.00011  -0.00009   0.00830
    D3        0.00743  -0.00011   0.00007   0.00007   0.00014   0.00757
    D4       -3.12649  -0.00021   0.00004  -0.00005  -0.00002  -3.12651
    D5       -3.13382  -0.00007   0.00011  -0.00064  -0.00053  -3.13435
    D6        0.00884  -0.00007   0.00010  -0.00072  -0.00062   0.00822
    D7        0.00098   0.00006   0.00009  -0.00070  -0.00060   0.00038
    D8       -3.13954   0.00006   0.00008  -0.00078  -0.00070  -3.14024
    D9       -0.00189   0.00011  -0.00005  -0.00007  -0.00013  -0.00201
   D10        3.13363   0.00021  -0.00006  -0.00003  -0.00009   3.13354
   D11       -3.13703  -0.00001  -0.00004  -0.00002  -0.00006  -3.13709
   D12       -0.00152   0.00008  -0.00004   0.00003  -0.00002  -0.00153
   D13        0.00980  -0.00029  -0.00003  -0.00002  -0.00005   0.00975
   D14       -3.13580  -0.00020  -0.00001  -0.00005  -0.00006  -3.13587
   D15       -3.13944  -0.00019   0.00001   0.00011   0.00011  -3.13933
   D16       -0.00186  -0.00010   0.00003   0.00007   0.00010  -0.00176
   D17       -0.03192   0.00068  -0.00003  -0.00004  -0.00007  -0.03199
   D18       -3.10740  -0.00078   0.00021  -0.00004   0.00016  -3.10724
   D19        3.11366   0.00058  -0.00005   0.00000  -0.00006   3.11360
   D20        0.03818  -0.00087   0.00018  -0.00001   0.00018   0.03836
   D21       -3.11465  -0.00058   0.00007   0.00008   0.00015  -3.11450
   D22        0.03736  -0.00067   0.00005   0.00004   0.00009   0.03745
   D23       -0.03854   0.00087  -0.00017   0.00008  -0.00009  -0.03863
   D24        3.11347   0.00077  -0.00018   0.00003  -0.00015   3.11332
   D25       -1.04720   0.00425   0.00000   0.00000   0.00000  -1.04720
   D26        2.19398   0.00197   0.00023  -0.00004   0.00019   2.19417
   D27        2.16185   0.00276   0.00024   0.00000   0.00024   2.16210
   D28       -0.88015   0.00048   0.00047  -0.00004   0.00044  -0.87972
   D29       -0.02093   0.00029  -0.00001   0.00002   0.00001  -0.02091
   D30        3.12678   0.00019  -0.00001  -0.00002  -0.00003   3.12675
   D31        3.13111   0.00019  -0.00002  -0.00003  -0.00005   3.13106
   D32       -0.00437   0.00009  -0.00002  -0.00007  -0.00009  -0.00446
   D33        0.05867  -0.00117   0.00016   0.00003   0.00019   0.05885
   D34       -3.10057  -0.00116   0.00017   0.00015   0.00032  -3.10026
   D35        3.09695   0.00118  -0.00009   0.00007  -0.00001   3.09694
   D36       -0.06229   0.00118  -0.00007   0.00019   0.00012  -0.06217
   D37       -0.00051   0.00000   0.00001   0.00006   0.00007  -0.00044
   D38        3.14116   0.00000   0.00001   0.00003   0.00005   3.14121
   D39       -3.14099   0.00000   0.00000  -0.00003  -0.00003  -3.14102
   D40        0.00068   0.00000   0.00000  -0.00006  -0.00005   0.00063
         Item               Value     Threshold  Converged?
 Maximum Force            0.000029     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.001404     0.001800     YES
 RMS     Displacement     0.000289     0.001200     YES
 Predicted change in Energy=-3.629693D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4207         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4986         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4215         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4042         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0977         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4185         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0984         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4185         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.5119         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.0985         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4039         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3401         -DE/DX =    0.0                 !
 ! R13   R(9,12)                 1.1018         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.097          -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0968         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1004         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3439         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0987         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9705         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8959         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1325         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.9272         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7431         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3283         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9728         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.786          -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.2408         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.2871         -DE/DX =    0.0001              !
 ! A11   A(3,4,9)              121.2614         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              120.3422         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.511          -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.6882         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7981         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             124.2889         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             115.7398         -DE/DX =   -0.0001              !
 ! A18   A(10,9,12)            119.7277         -DE/DX =    0.0002              !
 ! A19   A(9,10,11)            121.9131         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.7158         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.3639         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4085         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6318         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9597         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6657         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.22           -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1143         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1968         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.108          -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6943         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)          -179.9591         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.4807         -DE/DX =   -0.0001              !
 ! D3    D(19,1,2,3)             0.4255         -DE/DX =   -0.0001              !
 ! D4    D(19,1,2,6)          -179.1347         -DE/DX =   -0.0002              !
 ! D5    D(2,1,14,15)         -179.5545         -DE/DX =   -0.0001              !
 ! D6    D(2,1,14,16)            0.5065         -DE/DX =   -0.0001              !
 ! D7    D(19,1,14,15)           0.0563         -DE/DX =    0.0001              !
 ! D8    D(19,1,14,16)        -179.8826         -DE/DX =    0.0001              !
 ! D9    D(2,1,19,5)            -0.1081         -DE/DX =    0.0001              !
 ! D10   D(2,1,19,20)          179.5437         -DE/DX =    0.0002              !
 ! D11   D(14,1,19,5)         -179.7387         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.0869         -DE/DX =    0.0001              !
 ! D13   D(1,2,3,4)              0.5613         -DE/DX =   -0.0003              !
 ! D14   D(1,2,3,7)           -179.6684         -DE/DX =   -0.0002              !
 ! D15   D(6,2,3,4)           -179.8767         -DE/DX =   -0.0002              !
 ! D16   D(6,2,3,7)             -0.1064         -DE/DX =   -0.0001              !
 ! D17   D(2,3,4,5)             -1.829          -DE/DX =    0.0007              !
 ! D18   D(2,3,4,9)           -178.0409         -DE/DX =   -0.0008              !
 ! D19   D(7,3,4,5)            178.3995         -DE/DX =    0.0006              !
 ! D20   D(7,3,4,9)              2.1875         -DE/DX =   -0.0009              !
 ! D21   D(3,4,5,8)           -178.4562         -DE/DX =   -0.0006              !
 ! D22   D(3,4,5,19)             2.1404         -DE/DX =   -0.0007              !
 ! D23   D(9,4,5,8)             -2.2081         -DE/DX =    0.0009              !
 ! D24   D(9,4,5,19)           178.3885         -DE/DX =    0.0008              !
 ! D25   D(3,4,9,10)           -60.0001         -DE/DX =    0.0042              !
 ! D26   D(3,4,9,12)           125.7057         -DE/DX =    0.002               !
 ! D27   D(5,4,9,10)           123.8652         -DE/DX =    0.0028              !
 ! D28   D(5,4,9,12)           -50.4291         -DE/DX =    0.0005              !
 ! D29   D(4,5,19,1)            -1.199          -DE/DX =    0.0003              !
 ! D30   D(4,5,19,20)          179.1512         -DE/DX =    0.0002              !
 ! D31   D(8,5,19,1)           179.3993         -DE/DX =    0.0002              !
 ! D32   D(8,5,19,20)           -0.2505         -DE/DX =    0.0001              !
 ! D33   D(4,9,10,11)            3.3613         -DE/DX =   -0.0012              !
 ! D34   D(4,9,10,13)         -177.6498         -DE/DX =   -0.0012              !
 ! D35   D(12,9,10,11)         177.442          -DE/DX =    0.0012              !
 ! D36   D(12,9,10,13)          -3.5691         -DE/DX =    0.0012              !
 ! D37   D(1,14,16,17)          -0.0291         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         179.9755         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -179.9656         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.039          -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02741754 RMS(Int)=  0.04691180
 Iteration  2 RMS(Cart)=  0.01204046 RMS(Int)=  0.04416000
 Iteration  3 RMS(Cart)=  0.00540165 RMS(Int)=  0.04317331
 Iteration  4 RMS(Cart)=  0.00243439 RMS(Int)=  0.04278371
 Iteration  5 RMS(Cart)=  0.00109800 RMS(Int)=  0.04261956
 Iteration  6 RMS(Cart)=  0.00049536 RMS(Int)=  0.04254789
 Iteration  7 RMS(Cart)=  0.00022350 RMS(Int)=  0.04251605
 Iteration  8 RMS(Cart)=  0.00010084 RMS(Int)=  0.04250178
 Iteration  9 RMS(Cart)=  0.00004550 RMS(Int)=  0.04249536
 Iteration 10 RMS(Cart)=  0.00002053 RMS(Int)=  0.04249247
 Iteration 11 RMS(Cart)=  0.00000926 RMS(Int)=  0.04249116
 Iteration 12 RMS(Cart)=  0.00000418 RMS(Int)=  0.04249058
 Iteration 13 RMS(Cart)=  0.00000189 RMS(Int)=  0.04249031
 Iteration 14 RMS(Cart)=  0.00000085 RMS(Int)=  0.04249019
 Iteration  1 RMS(Cart)=  0.02681393 RMS(Int)=  0.03038943
 Iteration  2 RMS(Cart)=  0.02655969 RMS(Int)=  0.02832719
 Iteration  3 RMS(Cart)=  0.02384066 RMS(Int)=  0.03217233
 Iteration  4 RMS(Cart)=  0.01306832 RMS(Int)=  0.03609156
 Iteration  5 RMS(Cart)=  0.00717097 RMS(Int)=  0.03862942
 Iteration  6 RMS(Cart)=  0.00393547 RMS(Int)=  0.04011619
 Iteration  7 RMS(Cart)=  0.00215968 RMS(Int)=  0.04095719
 Iteration  8 RMS(Cart)=  0.00118508 RMS(Int)=  0.04142575
 Iteration  9 RMS(Cart)=  0.00065025 RMS(Int)=  0.04168490
 Iteration 10 RMS(Cart)=  0.00035678 RMS(Int)=  0.04182770
 Iteration 11 RMS(Cart)=  0.00019575 RMS(Int)=  0.04190623
 Iteration 12 RMS(Cart)=  0.00010740 RMS(Int)=  0.04194937
 Iteration 13 RMS(Cart)=  0.00005893 RMS(Int)=  0.04197306
 Iteration 14 RMS(Cart)=  0.00003233 RMS(Int)=  0.04198606
 Iteration 15 RMS(Cart)=  0.00001774 RMS(Int)=  0.04199319
 Iteration 16 RMS(Cart)=  0.00000973 RMS(Int)=  0.04199711
 Iteration 17 RMS(Cart)=  0.00000534 RMS(Int)=  0.04199926
 Iteration 18 RMS(Cart)=  0.00000293 RMS(Int)=  0.04200044
 Iteration 19 RMS(Cart)=  0.00000161 RMS(Int)=  0.04200108
 Iteration 20 RMS(Cart)=  0.00000088 RMS(Int)=  0.04200144
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:12:11 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        0.341378   -1.402325    0.147128
      2          6           0       -0.837173   -0.753565   -0.309100
      3          6           0       -0.963264    0.643504   -0.244338
      4          6           0        0.068859    1.447007    0.306691
      5          6           0        1.260260    0.804808    0.732645
      6          1           0       -1.661735   -1.349069   -0.722359
      7          1           0       -1.876683    1.126196   -0.618579
      8          1           0        2.090049    1.409416    1.123441
      9          6           0       -0.027796    2.956490    0.305553
     10          6           0       -0.681857    3.665323   -0.631285
     11          1           0       -1.131254    3.190463   -1.516419
     12          1           0        0.321380    3.464124    1.220093
     13          1           0       -0.810638    4.751259   -0.545510
     14          6           0        0.526310   -2.888643    0.096701
     15          1           0        1.493915   -3.240063    0.486125
     16          6           0       -0.355299   -3.791088   -0.366822
     17          1           0       -1.335405   -3.508672   -0.768389
     18          1           0       -0.126484   -4.863181   -0.362024
     19          6           0        1.388955   -0.591456    0.661819
     20          1           0        2.316482   -1.070526    1.004627
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420569   0.000000
     3  C    2.457794   1.404242   0.000000
     4  C    2.866779   2.458172   1.419341   0.000000
     5  C    2.461425   2.813003   2.434045   1.418905   0.000000
     6  H    2.184332   1.097866   2.164881   3.445568   3.910790
     7  H    3.449568   2.170221   1.098810   2.178113   3.430671
     8  H    3.452090   3.911430   3.432223   2.180299   1.098554
     9  C    4.377289   3.846739   2.554875   1.512575   2.543862
    10  C    5.228192   4.433340   3.059463   2.522756   3.716809
    11  H    5.101935   4.135150   2.851914   2.793500   4.058199
    12  H    4.983370   4.633527   3.427939   2.228638   2.862003
    13  H    6.298689   5.509962   4.121608   3.523896   4.636461
    14  C    1.498627   2.565602   3.848531   4.364770   3.818990
    15  H    2.195573   3.499861   4.653321   4.902205   4.059107
    16  C    2.540805   3.076049   4.477748   5.298223   4.994109
    17  H    2.843672   2.837216   4.201628   5.261797   5.253255
    18  H    3.529257   4.170950   5.571142   6.348529   5.936957
    19  C    1.421208   2.434051   2.806987   2.454404   1.403970
    20  H    2.178631   3.431018   3.905707   3.446288   2.169438
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.486746   0.000000
     8  H    5.009201   4.341636   0.000000
     9  C    4.718495   2.760865   2.747298   0.000000
    10  C    5.110047   2.806232   3.981412   1.344584   0.000000
    11  H    4.638889   2.371283   4.529656   2.142882   1.100414
    12  H    5.556319   3.698391   2.712813   1.102723   2.115317
    13  H    6.161951   3.779269   4.729407   2.135028   1.096904
    14  C    2.797980   4.733384   4.687513   5.875052   6.704036
    15  H    3.872263   5.625435   4.730667   6.383219   7.325773
    16  C    2.792247   5.153413   5.936822   6.788900   7.468243
    17  H    2.184605   4.668771   6.284930   6.682927   7.205007
    18  H    3.851730   6.245131   6.816531   7.848736   8.550809
    19  C    3.434623   3.905654   2.169819   3.836930   4.907193
    20  H    4.345835   5.004300   2.493091   4.711816   5.839051
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.110230   0.000000
    13  H    1.865889   2.460799   0.000000
    14  C    6.504245   6.454583   7.782542   0.000000
    15  H    7.228649   6.845413   8.380720   1.100639   0.000000
    16  C    7.117987   7.457499   8.556340   1.344060   2.109677
    17  H    6.743860   7.437666   8.279584   2.144481   3.106607
    18  H    8.197767   8.488091   9.640497   2.129641   2.445314
    19  C    5.039751   4.230734   5.902580   2.518051   2.656503
    20  H    6.033124   4.958822   6.787856   2.708245   2.377468
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096185   0.000000
    18  H    1.096250   1.860462   0.000000
    19  C    3.786578   4.240021   4.646767   0.000000
    20  H    4.052252   4.735443   4.713815   1.098787   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 7.23D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.424900    0.218351   -0.009179
      2          6           0        0.699374   -0.994732    0.132445
      3          6           0       -0.702937   -0.992742    0.206035
      4          6           0       -1.436122    0.222097    0.172370
      5          6           0       -0.716311    1.432344   -0.002178
      6          1           0        1.238817   -1.949666    0.181570
      7          1           0       -1.245182   -1.943973    0.298291
      8          1           0       -1.264506    2.381645   -0.073808
      9          6           0       -2.948693    0.224922    0.170540
     10          6           0       -3.699764   -0.754921   -0.362100
     11          1           0       -3.256172   -1.599752   -0.910185
     12          1           0       -3.431597    0.997908    0.791261
     13          1           0       -4.791788   -0.763390   -0.259092
     14          6           0        2.920163    0.269570   -0.095485
     15          1           0        3.335015    1.283203   -0.204352
     16          6           0        3.762075   -0.777299   -0.053727
     17          1           0        3.415244   -1.811720    0.052588
     18          1           0        4.846954   -0.637047   -0.125364
     19          6           0        0.685366    1.429782   -0.082361
     20          1           0        1.224911    2.378554   -0.209068
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1035257      0.7048264      0.6087378
 Leave Link  202 at Mon Sep  1 17:12:11 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.2272544646 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=   20 SFac= 1.00D+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 17:12:11 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:12:11 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:12:11 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999764    0.021456    0.001356    0.003061 Ang=   2.49 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.202346905674    
 Leave Link  401 at Mon Sep  1 17:12:12 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.243861464592    
 DIIS: error= 2.14D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.243861464592     IErMin= 1 ErrMin= 2.14D-02
 ErrMax= 2.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 1.85D-02
 IDIUse=3 WtCom= 7.86D-01 WtEn= 2.14D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.88D-03 MaxDP=1.66D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.250260646390     Delta-E=       -0.006399181798 Rises=F Damp=F
 DIIS: error= 2.00D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.250260646390     IErMin= 2 ErrMin= 2.00D-02
 ErrMax= 2.00D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-02 BMatP= 1.85D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.209D+00 0.791D+00
 Coeff:      0.209D+00 0.791D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=7.19D-03 MaxDP=8.72D-02 DE=-6.40D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.288316153081     Delta-E=       -0.038055506691 Rises=F Damp=F
 DIIS: error= 8.22D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.288316153081     IErMin= 3 ErrMin= 8.22D-03
 ErrMax= 8.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 1.85D-02
 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.22D-02
 Coeff-Com:  0.672D-01 0.320D+00 0.613D+00
 Coeff-En:   0.000D+00 0.919D-01 0.908D+00
 Coeff:      0.617D-01 0.301D+00 0.637D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=3.19D-03 MaxDP=5.54D-02 DE=-3.81D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.299483462830     Delta-E=       -0.011167309749 Rises=F Damp=F
 DIIS: error= 7.40D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299483462830     IErMin= 4 ErrMin= 7.40D-03
 ErrMax= 7.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 1.17D-02
 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.40D-02
 Coeff-Com: -0.107D-02 0.164D+00 0.414D+00 0.423D+00
 Coeff-En:   0.000D+00 0.000D+00 0.164D+00 0.836D+00
 Coeff:     -0.993D-03 0.152D+00 0.395D+00 0.453D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.40D-03 MaxDP=3.25D-02 DE=-1.12D-02 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.303537727500     Delta-E=       -0.004054264670 Rises=F Damp=F
 DIIS: error= 1.68D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.303537727500     IErMin= 5 ErrMin= 1.68D-03
 ErrMax= 1.68D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 3.36D-03
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02
 Coeff-Com: -0.306D-02 0.127D-01 0.557D-01 0.206D+00 0.728D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.355D-02 0.996D+00
 Coeff:     -0.301D-02 0.124D-01 0.547D-01 0.203D+00 0.733D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=2.98D-04 MaxDP=6.01D-03 DE=-4.05D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.303729270514     Delta-E=       -0.000191543014 Rises=F Damp=F
 DIIS: error= 3.80D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.303729270514     IErMin= 6 ErrMin= 3.80D-04
 ErrMax= 3.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.61D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03
 Coeff-Com: -0.152D-02-0.416D-03 0.122D-01 0.971D-01 0.422D+00 0.471D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.152D-02-0.415D-03 0.122D-01 0.967D-01 0.421D+00 0.473D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=7.85D-05 MaxDP=1.32D-03 DE=-1.92D-04 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.303745330189     Delta-E=       -0.000016059675 Rises=F Damp=F
 DIIS: error= 4.60D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.303745330189     IErMin= 7 ErrMin= 4.60D-05
 ErrMax= 4.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.30D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.757D-03-0.352D-03 0.553D-02 0.473D-01 0.206D+00 0.243D+00
 Coeff-Com:  0.499D+00
 Coeff:     -0.757D-03-0.352D-03 0.553D-02 0.473D-01 0.206D+00 0.243D+00
 Coeff:      0.499D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.75D-04 DE=-1.61D-05 OVMax= 0.00D+00

 Cycle   8  Pass 0  IDiag  1:
 E= -382.303745510567     Delta-E=       -0.000000180378 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.303745510567     IErMin= 8 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 1.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-03-0.958D-04 0.629D-03 0.681D-02 0.289D-01 0.399D-01
 Coeff-Com:  0.269D+00 0.655D+00
 Coeff:     -0.121D-03-0.958D-04 0.629D-03 0.681D-02 0.289D-01 0.399D-01
 Coeff:      0.269D+00 0.655D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=3.57D-06 MaxDP=8.89D-05 DE=-1.80D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -382.303746340744     Delta-E=       -0.000000830177 Rises=F Damp=F
 DIIS: error= 8.46D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.303746340744     IErMin= 1 ErrMin= 8.46D-06
 ErrMax= 8.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 3.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=3.57D-06 MaxDP=8.89D-05 DE=-8.30D-07 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.303746338495     Delta-E=        0.000000002248 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.303746340744     IErMin= 1 ErrMin= 8.46D-06
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-09 BMatP= 3.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.583D+00 0.417D+00
 Coeff:      0.583D+00 0.417D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=4.43D-05 DE= 2.25D-09 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.303746346374     Delta-E=       -0.000000007878 Rises=F Damp=F
 DIIS: error= 2.85D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.303746346374     IErMin= 3 ErrMin= 2.85D-06
 ErrMax= 2.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 3.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.833D-01 0.197D+00 0.719D+00
 Coeff:      0.833D-01 0.197D+00 0.719D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=4.84D-07 MaxDP=1.02D-05 DE=-7.88D-09 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.303746346757     Delta-E=       -0.000000000383 Rises=F Damp=F
 DIIS: error= 5.90D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.303746346757     IErMin= 4 ErrMin= 5.90D-07
 ErrMax= 5.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-11 BMatP= 3.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-01 0.628D-01 0.373D+00 0.577D+00
 Coeff:     -0.131D-01 0.628D-01 0.373D+00 0.577D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=3.42D-06 DE=-3.83D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.303746346819     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 2.23D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.303746346819     IErMin= 5 ErrMin= 2.23D-07
 ErrMax= 2.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 4.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-01 0.312D-01 0.196D+00 0.333D+00 0.450D+00
 Coeff:     -0.101D-01 0.312D-01 0.196D+00 0.333D+00 0.450D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=4.19D-08 MaxDP=8.42D-07 DE=-6.17D-11 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.303746346828     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 3.44D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.303746346828     IErMin= 6 ErrMin= 3.44D-08
 ErrMax= 3.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-14 BMatP= 2.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-02 0.562D-02 0.349D-01 0.623D-01 0.146D+00 0.753D+00
 Coeff:     -0.226D-02 0.562D-02 0.349D-01 0.623D-01 0.146D+00 0.753D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=8.58D-09 MaxDP=1.41D-07 DE=-9.21D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.303746347     A.U. after   14 cycles
            NFock= 14  Conv=0.86D-08     -V/T= 2.0172
 KE= 3.758431904998D+02 PE=-1.777115307449D+03 EE= 5.727411161373D+02
 Leave Link  502 at Mon Sep  1 17:12:24 2014, MaxMem=   131072000 cpu:        11.8
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:12:24 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 17:12:24 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:12:27 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.78281754D-02-9.35150595D-03 1.25499750D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000400139   -0.000504542    0.000008016
      2        6          -0.000777258    0.001298317   -0.000188972
      3        6          -0.001303576   -0.001314119    0.000658644
      4        6           0.007647621    0.005449623   -0.011387319
      5        6          -0.001270920   -0.000919211    0.004864685
      6        1           0.000199436    0.000098785   -0.000115222
      7        1          -0.000024830   -0.000678365    0.001087956
      8        1          -0.000211360    0.000027292    0.000431758
      9        6          -0.016705923   -0.003510968    0.007137367
     10        6           0.000301328   -0.001896171    0.000141959
     11        1           0.002692179    0.001539552    0.001694064
     12        1           0.007491127   -0.000091483   -0.004207848
     13        1           0.001216973   -0.000008152   -0.000591525
     14        6           0.000074424    0.000142783    0.000089275
     15        1          -0.000134977    0.000047884   -0.000064854
     16        6          -0.000128454    0.000044615   -0.000002441
     17        1           0.000141039   -0.000032450    0.000110925
     18        1           0.000000169    0.000020069   -0.000030048
     19        6           0.000428773    0.000252171    0.000562665
     20        1          -0.000035909    0.000034368   -0.000199083
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016705923 RMS     0.003384896
 Leave Link  716 at Mon Sep  1 17:12:27 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006134047 RMS     0.001374467
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point     6 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13185D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00392   0.01305   0.01603   0.01808   0.01882
     Eigenvalues ---    0.01924   0.01946   0.01970   0.01977   0.02135
     Eigenvalues ---    0.02492   0.02780   0.02863   0.03444   0.04094
     Eigenvalues ---    0.04367   0.13265   0.14712   0.15521   0.15674
     Eigenvalues ---    0.15985   0.16001   0.16005   0.16010   0.16095
     Eigenvalues ---    0.16122   0.17502   0.20418   0.22010   0.22227
     Eigenvalues ---    0.23015   0.23919   0.25097   0.32378   0.32856
     Eigenvalues ---    0.33642   0.33823   0.33839   0.33914   0.34043
     Eigenvalues ---    0.34103   0.34132   0.34172   0.34418   0.34884
     Eigenvalues ---    0.38079   0.39603   0.41304   0.43022   0.44505
     Eigenvalues ---    0.46851   0.56396   0.628001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.29414315D-03 EMin= 3.91540080D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.06427633 RMS(Int)=  0.01198577
 Iteration  2 RMS(Cart)=  0.01789849 RMS(Int)=  0.00136765
 Iteration  3 RMS(Cart)=  0.00041557 RMS(Int)=  0.00132480
 Iteration  4 RMS(Cart)=  0.00000050 RMS(Int)=  0.00132480
 Iteration  1 RMS(Cart)=  0.00002861 RMS(Int)=  0.00001802
 Iteration  2 RMS(Cart)=  0.00001573 RMS(Int)=  0.00002013
 Iteration  3 RMS(Cart)=  0.00000865 RMS(Int)=  0.00002276
 Iteration  4 RMS(Cart)=  0.00000476 RMS(Int)=  0.00002451
 Iteration  5 RMS(Cart)=  0.00000262 RMS(Int)=  0.00002554
 Iteration  6 RMS(Cart)=  0.00000144 RMS(Int)=  0.00002613
 Iteration  7 RMS(Cart)=  0.00000079 RMS(Int)=  0.00002646
 ITry= 1 IFail=0 DXMaxC= 3.86D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68449   0.00075   0.00000   0.00139   0.00121   2.68569
    R2        2.83199  -0.00023   0.00000  -0.00167  -0.00167   2.83032
    R3        2.68569   0.00017   0.00000   0.00223   0.00206   2.68775
    R4        2.65363  -0.00101   0.00000  -0.00181  -0.00181   2.65182
    R5        2.07467  -0.00016   0.00000  -0.00050  -0.00050   2.07417
    R6        2.68217   0.00084   0.00000   0.00182   0.00200   2.68416
    R7        2.07645  -0.00065   0.00000  -0.00201  -0.00201   2.07444
    R8        2.68134   0.00077   0.00000   0.00561   0.00579   2.68713
    R9        2.85835  -0.00364   0.00000  -0.02061  -0.02061   2.83774
   R10        2.07597   0.00001   0.00000  -0.00014  -0.00014   2.07582
   R11        2.65312  -0.00038   0.00000  -0.00283  -0.00282   2.65030
   R12        2.54089  -0.00310   0.00000  -0.00386  -0.00386   2.53703
   R13        2.08385  -0.00116   0.00000  -0.00381  -0.00381   2.08004
   R14        2.07948  -0.00312   0.00000  -0.00951  -0.00951   2.06997
   R15        2.07285  -0.00020   0.00000  -0.00055  -0.00055   2.07230
   R16        2.07991  -0.00016   0.00000  -0.00053  -0.00053   2.07937
   R17        2.53990  -0.00006   0.00000   0.00033   0.00033   2.54023
   R18        2.07149  -0.00018   0.00000  -0.00057  -0.00057   2.07092
   R19        2.07161  -0.00002   0.00000  -0.00004  -0.00004   2.07157
   R20        2.07641  -0.00011   0.00000  -0.00033  -0.00033   2.07607
    A1        2.14660  -0.00006   0.00000   0.00035   0.00047   2.14707
    A2        2.05700   0.00016   0.00000   0.00018  -0.00013   2.05686
    A3        2.07955  -0.00010   0.00000  -0.00042  -0.00030   2.07925
    A4        2.11069   0.00021   0.00000   0.00160   0.00148   2.11217
    A5        2.09010  -0.00011   0.00000  -0.00063  -0.00060   2.08950
    A6        2.08239  -0.00010   0.00000  -0.00093  -0.00090   2.08149
    A7        2.11277  -0.00015   0.00000   0.00022   0.00048   2.11325
    A8        2.08976  -0.00028   0.00000  -0.00218  -0.00232   2.08744
    A9        2.08063   0.00043   0.00000   0.00194   0.00181   2.08245
   A10        2.06112  -0.00008   0.00000  -0.00037  -0.00203   2.05909
   A11        2.11553   0.00136   0.00000   0.02115   0.01881   2.13434
   A12        2.10082  -0.00100   0.00000  -0.00876  -0.01109   2.08974
   A13        2.08510  -0.00018   0.00000  -0.00269  -0.00282   2.08228
   A14        2.10824   0.00020   0.00000   0.00181   0.00207   2.11031
   A15        2.08984  -0.00002   0.00000   0.00088   0.00075   2.09059
   A16        2.16242   0.00288   0.00000   0.03373   0.02693   2.18935
   A17        2.02478  -0.00165   0.00000  -0.00624  -0.01304   2.01174
   A18        2.08196  -0.00027   0.00000   0.00642  -0.00040   2.08157
   A19        2.13129   0.00005   0.00000   0.00097   0.00091   2.13221
   A20        2.12296  -0.00010   0.00000  -0.00241  -0.00247   2.12049
   A21        2.02881   0.00009   0.00000   0.00173   0.00168   2.03048
   A22        1.99681   0.00002   0.00000   0.00035   0.00035   1.99716
   A23        2.21003  -0.00003   0.00000  -0.00020  -0.00020   2.20983
   A24        2.07634   0.00001   0.00000  -0.00015  -0.00015   2.07619
   A25        2.14102  -0.00003   0.00000  -0.00018  -0.00018   2.14084
   A26        2.11556   0.00002   0.00000   0.00011   0.00010   2.11567
   A27        2.02660   0.00001   0.00000   0.00007   0.00007   2.02667
   A28        2.11545  -0.00028   0.00000  -0.00073  -0.00083   2.11462
   A29        2.07881   0.00011   0.00000  -0.00071  -0.00067   2.07814
   A30        2.08891   0.00017   0.00000   0.00147   0.00151   2.09042
    D1       -3.13899  -0.00007   0.00000  -0.00199  -0.00208  -3.14107
    D2       -0.00151   0.00013   0.00000   0.01028   0.01038   0.00886
    D3       -0.00694   0.00028   0.00000   0.01029   0.01021   0.00328
    D4        3.13054   0.00048   0.00000   0.02257   0.02267  -3.12997
    D5        3.14057   0.00012   0.00000   0.00017   0.00017   3.14074
    D6       -0.00005   0.00010   0.00000  -0.00201  -0.00200  -0.00205
    D7        0.00864  -0.00024   0.00000  -0.01228  -0.01228  -0.00364
    D8       -3.13198  -0.00026   0.00000  -0.01445  -0.01445   3.13675
    D9        0.01249  -0.00029   0.00000  -0.01157  -0.01166   0.00082
   D10       -3.12372  -0.00042   0.00000  -0.01741  -0.01731  -3.14103
   D11       -3.13827   0.00005   0.00000   0.00023   0.00014  -3.13812
   D12        0.00871  -0.00008   0.00000  -0.00560  -0.00550   0.00321
   D13       -0.02568   0.00057   0.00000   0.02678   0.02698   0.00130
   D14        3.12345   0.00076   0.00000   0.03036   0.03074  -3.12899
   D15        3.12001   0.00038   0.00000   0.01456   0.01457   3.13458
   D16       -0.01404   0.00057   0.00000   0.01814   0.01834   0.00430
   D17        0.05162  -0.00140   0.00000  -0.06132  -0.06133  -0.00971
   D18        3.07901   0.00121   0.00000   0.05786   0.05883   3.13783
   D19       -3.09748  -0.00159   0.00000  -0.06490  -0.06510   3.12060
   D20       -0.07009   0.00102   0.00000   0.05427   0.05505  -0.01504
   D21        3.09708   0.00134   0.00000   0.05462   0.05432  -3.13179
   D22       -0.04597   0.00138   0.00000   0.05987   0.05976   0.01379
   D23        0.06869  -0.00141   0.00000  -0.06555  -0.06468   0.00401
   D24       -3.07436  -0.00137   0.00000  -0.06029  -0.05924  -3.13360
   D25       -0.52360  -0.00263   0.00000   0.00000   0.00001  -0.52360
   D26        2.43698   0.00340   0.00000   0.21703   0.21641   2.65339
   D27        2.50121   0.00011   0.00000   0.12247   0.12284   2.62405
   D28       -0.82139   0.00613   0.00000   0.33950   0.33924  -0.48215
   D29        0.01447  -0.00056   0.00000  -0.02419  -0.02402  -0.00955
   D30       -3.13254  -0.00043   0.00000  -0.01834  -0.01834   3.13231
   D31       -3.12858  -0.00052   0.00000  -0.01893  -0.01855   3.13605
   D32        0.00760  -0.00039   0.00000  -0.01307  -0.01288  -0.00528
   D33       -0.08620   0.00160   0.00000   0.09768   0.09801   0.01182
   D34        3.03783   0.00422   0.00000   0.11808   0.11841  -3.12695
   D35       -3.04121  -0.00449   0.00000  -0.12493  -0.12526   3.11672
   D36        0.08281  -0.00187   0.00000  -0.10453  -0.10486  -0.02204
   D37       -0.00044  -0.00003   0.00000  -0.00025  -0.00026  -0.00070
   D38        3.14121  -0.00001   0.00000   0.00258   0.00258  -3.13940
   D39       -3.14102  -0.00006   0.00000  -0.00252  -0.00252   3.13964
   D40        0.00063  -0.00003   0.00000   0.00032   0.00032   0.00094
         Item               Value     Threshold  Converged?
 Maximum Force            0.006417     0.000450     NO 
 RMS     Force            0.001318     0.000300     NO 
 Maximum Displacement     0.385767     0.001800     NO 
 RMS     Displacement     0.077089     0.001200     NO 
 Predicted change in Energy=-3.372985D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:12:27 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        0.341337   -1.408610    0.140261
      2          6           0       -0.828765   -0.767651   -0.349498
      3          6           0       -0.961063    0.628656   -0.304442
      4          6           0        0.070174    1.446034    0.230319
      5          6           0        1.237176    0.805720    0.730419
      6          1           0       -1.647105   -1.371014   -0.763029
      7          1           0       -1.879976    1.098608   -0.678325
      8          1           0        2.044352    1.416296    1.157408
      9          6           0       -0.040725    2.942508    0.287506
     10          6           0       -0.727405    3.705856   -0.577469
     11          1           0       -1.288084    3.277635   -1.415400
     12          1           0        0.525519    3.424873    1.098832
     13          1           0       -0.753670    4.797990   -0.482007
     14          6           0        0.529976   -2.894186    0.113636
     15          1           0        1.489352   -3.238585    0.528090
     16          6           0       -0.341094   -3.804701   -0.354512
     17          1           0       -1.313596   -3.529611   -0.778212
     18          1           0       -0.111634   -4.876334   -0.328686
     19          6           0        1.370869   -0.589482    0.680654
     20          1           0        2.284362   -1.064002    1.064458
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421208   0.000000
     3  C    2.458549   1.403284   0.000000
     4  C    2.868908   2.458593   1.420397   0.000000
     5  C    2.460503   2.812443   2.436093   1.421969   0.000000
     6  H    2.184319   1.097604   2.163247   3.445511   3.909941
     7  H    3.448255   2.167048   1.097745   2.179318   3.433218
     8  H    3.451803   3.910907   3.433643   2.181228   1.098478
     9  C    4.370342   3.846045   2.559558   1.501668   2.528847
    10  C    5.274004   4.480459   3.098113   2.528923   3.739109
    11  H    5.199615   4.208499   2.891066   2.812121   4.134228
    12  H    4.931059   4.637780   3.463803   2.208497   2.739004
    13  H    6.333099   5.567725   4.178264   3.524449   4.622950
    14  C    1.497741   2.565701   3.848169   4.366067   3.817049
    15  H    2.194802   3.499906   4.653300   4.903915   4.057208
    16  C    2.540032   3.075959   4.476776   5.299187   4.992394
    17  H    2.842717   2.836772   4.199990   5.262033   5.251429
    18  H    3.528485   4.170850   5.570192   6.349636   5.935212
    19  C    1.422298   2.435436   2.809303   2.457220   1.402476
    20  H    2.179046   3.432005   3.907910   3.449449   2.168881
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.482023   0.000000
     8  H    5.008396   4.344099   0.000000
     9  C    4.721288   2.777705   2.726463   0.000000
    10  C    5.162838   2.852426   3.991807   1.342539   0.000000
    11  H    4.707911   2.375242   4.603157   2.137312   1.095382
    12  H    5.584564   3.788958   2.518862   1.100708   2.111576
    13  H    6.239697   3.872019   4.685346   2.131491   1.096613
    14  C    2.797906   4.730484   4.686475   5.867106   6.754198
    15  H    3.871973   5.623083   4.729903   6.372200   7.373027
    16  C    2.792021   5.149316   5.935913   6.784338   7.523790
    17  H    2.184261   4.663815   6.283664   6.681637   7.261948
    18  H    3.851440   6.240931   6.815713   7.843406   8.607849
    19  C    3.435576   3.906977   2.168875   3.823888   4.943233
    20  H    4.346309   5.005586   2.493617   4.697001   5.875220
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.103578   0.000000
    13  H    1.862337   2.453738   0.000000
    14  C    6.613220   6.395400   7.821261   0.000000
    15  H    7.345232   6.756951   8.404641   1.100357   0.000000
    16  C    7.223694   7.424955   8.613522   1.344233   2.109504
    17  H    6.837050   7.434411   8.351658   2.144275   3.106065
    18  H    8.309766   8.447118   9.696818   2.129841   2.445291
    19  C    5.139851   4.123655   5.906801   2.517990   2.656136
    20  H    6.145070   4.821277   6.781161   2.707675   2.376666
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095882   0.000000
    18  H    1.096229   1.860229   0.000000
    19  C    3.786822   4.240165   4.646901   0.000000
    20  H    4.051904   4.734972   4.713334   1.098610   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.17D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.430559    0.216622   -0.013051
      2          6           0        0.708333   -1.001755    0.104334
      3          6           0       -0.693661   -1.008435    0.164108
      4          6           0       -1.435767    0.201367    0.107688
      5          6           0       -0.714372    1.422091    0.000828
      6          1           0        1.252105   -1.953730    0.157165
      7          1           0       -1.227485   -1.962137    0.266730
      8          1           0       -1.266077    2.371295   -0.035058
      9          6           0       -2.936162    0.225472    0.164597
     10          6           0       -3.747906   -0.745299   -0.283829
     11          1           0       -3.362130   -1.667202   -0.732308
     12          1           0       -3.375639    1.142710    0.585421
     13          1           0       -4.838944   -0.653971   -0.221736
     14          6           0        2.925579    0.275836   -0.081158
     15          1           0        3.337085    1.292318   -0.171779
     16          6           0        3.771931   -0.767735   -0.041011
     17          1           0        3.428625   -1.804465    0.050035
     18          1           0        4.857003   -0.621719   -0.095906
     19          6           0        0.686604    1.427775   -0.063775
     20          1           0        1.224636    2.381270   -0.154954
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1624047      0.7009418      0.6044089
 Leave Link  202 at Mon Sep  1 17:12:27 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0630819753 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=   20 SFac= 1.00D+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 17:12:27 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:12:27 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:12:27 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000752   -0.000635    0.000618 Ang=   0.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.205429869207    
 Leave Link  401 at Mon Sep  1 17:12:28 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.295854694280    
 DIIS: error= 6.20D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.295854694280     IErMin= 1 ErrMin= 6.20D-03
 ErrMax= 6.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 3.17D-03
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.20D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 GapD=    0.506 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.80D-03 MaxDP=4.33D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306686278551     Delta-E=       -0.010831584271 Rises=F Damp=F
 DIIS: error= 8.15D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306686278551     IErMin= 2 ErrMin= 8.15D-04
 ErrMax= 8.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-05 BMatP= 3.17D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.15D-03
 Coeff-Com: -0.113D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.112D+00 0.111D+01
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.93D-04 MaxDP=6.71D-03 DE=-1.08D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306852493751     Delta-E=       -0.000166215199 Rises=F Damp=F
 DIIS: error= 4.17D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306852493751     IErMin= 3 ErrMin= 4.17D-04
 ErrMax= 4.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-06 BMatP= 4.44D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
 Coeff-Com: -0.549D-01 0.512D+00 0.542D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.546D-01 0.510D+00 0.544D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=9.73D-05 MaxDP=2.76D-03 DE=-1.66D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306860503681     Delta-E=       -0.000008009930 Rises=F Damp=F
 DIIS: error= 2.62D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306860503681     IErMin= 4 ErrMin= 2.62D-04
 ErrMax= 2.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 9.23D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03
 Coeff-Com: -0.367D-02 0.185D-01 0.374D+00 0.612D+00
 Coeff-En:   0.000D+00 0.000D+00 0.296D+00 0.704D+00
 Coeff:     -0.366D-02 0.184D-01 0.373D+00 0.612D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.87D-05 MaxDP=1.02D-03 DE=-8.01D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.306864824745     Delta-E=       -0.000004321064 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306864824745     IErMin= 5 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 3.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-02-0.151D-01 0.860D-01 0.171D+00 0.758D+00
 Coeff:      0.113D-02-0.151D-01 0.860D-01 0.171D+00 0.758D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=5.67D-06 MaxDP=8.17D-05 DE=-4.32D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.306839833226     Delta-E=        0.000024991519 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306839833226     IErMin= 1 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-09 BMatP= 7.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=5.67D-06 MaxDP=8.17D-05 DE= 2.50D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306839823446     Delta-E=        0.000000009780 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306839833226     IErMin= 1 ErrMin= 1.45D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 7.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.592D+00 0.408D+00
 Coeff:      0.592D+00 0.408D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.12D-06 MaxDP=5.64D-05 DE= 9.78D-09 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306839845125     Delta-E=       -0.000000021678 Rises=F Damp=F
 DIIS: error= 2.82D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306839845125     IErMin= 3 ErrMin= 2.82D-06
 ErrMax= 2.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 7.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D+00 0.164D+00 0.686D+00
 Coeff:      0.151D+00 0.164D+00 0.686D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=5.88D-07 MaxDP=1.17D-05 DE=-2.17D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306839845442     Delta-E=       -0.000000000318 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306839845442     IErMin= 4 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 3.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-02 0.400D-01 0.422D+00 0.534D+00
 Coeff:      0.371D-02 0.400D-01 0.422D+00 0.534D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=6.33D-06 DE=-3.18D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306839845599     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 4.18D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306839845599     IErMin= 5 ErrMin= 4.18D-07
 ErrMax= 4.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-12 BMatP= 1.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.837D-02 0.109D-01 0.186D+00 0.295D+00 0.517D+00
 Coeff:     -0.837D-02 0.109D-01 0.186D+00 0.295D+00 0.517D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=6.24D-08 MaxDP=1.43D-06 DE=-1.56D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306839845610     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 6.73D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306839845610     IErMin= 6 ErrMin= 6.73D-08
 ErrMax= 6.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 7.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-02 0.380D-02 0.765D-01 0.128D+00 0.261D+00 0.535D+00
 Coeff:     -0.445D-02 0.380D-02 0.765D-01 0.128D+00 0.261D+00 0.535D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=2.35D-07 DE=-1.09D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.306839845609     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 2.01D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306839845610     IErMin= 7 ErrMin= 2.01D-08
 ErrMax= 2.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-14 BMatP= 2.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.407D-03-0.130D-03 0.246D-02 0.649D-02 0.212D-01 0.203D+00
 Coeff-Com:  0.767D+00
 Coeff:     -0.407D-03-0.130D-03 0.246D-02 0.649D-02 0.212D-01 0.203D+00
 Coeff:      0.767D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.71D-09 MaxDP=5.97D-08 DE= 1.02D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306839846     A.U. after   12 cycles
            NFock= 12  Conv=0.37D-08     -V/T= 2.0172
 KE= 3.758492934027D+02 PE=-1.776763463275D+03 EE= 5.725442480515D+02
 Leave Link  502 at Mon Sep  1 17:12:40 2014, MaxMem=   131072000 cpu:        11.5
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:12:40 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 17:12:40 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:12:43 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.73193634D-02 1.23333976D-02 6.90350672D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000638847    0.000281258   -0.000050390
      2        6          -0.000321160    0.000646629    0.000226179
      3        6           0.000604806   -0.000005099   -0.001253921
      4        6           0.000996318   -0.000673341    0.001415714
      5        6          -0.001518745    0.000753729    0.000710083
      6        1           0.000022600   -0.000045387   -0.000099793
      7        1          -0.000245372    0.000014876   -0.000238649
      8        1           0.000023609    0.000097713    0.000003795
      9        6           0.000646581    0.000040748   -0.000196569
     10        6          -0.001157984    0.000183938    0.001057029
     11        1          -0.000514737   -0.000255918   -0.000709198
     12        1           0.001304493   -0.000162219   -0.000689920
     13        1          -0.000064408   -0.000207080   -0.000003907
     14        6          -0.000230885   -0.000151842    0.000037883
     15        1           0.000063286   -0.000001189   -0.000007166
     16        6           0.000063385   -0.000003226    0.000192120
     17        1          -0.000033091    0.000021451   -0.000069164
     18        1           0.000038034    0.000017118   -0.000083784
     19        6          -0.000298979   -0.000595245   -0.000379997
     20        1          -0.000016598    0.000043087    0.000139656
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001518745 RMS     0.000528395
 Leave Link  716 at Mon Sep  1 17:12:43 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001701204 RMS     0.000409279
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point     6 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31169D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -3.09D-03 DEPred=-3.37D-03 R= 9.17D-01
 TightC=F SS=  1.41D+00  RLast= 5.13D-01 DXNew= 3.1715D+00 1.5393D+00
 Trust test= 9.17D-01 RLast= 5.13D-01 DXMaxT set to 1.89D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00391   0.01437   0.01600   0.01807   0.01877
     Eigenvalues ---    0.01925   0.01962   0.01970   0.01993   0.02135
     Eigenvalues ---    0.02460   0.02777   0.02863   0.03443   0.04100
     Eigenvalues ---    0.04375   0.13380   0.14782   0.15536   0.15697
     Eigenvalues ---    0.15986   0.16001   0.16006   0.16012   0.16093
     Eigenvalues ---    0.16123   0.17668   0.20501   0.22013   0.22225
     Eigenvalues ---    0.23055   0.23955   0.25101   0.32340   0.32819
     Eigenvalues ---    0.33642   0.33823   0.33839   0.33920   0.34060
     Eigenvalues ---    0.34103   0.34132   0.34179   0.34418   0.34961
     Eigenvalues ---    0.38081   0.39645   0.41304   0.43021   0.44582
     Eigenvalues ---    0.46854   0.56397   0.627881000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.57404640D-05 EMin= 3.91255498D-03
 Quartic linear search produced a step of  0.18822.
 Iteration  1 RMS(Cart)=  0.01908012 RMS(Int)=  0.00043802
 Iteration  2 RMS(Cart)=  0.00041927 RMS(Int)=  0.00030310
 Iteration  3 RMS(Cart)=  0.00000022 RMS(Int)=  0.00030310
 Iteration  1 RMS(Cart)=  0.00001567 RMS(Int)=  0.00000987
 Iteration  2 RMS(Cart)=  0.00000862 RMS(Int)=  0.00001103
 Iteration  3 RMS(Cart)=  0.00000474 RMS(Int)=  0.00001247
 Iteration  4 RMS(Cart)=  0.00000261 RMS(Int)=  0.00001343
 Iteration  5 RMS(Cart)=  0.00000144 RMS(Int)=  0.00001400
 Iteration  6 RMS(Cart)=  0.00000079 RMS(Int)=  0.00001432
 ITry= 1 IFail=0 DXMaxC= 8.91D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68569   0.00019   0.00023   0.00110   0.00128   2.68698
    R2        2.83032   0.00010  -0.00031   0.00060   0.00029   2.83061
    R3        2.68775  -0.00039   0.00039  -0.00169  -0.00135   2.68640
    R4        2.65182  -0.00054  -0.00034  -0.00160  -0.00194   2.64988
    R5        2.07417   0.00005  -0.00009   0.00021   0.00012   2.07429
    R6        2.68416   0.00002   0.00038   0.00071   0.00114   2.68530
    R7        2.07444   0.00029  -0.00038   0.00134   0.00096   2.07540
    R8        2.68713  -0.00127   0.00109  -0.00470  -0.00357   2.68356
    R9        2.83774  -0.00044  -0.00388   0.00145  -0.00243   2.83531
   R10        2.07582   0.00007  -0.00003   0.00020   0.00017   2.07599
   R11        2.65030   0.00033  -0.00053   0.00173   0.00120   2.65150
   R12        2.53703   0.00051  -0.00073   0.00245   0.00172   2.53875
   R13        2.08004   0.00009  -0.00072   0.00081   0.00009   2.08013
   R14        2.06997   0.00091  -0.00179   0.00460   0.00281   2.07279
   R15        2.07230  -0.00020  -0.00010  -0.00049  -0.00059   2.07170
   R16        2.07937   0.00005  -0.00010   0.00026   0.00016   2.07953
   R17        2.54023  -0.00008   0.00006  -0.00022  -0.00016   2.54008
   R18        2.07092   0.00006  -0.00011   0.00030   0.00019   2.07111
   R19        2.07157  -0.00001  -0.00001  -0.00004  -0.00004   2.07153
   R20        2.07607   0.00002  -0.00006   0.00013   0.00007   2.07614
    A1        2.14707  -0.00004   0.00009  -0.00046  -0.00034   2.14673
    A2        2.05686  -0.00004  -0.00002   0.00015   0.00003   2.05690
    A3        2.07925   0.00008  -0.00006   0.00030   0.00027   2.07952
    A4        2.11217  -0.00004   0.00028  -0.00048  -0.00023   2.11193
    A5        2.08950  -0.00001  -0.00011  -0.00024  -0.00035   2.08915
    A6        2.08149   0.00005  -0.00017   0.00076   0.00059   2.08208
    A7        2.11325  -0.00015   0.00009  -0.00080  -0.00065   2.11260
    A8        2.08744  -0.00006  -0.00044   0.00030  -0.00018   2.08725
    A9        2.08245   0.00021   0.00034   0.00059   0.00088   2.08333
   A10        2.05909   0.00038  -0.00038   0.00197   0.00115   2.06024
   A11        2.13434  -0.00077   0.00354  -0.00694  -0.00402   2.13032
   A12        2.08974   0.00039  -0.00209   0.00492   0.00222   2.09195
   A13        2.08228  -0.00001  -0.00053   0.00061   0.00004   2.08232
   A14        2.11031  -0.00011   0.00039  -0.00109  -0.00063   2.10968
   A15        2.09059   0.00012   0.00014   0.00046   0.00057   2.09115
   A16        2.18935  -0.00053   0.00507  -0.00657  -0.00304   2.18631
   A17        2.01174  -0.00011  -0.00245   0.00083  -0.00315   2.00859
   A18        2.08157   0.00064  -0.00007   0.00560   0.00397   2.08553
   A19        2.13221   0.00013   0.00017  -0.00006   0.00009   2.13229
   A20        2.12049  -0.00004  -0.00046   0.00104   0.00055   2.12104
   A21        2.03048  -0.00010   0.00032  -0.00095  -0.00066   2.02982
   A22        1.99716  -0.00004   0.00007  -0.00028  -0.00022   1.99694
   A23        2.20983   0.00005  -0.00004   0.00022   0.00019   2.21002
   A24        2.07619  -0.00001  -0.00003   0.00006   0.00003   2.07622
   A25        2.14084   0.00000  -0.00003  -0.00002  -0.00005   2.14079
   A26        2.11567   0.00000   0.00002   0.00003   0.00005   2.11572
   A27        2.02667   0.00000   0.00001  -0.00001   0.00001   2.02668
   A28        2.11462  -0.00004  -0.00016   0.00018  -0.00001   2.11461
   A29        2.07814   0.00009  -0.00013   0.00072   0.00060   2.07875
   A30        2.09042  -0.00005   0.00028  -0.00090  -0.00061   2.08981
    D1       -3.14107   0.00000  -0.00039   0.00011  -0.00030  -3.14137
    D2        0.00886  -0.00010   0.00195  -0.00422  -0.00225   0.00661
    D3        0.00328   0.00004   0.00192   0.00437   0.00628   0.00956
    D4       -3.12997  -0.00005   0.00427   0.00004   0.00433  -3.12564
    D5        3.14074  -0.00001   0.00003   0.01351   0.01354  -3.12890
    D6       -0.00205   0.00004  -0.00038   0.01737   0.01699   0.01494
    D7       -0.00364  -0.00005  -0.00231   0.00919   0.00688   0.00324
    D8        3.13675   0.00000  -0.00272   0.01306   0.01033  -3.13610
    D9        0.00082  -0.00002  -0.00220  -0.00242  -0.00463  -0.00381
   D10       -3.14103  -0.00007  -0.00326  -0.00775  -0.01101   3.13115
   D11       -3.13812   0.00003   0.00003   0.00167   0.00169  -3.13644
   D12        0.00321  -0.00003  -0.00104  -0.00366  -0.00469  -0.00148
   D13        0.00130  -0.00006   0.00508  -0.00059   0.00452   0.00582
   D14       -3.12899  -0.00012   0.00579  -0.00903  -0.00319  -3.13218
   D15        3.13458   0.00004   0.00274   0.00372   0.00646   3.14105
   D16        0.00430  -0.00002   0.00345  -0.00473  -0.00125   0.00305
   D17       -0.00971   0.00004  -0.01154  -0.00514  -0.01670  -0.02642
   D18        3.13783  -0.00009   0.01107   0.00555   0.01676  -3.12859
   D19        3.12060   0.00010  -0.01225   0.00328  -0.00902   3.11159
   D20       -0.01504  -0.00004   0.01036   0.01397   0.02445   0.00941
   D21       -3.13179  -0.00003   0.01022   0.00305   0.01325  -3.11854
   D22        0.01379  -0.00001   0.01125   0.00708   0.01833   0.03212
   D23        0.00401   0.00009  -0.01217  -0.00740  -0.01948  -0.01547
   D24       -3.13360   0.00011  -0.01115  -0.00337  -0.01440   3.13519
   D25       -0.52360   0.00170   0.00000   0.00000   0.00000  -0.52360
   D26        2.65339   0.00151   0.04073   0.00464   0.04517   2.69856
   D27        2.62405   0.00156   0.02312   0.01088   0.03406   2.65812
   D28       -0.48215   0.00137   0.06385   0.01552   0.07923  -0.40291
   D29       -0.00955   0.00000  -0.00452  -0.00336  -0.00786  -0.01741
   D30        3.13231   0.00006  -0.00345   0.00201  -0.00145   3.13086
   D31        3.13605   0.00002  -0.00349   0.00069  -0.00276   3.13329
   D32       -0.00528   0.00007  -0.00242   0.00606   0.00366  -0.00162
   D33        0.01182  -0.00007   0.01845   0.00894   0.02750   0.03932
   D34       -3.12695  -0.00015   0.02229  -0.00634   0.01605  -3.11089
   D35        3.11672   0.00012  -0.02358   0.00404  -0.01965   3.09708
   D36       -0.02204   0.00003  -0.01974  -0.01125  -0.03109  -0.05314
   D37       -0.00070   0.00002  -0.00005  -0.00019  -0.00024  -0.00093
   D38       -3.13940  -0.00011   0.00049  -0.00440  -0.00391   3.13988
   D39        3.13964   0.00006  -0.00047   0.00383   0.00336  -3.14018
   D40        0.00094  -0.00006   0.00006  -0.00038  -0.00032   0.00063
         Item               Value     Threshold  Converged?
 Maximum Force            0.001270     0.000450     NO 
 RMS     Force            0.000312     0.000300     NO 
 Maximum Displacement     0.089084     0.001800     NO 
 RMS     Displacement     0.019067     0.001200     NO 
 Predicted change in Energy=-1.218466D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:12:43 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        0.341983   -1.407708    0.141790
      2          6           0       -0.826669   -0.765026   -0.351136
      3          6           0       -0.954610    0.630816   -0.311468
      4          6           0        0.082164    1.447005    0.215951
      5          6           0        1.239254    0.805843    0.732364
      6          1           0       -1.645653   -1.367910   -0.764257
      7          1           0       -1.871210    1.102382   -0.690456
      8          1           0        2.044030    1.415698    1.165103
      9          6           0       -0.037361    2.941046    0.284503
     10          6           0       -0.742154    3.702774   -0.568664
     11          1           0       -1.331627    3.271097   -1.386774
     12          1           0        0.572660    3.422719    1.063944
     13          1           0       -0.764385    4.795070   -0.477747
     14          6           0        0.525797   -2.894136    0.121152
     15          1           0        1.478358   -3.240681    0.549527
     16          6           0       -0.340170   -3.802609   -0.360013
     17          1           0       -1.304533   -3.525047   -0.800633
     18          1           0       -0.113278   -4.874698   -0.331513
     19          6           0        1.369843   -0.590416    0.686248
     20          1           0        2.277560   -1.066221    1.082080
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421887   0.000000
     3  C    2.458084   1.402255   0.000000
     4  C    2.867472   2.457773   1.420998   0.000000
     5  C    2.460423   2.812408   2.435828   1.420081   0.000000
     6  H    2.184766   1.097667   2.162744   3.445273   3.909957
     7  H    3.448392   2.166430   1.098254   2.180827   3.433269
     8  H    3.451920   3.910940   3.433387   2.179631   1.098567
     9  C    4.367600   3.842137   2.556109   1.500381   2.527730
    10  C    5.272298   4.473891   3.090019   2.526581   3.743108
    11  H    5.198913   4.197359   2.875675   2.809776   4.144593
    12  H    4.923068   4.636570   3.466848   2.205249   2.720723
    13  H    6.331061   5.561887   4.171912   3.522414   4.625243
    14  C    1.497893   2.566189   3.847604   4.364781   3.817388
    15  H    2.194855   3.500459   4.652863   4.902554   4.057704
    16  C    2.540215   3.076307   4.476064   5.297976   4.992564
    17  H    2.842939   2.836920   4.199158   5.260958   5.251432
    18  H    3.528640   4.171177   5.569464   6.348374   5.935463
    19  C    1.421582   2.435429   2.808901   2.455684   1.403111
    20  H    2.178811   3.432355   3.907536   3.447645   2.169102
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481666   0.000000
     8  H    5.008459   4.344004   0.000000
     9  C    4.717372   2.773848   2.726597   0.000000
    10  C    5.154261   2.837541   3.999936   1.343449   0.000000
    11  H    4.691111   2.340797   4.620567   2.139445   1.096872
    12  H    5.586892   3.799261   2.490642   1.100756   2.114847
    13  H    6.232258   3.860861   4.691088   2.132368   1.096299
    14  C    2.797948   4.730381   4.687167   5.864570   6.752983
    15  H    3.872047   5.623110   4.730833   6.370353   7.375134
    16  C    2.792035   5.149001   5.936423   6.781149   7.519036
    17  H    2.184245   4.663300   6.283944   6.677845   7.253377
    18  H    3.851364   6.240565   6.816371   7.840351   8.603764
    19  C    3.435357   3.907084   2.169867   3.822676   4.946395
    20  H    4.346445   5.005698   2.494263   4.696081   5.881067
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.107301   0.000000
    13  H    1.862952   2.459237   0.000000
    14  C    6.613166   6.386996   7.819664   0.000000
    15  H    7.351771   6.744317   8.405860   1.100442   0.000000
    16  C    7.216269   7.420665   8.608943   1.344150   2.109519
    17  H    6.821427   7.434511   8.343882   2.144258   3.106168
    18  H    8.303730   8.441856   9.692768   2.129776   2.445312
    19  C    5.148460   4.108943   5.908746   2.517712   2.656007
    20  H    6.159042   4.801832   6.785368   2.708013   2.377102
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095985   0.000000
    18  H    1.096206   1.860301   0.000000
    19  C    3.786421   4.239712   4.646564   0.000000
    20  H    4.052155   4.735169   4.713688   1.098646   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.99D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.430035    0.216910   -0.011763
      2          6           0        0.705518   -1.001002    0.104547
      3          6           0       -0.695731   -1.005655    0.157446
      4          6           0       -1.435628    0.205610    0.089445
      5          6           0       -0.713365    1.424965   -0.000780
      6          1           0        1.248249   -1.953493    0.160012
      7          1           0       -1.231539   -1.959221    0.256354
      8          1           0       -1.263986    2.375052   -0.032427
      9          6           0       -2.934155    0.228500    0.160411
     10          6           0       -3.746017   -0.752891   -0.266914
     11          1           0       -3.359223   -1.691589   -0.682083
     12          1           0       -3.369499    1.169436    0.530249
     13          1           0       -4.836901   -0.659532   -0.211005
     14          6           0        2.925621    0.273829   -0.072306
     15          1           0        3.339387    1.290598   -0.149443
     16          6           0        3.769687   -0.771869   -0.043890
     17          1           0        3.423869   -1.809206    0.030443
     18          1           0        4.855125   -0.627518   -0.095425
     19          6           0        0.688466    1.428763   -0.060585
     20          1           0        1.227931    2.382514   -0.140332
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1590621      0.7019339      0.6045385
 Leave Link  202 at Mon Sep  1 17:12:43 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.1729341257 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=   20 SFac= 1.00D+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 17:12:43 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:12:44 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:12:44 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000757    0.000016    0.000208 Ang=   0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.205439387511    
 Leave Link  401 at Mon Sep  1 17:12:44 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.306224020644    
 DIIS: error= 2.01D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306224020644     IErMin= 1 ErrMin= 2.01D-03
 ErrMax= 2.01D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.09D-04
 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 GapD=    0.506 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.28D-04 MaxDP=1.07D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306962988592     Delta-E=       -0.000738967948 Rises=F Damp=F
 DIIS: error= 2.73D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306962988592     IErMin= 2 ErrMin= 2.73D-04
 ErrMax= 2.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 2.09D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
 Coeff-Com: -0.111D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.110D+00 0.111D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.06D-04 MaxDP=1.57D-03 DE=-7.39D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306973525778     Delta-E=       -0.000010537186 Rises=F Damp=F
 DIIS: error= 1.76D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306973525778     IErMin= 3 ErrMin= 1.76D-04
 ErrMax= 1.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 3.39D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03
 Coeff-Com: -0.647D-01 0.604D+00 0.461D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.646D-01 0.603D+00 0.462D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.60D-05 MaxDP=9.08D-04 DE=-1.05D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306975575428     Delta-E=       -0.000002049650 Rises=F Damp=F
 DIIS: error= 6.54D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306975575428     IErMin= 4 ErrMin= 6.54D-05
 ErrMax= 6.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-07 BMatP= 1.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.921D-02 0.682D-01 0.256D+00 0.685D+00
 Coeff:     -0.921D-02 0.682D-01 0.256D+00 0.685D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=2.87D-04 DE=-2.05D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.306975827910     Delta-E=       -0.000000252482 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306975827910     IErMin= 5 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 2.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.743D-03-0.187D-02 0.101D+00 0.341D+00 0.561D+00
 Coeff:     -0.743D-03-0.187D-02 0.101D+00 0.341D+00 0.561D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.17D-06 MaxDP=6.12D-05 DE=-2.52D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.306947756762     Delta-E=        0.000028071148 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306947756762     IErMin= 1 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.17D-06 MaxDP=6.12D-05 DE= 2.81D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306947757660     Delta-E=       -0.000000000898 Rises=F Damp=F
 DIIS: error= 5.95D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306947757660     IErMin= 2 ErrMin= 5.95D-06
 ErrMax= 5.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.512D+00 0.488D+00
 Coeff:      0.512D+00 0.488D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.60D-06 MaxDP=3.29D-05 DE=-8.98D-10 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306947761548     Delta-E=       -0.000000003888 Rises=F Damp=F
 DIIS: error= 1.92D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306947761548     IErMin= 3 ErrMin= 1.92D-06
 ErrMax= 1.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-01 0.226D+00 0.761D+00
 Coeff:      0.132D-01 0.226D+00 0.761D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.62D-07 MaxDP=8.28D-06 DE=-3.89D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306947761869     Delta-E=       -0.000000000321 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306947761869     IErMin= 4 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 2.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-01 0.117D+00 0.478D+00 0.421D+00
 Coeff:     -0.161D-01 0.117D+00 0.478D+00 0.421D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=2.93D-06 DE=-3.21D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306947761943     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306947761943     IErMin= 5 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 5.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.839D-02 0.481D-01 0.205D+00 0.209D+00 0.546D+00
 Coeff:     -0.839D-02 0.481D-01 0.205D+00 0.209D+00 0.546D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.97D-08 MaxDP=4.76D-07 DE=-7.37D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306947761943     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 3.96D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.306947761943     IErMin= 6 ErrMin= 3.96D-08
 ErrMax= 3.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-02 0.968D-02 0.455D-01 0.546D-01 0.281D+00 0.611D+00
 Coeff:     -0.228D-02 0.968D-02 0.455D-01 0.546D-01 0.281D+00 0.611D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.96D-09 MaxDP=1.53D-07 DE= 1.14D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306947762     A.U. after   11 cycles
            NFock= 11  Conv=0.90D-08     -V/T= 2.0172
 KE= 3.758508814537D+02 PE=-1.776983806095D+03 EE= 5.726530427540D+02
 Leave Link  502 at Mon Sep  1 17:12:55 2014, MaxMem=   131072000 cpu:        10.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:12:55 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 17:12:55 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:12:58 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.85870434D-02 1.24313093D-02-1.90398107D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000079632   -0.000000740    0.000286991
      2        6          -0.000002195    0.000054243   -0.000226324
      3        6           0.000877142    0.000066128   -0.002427039
      4        6          -0.002672583   -0.000426610    0.004286287
      5        6          -0.000016530    0.000054833   -0.000079155
      6        1           0.000011069   -0.000035147    0.000039491
      7        1           0.000096312   -0.000169854    0.000142143
      8        1           0.000002748   -0.000013222   -0.000011014
      9        6           0.003820773    0.000643232   -0.003877941
     10        6          -0.002174632   -0.000463252    0.001706030
     11        1           0.000196317    0.000212131    0.000229428
     12        1          -0.000166177    0.000175692   -0.000026068
     13        1           0.000021161    0.000082531   -0.000001110
     14        6           0.000026539    0.000032736   -0.000081913
     15        1          -0.000007090    0.000009028   -0.000005701
     16        6          -0.000022841   -0.000000263   -0.000044376
     17        1           0.000011930   -0.000008885    0.000020885
     18        1          -0.000010146   -0.000007706    0.000029805
     19        6          -0.000088502   -0.000223259    0.000092170
     20        1           0.000017074    0.000018386   -0.000052587
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004286287 RMS     0.001086008
 Leave Link  716 at Mon Sep  1 17:12:58 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002494096 RMS     0.000410811
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point     6 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12341D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3
 DE= -1.08D-04 DEPred=-1.22D-04 R= 8.86D-01
 TightC=F SS=  1.41D+00  RLast= 1.24D-01 DXNew= 3.1715D+00 3.7142D-01
 Trust test= 8.86D-01 RLast= 1.24D-01 DXMaxT set to 1.89D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00396   0.01423   0.01618   0.01823   0.01914
     Eigenvalues ---    0.01937   0.01963   0.01977   0.01988   0.02135
     Eigenvalues ---    0.02471   0.02777   0.02864   0.03444   0.04108
     Eigenvalues ---    0.04377   0.13581   0.14770   0.15527   0.15719
     Eigenvalues ---    0.15991   0.16000   0.16007   0.16012   0.16090
     Eigenvalues ---    0.16128   0.18040   0.20597   0.22014   0.22224
     Eigenvalues ---    0.23054   0.23959   0.25101   0.32357   0.32839
     Eigenvalues ---    0.33642   0.33837   0.33839   0.33928   0.34078
     Eigenvalues ---    0.34103   0.34133   0.34188   0.34440   0.35355
     Eigenvalues ---    0.37952   0.39803   0.41260   0.43016   0.44841
     Eigenvalues ---    0.46926   0.56400   0.628291000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-3.33265698D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.08D-04 SmlDif=  1.00D-05
 RMS Error=  0.2975826933D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.91091    0.08909
 Iteration  1 RMS(Cart)=  0.00464862 RMS(Int)=  0.00000876
 Iteration  2 RMS(Cart)=  0.00001032 RMS(Int)=  0.00000548
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000548
 Iteration  1 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 1.86D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68698   0.00005  -0.00011  -0.00007  -0.00019   2.68679
    R2        2.83061  -0.00002  -0.00003  -0.00007  -0.00009   2.83051
    R3        2.68640  -0.00014   0.00012  -0.00029  -0.00016   2.68624
    R4        2.64988   0.00003   0.00017   0.00006   0.00024   2.65011
    R5        2.07429   0.00000  -0.00001   0.00003   0.00002   2.07431
    R6        2.68530   0.00025  -0.00010   0.00034   0.00024   2.68554
    R7        2.07540  -0.00020  -0.00009  -0.00043  -0.00052   2.07488
    R8        2.68356   0.00006   0.00032  -0.00003   0.00029   2.68386
    R9        2.83531   0.00042   0.00022   0.00066   0.00088   2.83619
   R10        2.07599  -0.00001  -0.00002   0.00002   0.00000   2.07600
   R11        2.65150   0.00013  -0.00011   0.00017   0.00006   2.65156
   R12        2.53875  -0.00030  -0.00015  -0.00034  -0.00049   2.53826
   R13        2.08013  -0.00003  -0.00001  -0.00004  -0.00005   2.08008
   R14        2.07279  -0.00036  -0.00025  -0.00055  -0.00080   2.07199
   R15        2.07170   0.00008   0.00005   0.00013   0.00018   2.07189
   R16        2.07953  -0.00001  -0.00001  -0.00001  -0.00003   2.07951
   R17        2.54008   0.00002   0.00001   0.00004   0.00006   2.54013
   R18        2.07111  -0.00002  -0.00002  -0.00003  -0.00004   2.07107
   R19        2.07153   0.00001   0.00000   0.00001   0.00002   2.07155
   R20        2.07614  -0.00001  -0.00001  -0.00003  -0.00004   2.07610
    A1        2.14673  -0.00005   0.00003  -0.00011  -0.00008   2.14665
    A2        2.05690   0.00000   0.00000  -0.00014  -0.00014   2.05675
    A3        2.07952   0.00004  -0.00002   0.00027   0.00024   2.07976
    A4        2.11193   0.00004   0.00002   0.00019   0.00022   2.11215
    A5        2.08915  -0.00006   0.00003  -0.00028  -0.00025   2.08890
    A6        2.08208   0.00002  -0.00005   0.00007   0.00002   2.08210
    A7        2.11260   0.00003   0.00006   0.00015   0.00021   2.11280
    A8        2.08725  -0.00010   0.00002  -0.00085  -0.00083   2.08642
    A9        2.08333   0.00007  -0.00008   0.00070   0.00062   2.08395
   A10        2.06024  -0.00017  -0.00010  -0.00062  -0.00071   2.05953
   A11        2.13032   0.00039   0.00036   0.00167   0.00205   2.13237
   A12        2.09195  -0.00019  -0.00020  -0.00116  -0.00134   2.09061
   A13        2.08232  -0.00004   0.00000  -0.00038  -0.00038   2.08194
   A14        2.10968   0.00011   0.00006   0.00051   0.00056   2.11024
   A15        2.09115  -0.00007  -0.00005  -0.00012  -0.00017   2.09098
   A16        2.18631   0.00050   0.00027   0.00226   0.00256   2.18886
   A17        2.00859  -0.00004   0.00028  -0.00006   0.00025   2.00883
   A18        2.08553  -0.00037  -0.00035  -0.00230  -0.00263   2.08291
   A19        2.13229   0.00011  -0.00001   0.00103   0.00102   2.13332
   A20        2.12104  -0.00006  -0.00005  -0.00069  -0.00074   2.12030
   A21        2.02982  -0.00005   0.00006  -0.00033  -0.00027   2.02955
   A22        1.99694  -0.00001   0.00002  -0.00005  -0.00003   1.99691
   A23        2.21002   0.00001  -0.00002   0.00005   0.00003   2.21005
   A24        2.07622   0.00000   0.00000   0.00000   0.00000   2.07622
   A25        2.14079   0.00000   0.00000   0.00003   0.00003   2.14082
   A26        2.11572   0.00000   0.00000  -0.00002  -0.00003   2.11569
   A27        2.02668   0.00000   0.00000   0.00000   0.00000   2.02668
   A28        2.11461   0.00000   0.00000  -0.00007  -0.00007   2.11454
   A29        2.07875   0.00001  -0.00005   0.00010   0.00005   2.07880
   A30        2.08981  -0.00001   0.00005  -0.00003   0.00003   2.08983
    D1       -3.14137   0.00000   0.00003  -0.00042  -0.00039   3.14142
    D2        0.00661   0.00000   0.00020   0.00225   0.00245   0.00906
    D3        0.00956  -0.00011  -0.00056  -0.00209  -0.00265   0.00691
    D4       -3.12564  -0.00011  -0.00039   0.00058   0.00019  -3.12545
    D5       -3.12890  -0.00007  -0.00121  -0.00531  -0.00652  -3.13542
    D6        0.01494  -0.00009  -0.00151  -0.00628  -0.00780   0.00715
    D7        0.00324   0.00005  -0.00061  -0.00362  -0.00423  -0.00099
    D8       -3.13610   0.00002  -0.00092  -0.00459  -0.00551   3.14157
    D9       -0.00381   0.00009   0.00041   0.00100   0.00141  -0.00240
   D10        3.13115   0.00018   0.00098   0.00202   0.00300   3.13415
   D11       -3.13644  -0.00002  -0.00015  -0.00061  -0.00076  -3.13720
   D12       -0.00148   0.00007   0.00042   0.00041   0.00083  -0.00065
   D13        0.00582  -0.00014  -0.00040   0.00185   0.00145   0.00727
   D14       -3.13218  -0.00003   0.00028   0.00374   0.00403  -3.12815
   D15        3.14105  -0.00015  -0.00058  -0.00081  -0.00138   3.13966
   D16        0.00305  -0.00003   0.00011   0.00108   0.00119   0.00424
   D17       -0.02642   0.00042   0.00149  -0.00044   0.00105  -0.02537
   D18       -3.12859  -0.00044  -0.00149   0.00279   0.00130  -3.12729
   D19        3.11159   0.00030   0.00080  -0.00233  -0.00153   3.11006
   D20        0.00941  -0.00055  -0.00218   0.00090  -0.00128   0.00813
   D21       -3.11854  -0.00037  -0.00118  -0.00050  -0.00168  -3.12022
   D22        0.03212  -0.00044  -0.00163  -0.00065  -0.00228   0.02983
   D23       -0.01547   0.00048   0.00174  -0.00358  -0.00184  -0.01731
   D24        3.13519   0.00041   0.00128  -0.00374  -0.00245   3.13274
   D25       -0.52360   0.00249   0.00000   0.00000   0.00000  -0.52360
   D26        2.69856   0.00110  -0.00402   0.00158  -0.00245   2.69611
   D27        2.65812   0.00162  -0.00303   0.00327   0.00023   2.65835
   D28       -0.40291   0.00023  -0.00706   0.00484  -0.00221  -0.40513
   D29       -0.01741   0.00019   0.00070   0.00035   0.00105  -0.01635
   D30        3.13086   0.00010   0.00013  -0.00068  -0.00055   3.13032
   D31        3.13329   0.00012   0.00025   0.00020   0.00045   3.13374
   D32       -0.00162   0.00003  -0.00033  -0.00083  -0.00115  -0.00277
   D33        0.03932  -0.00076  -0.00245   0.00056  -0.00190   0.03742
   D34       -3.11089  -0.00071  -0.00143   0.00098  -0.00046  -3.11135
   D35        3.09708   0.00071   0.00175  -0.00098   0.00078   3.09785
   D36       -0.05314   0.00075   0.00277  -0.00056   0.00222  -0.05092
   D37       -0.00093   0.00000   0.00002   0.00013   0.00015  -0.00078
   D38        3.13988   0.00004   0.00035   0.00099   0.00134   3.14121
   D39       -3.14018  -0.00003  -0.00030  -0.00088  -0.00118  -3.14137
   D40        0.00063   0.00002   0.00003  -0.00002   0.00000   0.00063
         Item               Value     Threshold  Converged?
 Maximum Force            0.000478     0.000450     NO 
 RMS     Force            0.000123     0.000300     YES
 Maximum Displacement     0.018616     0.001800     NO 
 RMS     Displacement     0.004648     0.001200     NO 
 Predicted change in Energy=-3.954258D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:12:58 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        0.342392   -1.408670    0.140742
      2          6           0       -0.825045   -0.766650   -0.355626
      3          6           0       -0.954326    0.629197   -0.316031
      4          6           0        0.080733    1.446578    0.213251
      5          6           0        1.237915    0.805754    0.730301
      6          1           0       -1.643314   -1.370335   -0.769018
      7          1           0       -1.871811    1.098876   -0.694427
      8          1           0        2.042185    1.416262    1.163064
      9          6           0       -0.038452    2.940990    0.284404
     10          6           0       -0.741226    3.707110   -0.566081
     11          1           0       -1.329654    3.280948   -1.387261
     12          1           0        0.569098    3.421093    1.066700
     13          1           0       -0.761416    4.799105   -0.470055
     14          6           0        0.526939   -2.894964    0.120595
     15          1           0        1.481177   -3.240625    0.545906
     16          6           0       -0.340789   -3.804418   -0.355603
     17          1           0       -1.307330   -3.527866   -0.792005
     18          1           0       -0.113630   -4.876432   -0.326039
     19          6           0        1.369221   -0.590517    0.685624
     20          1           0        2.277333   -1.065436    1.081560
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421788   0.000000
     3  C    2.458256   1.402379   0.000000
     4  C    2.868129   2.458135   1.421126   0.000000
     5  C    2.460328   2.812027   2.435550   1.420235   0.000000
     6  H    2.184528   1.097676   2.162875   3.445604   3.909578
     7  H    3.447896   2.165800   1.097980   2.181101   3.433098
     8  H    3.451765   3.910567   3.433115   2.179532   1.098570
     9  C    4.368664   3.843821   2.558073   1.500845   2.527285
    10  C    5.276840   4.479491   3.095398   2.528434   3.743725
    11  H    5.207980   4.207369   2.884474   2.813493   4.147658
    12  H    4.922947   4.637222   3.468061   2.205807   2.720382
    13  H    6.334662   5.567295   4.177209   3.523572   4.624395
    14  C    1.497843   2.566003   3.847661   4.365395   3.817400
    15  H    2.194777   3.500282   4.652970   4.903241   4.057876
    16  C    2.540216   3.076124   4.476039   5.298512   4.992512
    17  H    2.842990   2.836783   4.199087   5.261402   5.251280
    18  H    3.528627   4.171006   5.569454   6.348942   5.935466
    19  C    1.421495   2.435165   2.808894   2.456236   1.403143
    20  H    2.178748   3.432131   3.907513   3.448076   2.169130
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.480881   0.000000
     8  H    5.008090   4.344004   0.000000
     9  C    4.719407   2.777175   2.725048   0.000000
    10  C    5.160948   2.845625   3.998163   1.343189   0.000000
    11  H    4.702663   2.352742   4.620661   2.139448   1.096447
    12  H    5.587701   3.801618   2.489702   1.100728   2.112991
    13  H    6.239320   3.869757   4.687311   2.131778   1.096395
    14  C    2.797482   4.729589   4.687151   5.865565   6.757748
    15  H    3.871622   5.622474   4.730984   6.371029   7.378795
    16  C    2.791460   5.147923   5.936363   6.782443   7.525138
    17  H    2.183656   4.662070   6.283785   6.679431   7.260605
    18  H    3.850829   6.239488   6.816374   7.841579   8.609802
    19  C    3.435036   3.906773   2.169791   3.822834   4.948773
    20  H    4.346156   5.005374   2.494146   4.695717   5.882484
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105933   0.000000
    13  H    1.862515   2.455769   0.000000
    14  C    6.622874   6.386663   7.823518   0.000000
    15  H    7.359947   6.744005   8.408250   1.100428   0.000000
    16  C    7.228041   7.420164   8.614559   1.344180   2.109535
    17  H    6.834821   7.433962   8.351055   2.144282   3.106169
    18  H    8.315513   8.441253   9.698267   2.129794   2.445314
    19  C    5.154515   4.108336   5.909588   2.517772   2.656149
    20  H    6.164129   4.800752   6.784861   2.708230   2.377443
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095961   0.000000
    18  H    1.096216   1.860289   0.000000
    19  C    3.786482   4.239733   4.646652   0.000000
    20  H    4.052409   4.735358   4.713992   1.098626   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 3.38D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.430815    0.216959   -0.012486
      2          6           0        0.706950   -1.001570    0.100153
      3          6           0       -0.694389   -1.007321    0.153847
      4          6           0       -1.435501    0.203502    0.088581
      5          6           0       -0.713482    1.423224   -0.001046
      6          1           0        1.250461   -1.953674    0.154819
      7          1           0       -1.228438   -1.961462    0.253681
      8          1           0       -1.264717    2.372973   -0.032206
      9          6           0       -2.934354    0.228087    0.161872
     10          6           0       -3.750590   -0.749829   -0.264270
     11          1           0       -3.369374   -1.688723   -0.683015
     12          1           0       -3.368163    1.168131    0.535674
     13          1           0       -4.840999   -0.652145   -0.204697
     14          6           0        2.926316    0.274652   -0.073173
     15          1           0        3.339379    1.291427   -0.153722
     16          6           0        3.771172   -0.770301   -0.039833
     17          1           0        3.426149   -1.807533    0.039153
     18          1           0        4.856561   -0.625275   -0.090708
     19          6           0        0.688407    1.428242   -0.060151
     20          1           0        1.227082    2.382413   -0.139946
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1653202      0.7012295      0.6040931
 Leave Link  202 at Mon Sep  1 17:12:58 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.1107763032 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=   20 SFac= 1.00D+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 17:12:58 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:12:58 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:12:58 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000183   -0.000045    0.000000 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:12:59 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306925396082    
 DIIS: error= 2.27D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306925396082     IErMin= 1 ErrMin= 2.27D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-06 BMatP= 9.00D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=2.00D-03              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306950781064     Delta-E=       -0.000025384981 Rises=F Damp=F
 DIIS: error= 3.10D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306950781064     IErMin= 2 ErrMin= 3.10D-05
 ErrMax= 3.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 9.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.940D-01 0.109D+01
 Coeff:     -0.940D-01 0.109D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.64D-05 MaxDP=2.41D-04 DE=-2.54D-05 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306951067587     Delta-E=       -0.000000286524 Rises=F Damp=F
 DIIS: error= 3.06D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306951067587     IErMin= 3 ErrMin= 3.06D-05
 ErrMax= 3.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 1.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-01 0.562D+00 0.489D+00
 Coeff:     -0.511D-01 0.562D+00 0.489D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=5.64D-06 MaxDP=1.50D-04 DE=-2.87D-07 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306951110532     Delta-E=       -0.000000042945 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306951110532     IErMin= 4 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-09 BMatP= 3.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.526D-02 0.426D-01 0.290D+00 0.673D+00
 Coeff:     -0.526D-02 0.426D-01 0.290D+00 0.673D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=4.82D-05 DE=-4.29D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306951118874     Delta-E=       -0.000000008342 Rises=F Damp=F
 DIIS: error= 1.94D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306951118874     IErMin= 5 ErrMin= 1.94D-06
 ErrMax= 1.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-10 BMatP= 6.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-04-0.827D-02 0.120D+00 0.342D+00 0.546D+00
 Coeff:      0.338D-04-0.827D-02 0.120D+00 0.342D+00 0.546D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=5.47D-07 MaxDP=8.57D-06 DE=-8.34D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306951119387     Delta-E=       -0.000000000513 Rises=F Damp=F
 DIIS: error= 5.73D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306951119387     IErMin= 6 ErrMin= 5.73D-07
 ErrMax= 5.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 4.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.782D-03-0.101D-01 0.162D-01 0.685D-01 0.255D+00 0.669D+00
 Coeff:      0.782D-03-0.101D-01 0.162D-01 0.685D-01 0.255D+00 0.669D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.77D-06 DE=-5.13D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306951119430     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 2.25D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.306951119430     IErMin= 7 ErrMin= 2.25D-07
 ErrMax= 2.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 3.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-03-0.445D-02-0.279D-02 0.374D-02 0.809D-01 0.336D+00
 Coeff-Com:  0.587D+00
 Coeff:      0.401D-03-0.445D-02-0.279D-02 0.374D-02 0.809D-01 0.336D+00
 Coeff:      0.587D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=5.58D-08 MaxDP=8.15D-07 DE=-4.24D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306951119433     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 7.57D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.306951119433     IErMin= 8 ErrMin= 7.57D-08
 ErrMax= 7.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-13 BMatP= 4.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-03-0.185D-02-0.237D-02-0.192D-02 0.293D-01 0.143D+00
 Coeff-Com:  0.320D+00 0.513D+00
 Coeff:      0.174D-03-0.185D-02-0.237D-02-0.192D-02 0.293D-01 0.143D+00
 Coeff:      0.320D+00 0.513D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.59D-08 MaxDP=2.86D-07 DE=-2.84D-12 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306951119434     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.306951119434     IErMin= 9 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 3.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D-04-0.298D-03-0.602D-03-0.105D-02 0.381D-02 0.241D-01
 Coeff-Com:  0.662D-01 0.197D+00 0.711D+00
 Coeff:      0.297D-04-0.298D-03-0.602D-03-0.105D-02 0.381D-02 0.241D-01
 Coeff:      0.662D-01 0.197D+00 0.711D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.71D-09 MaxDP=9.67D-08 DE=-1.59D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306951119     A.U. after    9 cycles
            NFock=  9  Conv=0.37D-08     -V/T= 2.0172
 KE= 3.758504878342D+02 PE=-1.776858253646D+03 EE= 5.725900383888D+02
 Leave Link  502 at Mon Sep  1 17:13:10 2014, MaxMem=   131072000 cpu:        11.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:13:10 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 17:13:10 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:13:13 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.78520239D-02 1.27422466D-02-9.37927297D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000170303    0.000012121    0.000002713
      2        6          -0.000140253    0.000124196    0.000040722
      3        6           0.000936999    0.000108067   -0.002219314
      4        6          -0.002496578   -0.000385679    0.004227117
      5        6          -0.000036168    0.000085219   -0.000023281
      6        1           0.000025500    0.000009742   -0.000024020
      7        1          -0.000016730    0.000045621   -0.000053129
      8        1           0.000001858   -0.000027877    0.000018686
      9        6           0.003768540    0.000444520   -0.003540389
     10        6          -0.002171219   -0.000275117    0.001546055
     11        1          -0.000014470   -0.000002836   -0.000004419
     12        1          -0.000009177   -0.000017630    0.000033419
     13        1          -0.000003251    0.000000045   -0.000005095
     14        6          -0.000021711   -0.000021664   -0.000006427
     15        1           0.000002116   -0.000000637   -0.000000725
     16        6           0.000002093    0.000008841    0.000023113
     17        1           0.000005415   -0.000003236   -0.000004954
     18        1           0.000006000    0.000002539   -0.000007583
     19        6          -0.000009503   -0.000121298   -0.000026990
     20        1           0.000000237    0.000015064    0.000024505
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004227117 RMS     0.001035066
 Leave Link  716 at Mon Sep  1 17:13:13 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002508932 RMS     0.000395599
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point     6 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32515D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4
 DE= -3.36D-06 DEPred=-3.95D-06 R= 8.49D-01
 TightC=F SS=  1.41D+00  RLast= 1.66D-02 DXNew= 3.1715D+00 4.9744D-02
 Trust test= 8.49D-01 RLast= 1.66D-02 DXMaxT set to 1.89D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00384   0.01458   0.01623   0.01819   0.01921
     Eigenvalues ---    0.01940   0.01963   0.01977   0.02104   0.02155
     Eigenvalues ---    0.02452   0.02775   0.02864   0.03442   0.04117
     Eigenvalues ---    0.04379   0.13423   0.14747   0.15518   0.15809
     Eigenvalues ---    0.15989   0.16000   0.16004   0.16014   0.16115
     Eigenvalues ---    0.16215   0.18759   0.21441   0.22027   0.22545
     Eigenvalues ---    0.23038   0.24018   0.25102   0.32457   0.33076
     Eigenvalues ---    0.33642   0.33838   0.33881   0.33954   0.34098
     Eigenvalues ---    0.34106   0.34135   0.34214   0.34374   0.35796
     Eigenvalues ---    0.37290   0.40317   0.41217   0.43219   0.44600
     Eigenvalues ---    0.46834   0.56423   0.627781000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-6.35191067D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.08D-04 SmlDif=  1.00D-05
 RMS Error=  0.7533970711D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.82250    0.16142    0.01608
 Iteration  1 RMS(Cart)=  0.00079731 RMS(Int)=  0.00000098
 Iteration  2 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000095
 Iteration  1 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000010
 ITry= 1 IFail=0 DXMaxC= 3.16D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68679   0.00014   0.00001   0.00026   0.00027   2.68706
    R2        2.83051   0.00001   0.00001   0.00002   0.00003   2.83054
    R3        2.68624  -0.00005   0.00005  -0.00017  -0.00012   2.68612
    R4        2.65011  -0.00008  -0.00001  -0.00014  -0.00015   2.64996
    R5        2.07431  -0.00002   0.00000  -0.00003  -0.00003   2.07427
    R6        2.68554   0.00001  -0.00006   0.00015   0.00009   2.68563
    R7        2.07488   0.00005   0.00008   0.00001   0.00009   2.07497
    R8        2.68386  -0.00002   0.00001  -0.00007  -0.00006   2.68379
    R9        2.83619  -0.00007  -0.00012   0.00000  -0.00011   2.83607
   R10        2.07600  -0.00001   0.00000  -0.00001  -0.00002   2.07598
   R11        2.65156   0.00006  -0.00003   0.00017   0.00014   2.65170
   R12        2.53826   0.00001   0.00006  -0.00005   0.00001   2.53827
   R13        2.08008   0.00001   0.00001  -0.00002  -0.00001   2.08007
   R14        2.07199   0.00001   0.00010  -0.00013  -0.00003   2.07195
   R15        2.07189   0.00000  -0.00002   0.00004   0.00002   2.07190
   R16        2.07951   0.00000   0.00000   0.00000   0.00000   2.07951
   R17        2.54013  -0.00002  -0.00001  -0.00001  -0.00002   2.54011
   R18        2.07107   0.00000   0.00000  -0.00002  -0.00001   2.07106
   R19        2.07155   0.00000   0.00000   0.00000   0.00000   2.07154
   R20        2.07610   0.00000   0.00001   0.00000   0.00000   2.07611
    A1        2.14665  -0.00002   0.00002  -0.00009  -0.00007   2.14658
    A2        2.05675   0.00002   0.00002   0.00002   0.00005   2.05680
    A3        2.07976   0.00000  -0.00005   0.00006   0.00002   2.07978
    A4        2.11215   0.00001  -0.00003   0.00007   0.00003   2.11218
    A5        2.08890   0.00000   0.00005  -0.00008  -0.00003   2.08887
    A6        2.08210   0.00000  -0.00001   0.00002   0.00000   2.08211
    A7        2.11280  -0.00004  -0.00003  -0.00009  -0.00012   2.11269
    A8        2.08642   0.00004   0.00015   0.00001   0.00016   2.08658
    A9        2.08395  -0.00001  -0.00012   0.00008  -0.00004   2.08391
   A10        2.05953   0.00007   0.00011   0.00002   0.00013   2.05966
   A11        2.13237  -0.00015  -0.00030  -0.00024  -0.00053   2.13184
   A12        2.09061   0.00011   0.00020   0.00021   0.00042   2.09103
   A13        2.08194   0.00004   0.00007   0.00010   0.00016   2.08210
   A14        2.11024  -0.00002  -0.00009   0.00007  -0.00002   2.11022
   A15        2.09098  -0.00002   0.00002  -0.00016  -0.00014   2.09084
   A16        2.18886  -0.00004  -0.00040   0.00013  -0.00027   2.18859
   A17        2.00883  -0.00002   0.00001   0.00010   0.00011   2.00894
   A18        2.08291   0.00015   0.00040  -0.00021   0.00019   2.08310
   A19        2.13332   0.00000  -0.00018   0.00022   0.00003   2.13335
   A20        2.12030   0.00001   0.00012  -0.00012   0.00001   2.12030
   A21        2.02955  -0.00001   0.00006  -0.00010  -0.00004   2.02951
   A22        1.99691   0.00000   0.00001  -0.00002  -0.00001   1.99690
   A23        2.21005   0.00001  -0.00001   0.00004   0.00003   2.21008
   A24        2.07622  -0.00001   0.00000  -0.00002  -0.00002   2.07621
   A25        2.14082   0.00000   0.00000   0.00002   0.00002   2.14084
   A26        2.11569   0.00000   0.00000  -0.00002  -0.00001   2.11567
   A27        2.02668   0.00000   0.00000   0.00000   0.00000   2.02668
   A28        2.11454  -0.00003   0.00001  -0.00009  -0.00008   2.11447
   A29        2.07880   0.00003  -0.00002   0.00017   0.00015   2.07895
   A30        2.08983  -0.00001   0.00001  -0.00008  -0.00008   2.08976
    D1        3.14142   0.00001   0.00007   0.00003   0.00011   3.14153
    D2        0.00906  -0.00007  -0.00040  -0.00061  -0.00101   0.00805
    D3        0.00691  -0.00005   0.00037   0.00026   0.00063   0.00754
    D4       -3.12545  -0.00014  -0.00010  -0.00038  -0.00049  -3.12594
    D5       -3.13542  -0.00004   0.00094  -0.00154  -0.00060  -3.13601
    D6        0.00715  -0.00004   0.00111  -0.00177  -0.00066   0.00649
    D7       -0.00099   0.00003   0.00064  -0.00177  -0.00113  -0.00212
    D8        3.14157   0.00002   0.00081  -0.00200  -0.00119   3.14038
    D9       -0.00240   0.00006  -0.00018  -0.00011  -0.00029  -0.00269
   D10        3.13415   0.00011  -0.00036  -0.00021  -0.00056   3.13358
   D11       -3.13720   0.00000   0.00011   0.00011   0.00022  -3.13698
   D12       -0.00065   0.00004  -0.00007   0.00001  -0.00006  -0.00071
   D13        0.00727  -0.00019  -0.00033  -0.00024  -0.00057   0.00670
   D14       -3.12815  -0.00015  -0.00066  -0.00055  -0.00121  -3.12936
   D15        3.13966  -0.00010   0.00014   0.00040   0.00055   3.14021
   D16        0.00424  -0.00006  -0.00019   0.00010  -0.00010   0.00415
   D17       -0.02537   0.00040   0.00008   0.00006   0.00014  -0.02523
   D18       -3.12729  -0.00048  -0.00050   0.00010  -0.00040  -3.12769
   D19        3.11006   0.00037   0.00042   0.00037   0.00078   3.11084
   D20        0.00813  -0.00051  -0.00017   0.00041   0.00025   0.00838
   D21       -3.12022  -0.00033   0.00009   0.00011   0.00019  -3.12003
   D22        0.02983  -0.00039   0.00011   0.00009   0.00020   0.03004
   D23       -0.01731   0.00052   0.00064   0.00005   0.00069  -0.01662
   D24        3.13274   0.00046   0.00067   0.00004   0.00070   3.13345
   D25       -0.52360   0.00251   0.00000   0.00000   0.00000  -0.52360
   D26        2.69611   0.00116  -0.00029  -0.00017  -0.00046   2.69565
   D27        2.65835   0.00162  -0.00059   0.00005  -0.00054   2.65781
   D28       -0.40513   0.00027  -0.00088  -0.00012  -0.00100  -0.40613
   D29       -0.01635   0.00016  -0.00006  -0.00006  -0.00012  -0.01648
   D30        3.13032   0.00012   0.00012   0.00003   0.00015   3.13047
   D31        3.13374   0.00010  -0.00004  -0.00008  -0.00011   3.13363
   D32       -0.00277   0.00006   0.00015   0.00002   0.00016  -0.00261
   D33        0.03742  -0.00069  -0.00011   0.00002  -0.00008   0.03734
   D34       -3.11135  -0.00070  -0.00018  -0.00005  -0.00023  -3.11158
   D35        3.09785   0.00071   0.00018   0.00021   0.00039   3.09824
   D36       -0.05092   0.00070   0.00011   0.00014   0.00025  -0.05067
   D37       -0.00078   0.00000  -0.00002   0.00007   0.00005  -0.00073
   D38        3.14121  -0.00001  -0.00017   0.00005  -0.00012   3.14109
   D39       -3.14137   0.00000   0.00016  -0.00017  -0.00001  -3.14138
   D40        0.00063  -0.00001   0.00000  -0.00019  -0.00019   0.00045
         Item               Value     Threshold  Converged?
 Maximum Force            0.000150     0.000450     YES
 RMS     Force            0.000033     0.000300     YES
 Maximum Displacement     0.003158     0.001800     NO 
 RMS     Displacement     0.000797     0.001200     YES
 Predicted change in Energy=-2.519137D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:13:13 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        0.342692   -1.408504    0.140481
      2          6           0       -0.825059   -0.766297   -0.355320
      3          6           0       -0.954262    0.629470   -0.315558
      4          6           0        0.080920    1.446619    0.213973
      5          6           0        1.238080    0.805706    0.730876
      6          1           0       -1.643092   -1.369845   -0.769331
      7          1           0       -1.871413    1.099465   -0.694509
      8          1           0        2.042348    1.415961    1.163979
      9          6           0       -0.038548    2.940974    0.284596
     10          6           0       -0.741267    3.706397   -0.566575
     11          1           0       -1.329182    3.279634   -1.387786
     12          1           0        0.568249    3.421504    1.067208
     13          1           0       -0.762036    4.798432   -0.471027
     14          6           0        0.527100   -2.894825    0.119947
     15          1           0        1.481751   -3.240605    0.544235
     16          6           0       -0.341185   -3.804174   -0.355405
     17          1           0       -1.308165   -3.527542   -0.790769
     18          1           0       -0.113987   -4.876190   -0.326303
     19          6           0        1.369491   -0.590613    0.685650
     20          1           0        2.277565   -1.065565    1.081638
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421932   0.000000
     3  C    2.458333   1.402298   0.000000
     4  C    2.868041   2.458026   1.421175   0.000000
     5  C    2.460287   2.812038   2.435661   1.420203   0.000000
     6  H    2.184626   1.097658   2.162790   3.445516   3.909577
     7  H    3.448098   2.165865   1.098028   2.181160   3.433214
     8  H    3.451663   3.910567   3.433258   2.179598   1.098561
     9  C    4.368533   3.843430   2.557688   1.500785   2.527512
    10  C    5.276089   4.478464   3.094488   2.528209   3.743688
    11  H    5.206669   4.205910   2.883332   2.813176   4.147273
    12  H    4.923280   4.637087   3.467786   2.205827   2.721065
    13  H    6.334068   5.566289   4.176286   3.523414   4.624596
    14  C    1.497858   2.566095   3.847695   4.365325   3.817415
    15  H    2.194781   3.500395   4.653050   4.903210   4.057936
    16  C    2.540240   3.076171   4.476008   5.298414   4.992502
    17  H    2.843040   2.836808   4.199026   5.261306   5.251267
    18  H    3.528638   4.171053   5.569423   6.348843   5.935458
    19  C    1.421433   2.435268   2.809065   2.456260   1.403219
    20  H    2.178788   3.432300   3.907685   3.448066   2.169152
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.480972   0.000000
     8  H    5.008080   4.344153   0.000000
     9  C    4.718950   2.776544   2.725639   0.000000
    10  C    5.159713   2.844239   3.998678   1.343197   0.000000
    11  H    4.700923   2.351124   4.620821   2.139459   1.096430
    12  H    5.587481   3.800983   2.490891   1.100724   2.113112
    13  H    6.238020   3.868206   4.688168   2.131795   1.096403
    14  C    2.797519   4.729752   4.687094   5.865460   6.756938
    15  H    3.871671   5.622668   4.730957   6.371079   7.378112
    16  C    2.791461   5.148035   5.936291   6.782198   7.524183
    17  H    2.183642   4.662157   6.283724   6.679075   7.259581
    18  H    3.850830   6.239597   6.816295   7.841362   8.608834
    19  C    3.435088   3.907001   2.169764   3.823026   4.948501
    20  H    4.346289   5.005604   2.494008   4.695957   5.882310
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106021   0.000000
    13  H    1.862485   2.455963   0.000000
    14  C    6.621404   6.387098   7.822872   0.000000
    15  H    7.358502   6.744752   8.407820   1.100428   0.000000
    16  C    7.226498   7.420332   8.613670   1.344170   2.109515
    17  H    6.833338   7.433859   8.349990   2.144279   3.106155
    18  H    8.313898   8.441508   9.697382   2.129775   2.445272
    19  C    5.153715   4.109095   5.909578   2.517744   2.656135
    20  H    6.163394   4.801641   6.785013   2.708352   2.377587
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095955   0.000000
    18  H    1.096214   1.860280   0.000000
    19  C    3.786446   4.239717   4.646604   0.000000
    20  H    4.052520   4.735472   4.714094   1.098628   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.27D-05
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.430691    0.217026   -0.012868
      2          6           0        0.706616   -1.001488    0.100393
      3          6           0       -0.694640   -1.007094    0.154155
      4          6           0       -1.435509    0.203943    0.089030
      5          6           0       -0.713399    1.423568   -0.000693
      6          1           0        1.250003   -1.953678    0.154417
      7          1           0       -1.228985   -1.961194    0.253319
      8          1           0       -1.264379    2.373464   -0.031565
      9          6           0       -2.934328    0.228019    0.161952
     10          6           0       -3.749855   -0.750225   -0.264817
     11          1           0       -3.367990   -1.688727   -0.683806
     12          1           0       -3.368627    1.167589    0.536368
     13          1           0       -4.840347   -0.653276   -0.205417
     14          6           0        2.926210    0.274409   -0.073781
     15          1           0        3.339420    1.291038   -0.155409
     16          6           0        3.770924   -0.770612   -0.039407
     17          1           0        3.425791   -1.807717    0.040688
     18          1           0        4.856318   -0.625779   -0.090672
     19          6           0        0.688546    1.428406   -0.060284
     20          1           0        1.227254    2.382567   -0.140000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1640941      0.7013366      0.6041611
 Leave Link  202 at Mon Sep  1 17:13:13 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.1169030602 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=   20 SFac= 1.00D+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 17:13:13 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:13:14 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:13:14 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000016    0.000008    0.000008 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:13:14 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306950309296    
 DIIS: error= 6.22D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306950309296     IErMin= 1 ErrMin= 6.22D-05
 ErrMax= 6.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 3.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=2.76D-05 MaxDP=4.11D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306951389316     Delta-E=       -0.000001080020 Rises=F Damp=F
 DIIS: error= 8.18D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306951389316     IErMin= 2 ErrMin= 8.18D-06
 ErrMax= 8.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 3.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D+00 0.110D+01
 Coeff:     -0.100D+00 0.110D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.46D-06 MaxDP=5.11D-05 DE=-1.08D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306951404256     Delta-E=       -0.000000014940 Rises=F Damp=F
 DIIS: error= 3.50D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306951404256     IErMin= 3 ErrMin= 3.50D-06
 ErrMax= 3.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-10 BMatP= 4.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.361D-01 0.367D+00 0.669D+00
 Coeff:     -0.361D-01 0.367D+00 0.669D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.35D-07 MaxDP=1.51D-05 DE=-1.49D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306951404638     Delta-E=       -0.000000000382 Rises=F Damp=F
 DIIS: error= 2.28D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306951404638     IErMin= 4 ErrMin= 2.28D-06
 ErrMax= 2.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 5.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.399D-02 0.245D-01 0.427D+00 0.552D+00
 Coeff:     -0.399D-02 0.245D-01 0.427D+00 0.552D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.25D-07 MaxDP=8.19D-06 DE=-3.82D-10 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306951405068     Delta-E=       -0.000000000430 Rises=F Damp=F
 DIIS: error= 2.36D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306951405068     IErMin= 5 ErrMin= 2.36D-07
 ErrMax= 2.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-12 BMatP= 3.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.948D-04-0.732D-02 0.137D+00 0.219D+00 0.651D+00
 Coeff:      0.948D-04-0.732D-02 0.137D+00 0.219D+00 0.651D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=7.72D-08 MaxDP=1.99D-06 DE=-4.30D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306951405077     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306951405077     IErMin= 6 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 6.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.776D-03-0.893D-02 0.856D-02 0.376D-01 0.400D+00 0.562D+00
 Coeff:      0.776D-03-0.893D-02 0.856D-02 0.376D-01 0.400D+00 0.562D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.90D-08 MaxDP=9.23D-07 DE=-9.32D-12 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306951405072     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 4.48D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306951405077     IErMin= 7 ErrMin= 4.48D-08
 ErrMax= 4.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 2.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.440D-03-0.456D-02-0.643D-02 0.346D-02 0.171D+00 0.323D+00
 Coeff-Com:  0.513D+00
 Coeff:      0.440D-03-0.456D-02-0.643D-02 0.346D-02 0.171D+00 0.323D+00
 Coeff:      0.513D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=1.81D-07 DE= 5.12D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306951405080     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 5.53D-09 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.306951405080     IErMin= 8 ErrMin= 5.53D-09
 ErrMax= 5.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-15 BMatP= 1.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-03-0.115D-02-0.252D-02-0.598D-03 0.396D-01 0.844D-01
 Coeff-Com:  0.174D+00 0.706D+00
 Coeff:      0.116D-03-0.115D-02-0.252D-02-0.598D-03 0.396D-01 0.844D-01
 Coeff:      0.174D+00 0.706D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.88D-09 MaxDP=3.64D-08 DE=-7.96D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306951405     A.U. after    8 cycles
            NFock=  8  Conv=0.19D-08     -V/T= 2.0172
 KE= 3.758504372283D+02 PE=-1.776870619188D+03 EE= 5.725963274941D+02
 Leave Link  502 at Mon Sep  1 17:13:24 2014, MaxMem=   131072000 cpu:        10.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:13:24 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 17:13:25 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:13:28 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.79203234D-02 1.26773603D-02-1.07117500D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000047558    0.000009462    0.000030841
      2        6          -0.000028543    0.000048741   -0.000016745
      3        6           0.000973642    0.000124922   -0.002228761
      4        6          -0.002529631   -0.000405910    0.004169093
      5        6          -0.000044620    0.000052922   -0.000011790
      6        1           0.000007358   -0.000007180   -0.000004362
      7        1           0.000001653    0.000014343   -0.000004403
      8        1           0.000000864   -0.000006334    0.000010907
      9        6           0.003756309    0.000466141   -0.003507976
     10        6          -0.002151914   -0.000234616    0.001580663
     11        1          -0.000008153   -0.000008875   -0.000017681
     12        1           0.000004330   -0.000001564    0.000016933
     13        1          -0.000001351   -0.000005508   -0.000004992
     14        6          -0.000009877   -0.000002528   -0.000011586
     15        1           0.000003039   -0.000000083    0.000000209
     16        6           0.000002546    0.000001309    0.000006950
     17        1           0.000001144   -0.000001589   -0.000003988
     18        1           0.000002551    0.000000352   -0.000001254
     19        6          -0.000027808   -0.000051292   -0.000007329
     20        1           0.000000903    0.000007287    0.000005270
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004169093 RMS     0.001030456
 Leave Link  716 at Mon Sep  1 17:13:28 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002492739 RMS     0.000391877
 Search for a local minimum.
 Step number   5 out of a maximum of  100 on scan point     6 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10480D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -2.86D-07 DEPred=-2.52D-07 R= 1.13D+00
 Trust test= 1.13D+00 RLast= 3.52D-03 DXMaxT set to 1.89D+00
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00341   0.01502   0.01628   0.01812   0.01922
     Eigenvalues ---    0.01941   0.01967   0.01976   0.02124   0.02292
     Eigenvalues ---    0.02434   0.02774   0.02862   0.03449   0.04127
     Eigenvalues ---    0.04381   0.13381   0.14529   0.14876   0.15566
     Eigenvalues ---    0.15989   0.16000   0.16003   0.16011   0.16103
     Eigenvalues ---    0.16186   0.18613   0.19748   0.21928   0.22393
     Eigenvalues ---    0.23084   0.24035   0.25131   0.32480   0.33225
     Eigenvalues ---    0.33640   0.33838   0.33919   0.33979   0.34102
     Eigenvalues ---    0.34108   0.34141   0.34173   0.34370   0.35327
     Eigenvalues ---    0.36022   0.40186   0.40688   0.43146   0.45653
     Eigenvalues ---    0.46834   0.56415   0.627721000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2
 RFO step:  Lambda=-4.59697798D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.08D-04 SmlDif=  1.00D-05
 RMS Error=  0.3335722139D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.36457   -0.31169   -0.04624   -0.00663
 Iteration  1 RMS(Cart)=  0.00087257 RMS(Int)=  0.00000061
 Iteration  2 RMS(Cart)=  0.00000060 RMS(Int)=  0.00000045
 Iteration  1 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000019
 ITry= 1 IFail=0 DXMaxC= 4.42D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68706   0.00003   0.00010   0.00001   0.00010   2.68716
    R2        2.83054   0.00000   0.00001   0.00000   0.00001   2.83055
    R3        2.68612  -0.00002  -0.00006  -0.00005  -0.00011   2.68601
    R4        2.64996  -0.00003  -0.00006  -0.00004  -0.00010   2.64986
    R5        2.07427   0.00000  -0.00001   0.00001   0.00000   2.07427
    R6        2.68563   0.00002   0.00005   0.00004   0.00010   2.68573
    R7        2.07497   0.00001   0.00001   0.00000   0.00002   2.07499
    R8        2.68379  -0.00005  -0.00003  -0.00012  -0.00015   2.68365
    R9        2.83607   0.00000  -0.00001   0.00001   0.00000   2.83607
   R10        2.07598   0.00000   0.00000   0.00001   0.00000   2.07598
   R11        2.65170   0.00003   0.00006   0.00005   0.00011   2.65181
   R12        2.53827   0.00000  -0.00001   0.00003   0.00002   2.53829
   R13        2.08007   0.00001   0.00000   0.00004   0.00003   2.08010
   R14        2.07195   0.00002  -0.00004   0.00009   0.00005   2.07200
   R15        2.07190  -0.00001   0.00001  -0.00002  -0.00001   2.07190
   R16        2.07951   0.00000   0.00000   0.00001   0.00001   2.07951
   R17        2.54011   0.00000  -0.00001   0.00000  -0.00001   2.54011
   R18        2.07106   0.00000   0.00000   0.00001   0.00000   2.07106
   R19        2.07154   0.00000   0.00000   0.00000   0.00000   2.07154
   R20        2.07611   0.00000   0.00000   0.00000   0.00000   2.07611
    A1        2.14658  -0.00001  -0.00003  -0.00003  -0.00006   2.14652
    A2        2.05680   0.00001   0.00001   0.00000   0.00001   2.05681
    A3        2.07978   0.00001   0.00002   0.00003   0.00005   2.07984
    A4        2.11218  -0.00001   0.00002  -0.00003  -0.00001   2.11216
    A5        2.08887   0.00000  -0.00003  -0.00004  -0.00007   2.08880
    A6        2.08211   0.00001   0.00001   0.00008   0.00008   2.08219
    A7        2.11269  -0.00001  -0.00004   0.00003  -0.00001   2.11268
    A8        2.08658   0.00002   0.00001   0.00008   0.00009   2.08667
    A9        2.08391  -0.00001   0.00002  -0.00010  -0.00008   2.08383
   A10        2.05966   0.00003   0.00002   0.00001   0.00003   2.05969
   A11        2.13184  -0.00003  -0.00011  -0.00005  -0.00017   2.13167
   A12        2.09103   0.00003   0.00010   0.00004   0.00013   2.09116
   A13        2.08210   0.00002   0.00004   0.00004   0.00008   2.08218
   A14        2.11022  -0.00001   0.00002  -0.00004  -0.00002   2.11020
   A15        2.09084   0.00000  -0.00006  -0.00001  -0.00006   2.09077
   A16        2.18859   0.00002   0.00001  -0.00009  -0.00008   2.18851
   A17        2.00894  -0.00003   0.00003  -0.00002   0.00001   2.00895
   A18        2.08310   0.00010  -0.00004   0.00012   0.00007   2.08317
   A19        2.13335   0.00000   0.00007  -0.00005   0.00002   2.13337
   A20        2.12030   0.00001  -0.00003   0.00005   0.00001   2.12032
   A21        2.02951   0.00000  -0.00003   0.00000  -0.00003   2.02947
   A22        1.99690   0.00000  -0.00001  -0.00001  -0.00002   1.99687
   A23        2.21008   0.00001   0.00001   0.00003   0.00005   2.21013
   A24        2.07621   0.00000  -0.00001  -0.00002  -0.00002   2.07618
   A25        2.14084   0.00000   0.00001   0.00002   0.00003   2.14086
   A26        2.11567   0.00000  -0.00001  -0.00001  -0.00002   2.11565
   A27        2.02668   0.00000   0.00000  -0.00001  -0.00001   2.02667
   A28        2.11447   0.00000  -0.00003   0.00003   0.00000   2.11447
   A29        2.07895   0.00001   0.00006   0.00002   0.00008   2.07903
   A30        2.08976  -0.00001  -0.00003  -0.00005  -0.00008   2.08967
    D1        3.14153   0.00001   0.00002  -0.00006  -0.00004   3.14148
    D2        0.00805  -0.00005  -0.00025   0.00012  -0.00013   0.00792
    D3        0.00754  -0.00007   0.00013  -0.00020  -0.00007   0.00747
    D4       -3.12594  -0.00013  -0.00014  -0.00002  -0.00016  -3.12610
    D5       -3.13601  -0.00005  -0.00047  -0.00124  -0.00171  -3.13772
    D6        0.00649  -0.00005  -0.00054  -0.00138  -0.00192   0.00456
    D7       -0.00212   0.00003  -0.00059  -0.00109  -0.00168  -0.00380
    D8        3.14038   0.00003  -0.00066  -0.00124  -0.00190   3.13849
    D9       -0.00269   0.00007  -0.00006   0.00020   0.00014  -0.00255
   D10        3.13358   0.00012  -0.00012   0.00019   0.00007   3.13365
   D11       -3.13698   0.00000   0.00005   0.00007   0.00012  -3.13686
   D12       -0.00071   0.00005  -0.00001   0.00005   0.00004  -0.00067
   D13        0.00670  -0.00017  -0.00010   0.00007  -0.00003   0.00667
   D14       -3.12936  -0.00012  -0.00025   0.00022  -0.00003  -3.12939
   D15        3.14021  -0.00011   0.00017  -0.00012   0.00005   3.14026
   D16        0.00415  -0.00006   0.00002   0.00003   0.00005   0.00420
   D17       -0.02523   0.00040   0.00000   0.00007   0.00007  -0.02516
   D18       -3.12769  -0.00046   0.00004   0.00008   0.00012  -3.12757
   D19        3.11084   0.00034   0.00014  -0.00008   0.00007   3.11091
   D20        0.00838  -0.00052   0.00018  -0.00007   0.00012   0.00850
   D21       -3.12003  -0.00034   0.00007  -0.00001   0.00006  -3.11997
   D22        0.03004  -0.00040   0.00007  -0.00008   0.00000   0.03003
   D23       -0.01662   0.00050   0.00003  -0.00002   0.00000  -0.01661
   D24        3.13345   0.00044   0.00003  -0.00009  -0.00006   3.13339
   D25       -0.52360   0.00249   0.00000   0.00000   0.00000  -0.52360
   D26        2.69565   0.00116   0.00000  -0.00012  -0.00012   2.69553
   D27        2.65781   0.00162   0.00004   0.00001   0.00005   2.65786
   D28       -0.40613   0.00028   0.00004  -0.00011  -0.00007  -0.40619
   D29       -0.01648   0.00017  -0.00004  -0.00006  -0.00011  -0.01658
   D30        3.13047   0.00011   0.00002  -0.00005  -0.00003   3.13044
   D31        3.13363   0.00011  -0.00004  -0.00013  -0.00017   3.13346
   D32       -0.00261   0.00005   0.00002  -0.00012  -0.00009  -0.00271
   D33        0.03734  -0.00069   0.00005  -0.00011  -0.00006   0.03727
   D34       -3.11158  -0.00069   0.00000  -0.00002  -0.00002  -3.11160
   D35        3.09824   0.00069   0.00005   0.00001   0.00006   3.09830
   D36       -0.05067   0.00069   0.00000   0.00011   0.00011  -0.05057
   D37       -0.00073   0.00000   0.00003   0.00004   0.00007  -0.00067
   D38        3.14109   0.00000   0.00000   0.00009   0.00009   3.14119
   D39       -3.14138   0.00000  -0.00005  -0.00011  -0.00016  -3.14154
   D40        0.00045   0.00000  -0.00007  -0.00006  -0.00013   0.00031
         Item               Value     Threshold  Converged?
 Maximum Force            0.000044     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.004420     0.001800     NO 
 RMS     Displacement     0.000873     0.001200     YES
 Predicted change in Energy=-4.620954D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:13:28 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        0.342970   -1.408447    0.140052
      2          6           0       -0.824686   -0.766176   -0.356046
      3          6           0       -0.953932    0.629528   -0.316088
      4          6           0        0.081082    1.446628    0.213985
      5          6           0        1.238057    0.805718    0.731095
      6          1           0       -1.642484   -1.369745   -0.770488
      7          1           0       -1.870929    1.099660   -0.695267
      8          1           0        2.042166    1.415855    1.164659
      9          6           0       -0.038725    2.940944    0.284869
     10          6           0       -0.741379    3.706306   -0.566423
     11          1           0       -1.328902    3.279516   -1.387938
     12          1           0        0.567643    3.421454    1.067849
     13          1           0       -0.762482    4.798318   -0.470736
     14          6           0        0.527333   -2.894776    0.119342
     15          1           0        1.482577   -3.240522    0.542328
     16          6           0       -0.341681   -3.804197   -0.354527
     17          1           0       -1.309347   -3.527662   -0.788430
     18          1           0       -0.114422   -4.876205   -0.325596
     19          6           0        1.369562   -0.590645    0.685596
     20          1           0        2.277580   -1.065553    1.081763
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421986   0.000000
     3  C    2.458325   1.402245   0.000000
     4  C    2.868014   2.458018   1.421226   0.000000
     5  C    2.460292   2.812051   2.435662   1.420126   0.000000
     6  H    2.184631   1.097658   2.162794   3.445552   3.909592
     7  H    3.448146   2.165881   1.098036   2.181163   3.433177
     8  H    3.451633   3.910581   3.433297   2.179582   1.098561
     9  C    4.368508   3.843337   2.557615   1.500786   2.527544
    10  C    5.275947   4.478202   3.094254   2.528166   3.743679
    11  H    5.206429   4.205551   2.883037   2.813128   4.147198
    12  H    4.923335   4.637057   3.467755   2.205847   2.721200
    13  H    6.333958   5.566024   4.176048   3.523390   4.624653
    14  C    1.497863   2.566103   3.847657   4.365305   3.817463
    15  H    2.194773   3.500418   4.653036   4.903200   4.058014
    16  C    2.540271   3.076177   4.475964   5.298405   4.992541
    17  H    2.843115   2.836840   4.199007   5.261339   5.251324
    18  H    3.528651   4.171059   5.569377   6.348825   5.935490
    19  C    1.421376   2.435272   2.809060   2.456232   1.403279
    20  H    2.178786   3.432342   3.907679   3.447999   2.169155
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481090   0.000000
     8  H    5.008095   4.344147   0.000000
     9  C    4.718883   2.776322   2.725809   0.000000
    10  C    5.159450   2.843780   3.998866   1.343205   0.000000
    11  H    4.700554   2.350608   4.620939   2.139502   1.096458
    12  H    5.587462   3.800781   2.491187   1.100741   2.113179
    13  H    6.237729   3.867705   4.688457   2.131808   1.096400
    14  C    2.797432   4.729775   4.687104   5.865445   6.756788
    15  H    3.871602   5.622706   4.730992   6.371119   7.377922
    16  C    2.791356   5.148060   5.936295   6.782148   7.524116
    17  H    2.183554   4.662206   6.283754   6.679020   7.259626
    18  H    3.850735   6.239626   6.816285   7.841314   8.608749
    19  C    3.435055   3.907006   2.169779   3.823084   4.948476
    20  H    4.346294   5.005608   2.493928   4.695990   5.882284
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106110   0.000000
    13  H    1.862485   2.456061   0.000000
    14  C    6.621131   6.387179   7.822756   0.000000
    15  H    7.358073   6.745013   8.407707   1.100431   0.000000
    16  C    7.226447   7.420246   8.613585   1.344167   2.109502
    17  H    6.833555   7.433645   8.349967   2.144292   3.106156
    18  H    8.313803   8.441448   9.697291   2.129760   2.445231
    19  C    5.153581   4.109273   5.909623   2.517740   2.656153
    20  H    6.163259   4.801803   6.785073   2.708445   2.377711
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095956   0.000000
    18  H    1.096213   1.860276   0.000000
    19  C    3.786440   4.239738   4.646584   0.000000
    20  H    4.052608   4.735572   4.714170   1.098628   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.70D-05
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.430658    0.217054   -0.013299
      2          6           0        0.706526   -1.001516    0.099685
      3          6           0       -0.694670   -1.007069    0.153628
      4          6           0       -1.435501    0.204079    0.089013
      5          6           0       -0.713407    1.423642   -0.000470
      6          1           0        1.249950   -1.953710    0.153255
      7          1           0       -1.229142   -1.961134    0.252538
      8          1           0       -1.264282    2.373614   -0.030893
      9          6           0       -2.934305    0.227984    0.162313
     10          6           0       -3.749761   -0.750281   -0.264569
     11          1           0       -3.367838   -1.688603   -0.683980
     12          1           0       -3.368618    1.167369    0.537225
     13          1           0       -4.840255   -0.653557   -0.204898
     14          6           0        2.926182    0.274310   -0.074330
     15          1           0        3.339395    1.290824   -0.157412
     16          6           0        3.770923   -0.770628   -0.038263
     17          1           0        3.425844   -1.807623    0.043474
     18          1           0        4.856312   -0.625822   -0.089700
     19          6           0        0.688586    1.428427   -0.060329
     20          1           0        1.227247    2.382627   -0.139888
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1640554      0.7013546      0.6041694
 Leave Link  202 at Mon Sep  1 17:13:28 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.1185482014 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=   20 SFac= 1.00D+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 17:13:28 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:13:28 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:13:28 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000001    0.000001    0.000002 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:13:28 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306949869257    
 DIIS: error= 6.89D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306949869257     IErMin= 1 ErrMin= 6.89D-05
 ErrMax= 6.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-07 BMatP= 4.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=3.32D-05 MaxDP=6.53D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306951433985     Delta-E=       -0.000001564728 Rises=F Damp=F
 DIIS: error= 9.68D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306951433985     IErMin= 2 ErrMin= 9.68D-06
 ErrMax= 9.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-09 BMatP= 4.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D+00 0.111D+01
 Coeff:     -0.111D+00 0.111D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.36D-06 MaxDP=8.14D-05 DE=-1.56D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306951459413     Delta-E=       -0.000000025428 Rises=F Damp=F
 DIIS: error= 2.47D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306951459413     IErMin= 3 ErrMin= 2.47D-06
 ErrMax= 2.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 6.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-01 0.214D+00 0.810D+00
 Coeff:     -0.247D-01 0.214D+00 0.810D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.56D-07 MaxDP=1.46D-05 DE=-2.54D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306951459384     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 2.53D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -382.306951459413     IErMin= 3 ErrMin= 2.47D-06
 ErrMax= 2.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-10 BMatP= 3.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.457D-02 0.243D-01 0.527D+00 0.453D+00
 Coeff:     -0.457D-02 0.243D-01 0.527D+00 0.453D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.72D-07 MaxDP=8.06D-06 DE= 2.90D-11 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306951459920     Delta-E=       -0.000000000536 Rises=F Damp=F
 DIIS: error= 3.61D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306951459920     IErMin= 5 ErrMin= 3.61D-07
 ErrMax= 3.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 3.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03-0.628D-02 0.133D+00 0.161D+00 0.712D+00
 Coeff:      0.101D-03-0.628D-02 0.133D+00 0.161D+00 0.712D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.73D-08 MaxDP=2.06D-06 DE=-5.36D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306951459923     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306951459923     IErMin= 6 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-12 BMatP= 6.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D-03-0.915D-02-0.129D-01 0.207D-01 0.475D+00 0.526D+00
 Coeff:      0.982D-03-0.915D-02-0.129D-01 0.207D-01 0.475D+00 0.526D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.38D-08 MaxDP=9.33D-07 DE=-2.84D-12 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306951459932     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 2.60D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.306951459932     IErMin= 7 ErrMin= 2.60D-08
 ErrMax= 2.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-14 BMatP= 3.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-03-0.462D-02-0.108D-01 0.587D-02 0.227D+00 0.276D+00
 Coeff-Com:  0.506D+00
 Coeff:      0.514D-03-0.462D-02-0.108D-01 0.587D-02 0.227D+00 0.276D+00
 Coeff:      0.506D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=7.48D-09 MaxDP=1.56D-07 DE=-8.87D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306951460     A.U. after    7 cycles
            NFock=  7  Conv=0.75D-08     -V/T= 2.0172
 KE= 3.758504210280D+02 PE=-1.776873935796D+03 EE= 5.725980151067D+02
 Leave Link  502 at Mon Sep  1 17:13:37 2014, MaxMem=   131072000 cpu:         8.9
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:13:37 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 17:13:37 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:13:41 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.79561823D-02 1.26717030D-02-1.01626206D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000007482    0.000000696    0.000004817
      2        6          -0.000005225    0.000011136   -0.000008132
      3        6           0.000986678    0.000158886   -0.002219815
      4        6          -0.002592717   -0.000397322    0.004146332
      5        6          -0.000011144    0.000002391    0.000003979
      6        1           0.000003347   -0.000001387   -0.000004309
      7        1           0.000005084    0.000003050   -0.000002369
      8        1          -0.000000797   -0.000001488    0.000005569
      9        6           0.003759319    0.000472220   -0.003504146
     10        6          -0.002151230   -0.000240543    0.001572127
     11        1           0.000006572   -0.000002890   -0.000000449
     12        1          -0.000001036   -0.000001502    0.000002421
     13        1          -0.000002079   -0.000001989   -0.000001405
     14        6           0.000001246    0.000001830   -0.000001881
     15        1          -0.000000101   -0.000000118    0.000002362
     16        6           0.000001003    0.000000838    0.000000815
     17        1           0.000002338   -0.000000766   -0.000003474
     18        1           0.000002244   -0.000000114   -0.000001794
     19        6          -0.000009278   -0.000003060    0.000005090
     20        1          -0.000001708    0.000000132    0.000004263
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004146332 RMS     0.001031108
 Leave Link  716 at Mon Sep  1 17:13:41 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002490699 RMS     0.000391437
 Search for a local minimum.
 Step number   6 out of a maximum of  100 on scan point     6 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .34689D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
 DE= -5.49D-08 DEPred=-4.62D-08 R= 1.19D+00
 Trust test= 1.19D+00 RLast= 3.68D-03 DXMaxT set to 1.89D+00
 ITU=  0  0  1  1  1  0
     Eigenvalues ---    0.00252   0.01505   0.01627   0.01815   0.01921
     Eigenvalues ---    0.01934   0.01969   0.01979   0.02124   0.02259
     Eigenvalues ---    0.02385   0.02776   0.02860   0.03452   0.04118
     Eigenvalues ---    0.04377   0.13571   0.13859   0.14776   0.15703
     Eigenvalues ---    0.15991   0.16001   0.16004   0.16032   0.16098
     Eigenvalues ---    0.16170   0.18918   0.19789   0.21932   0.22642
     Eigenvalues ---    0.23234   0.24171   0.25142   0.32465   0.33266
     Eigenvalues ---    0.33629   0.33777   0.33841   0.33935   0.34099
     Eigenvalues ---    0.34111   0.34144   0.34208   0.34268   0.35144
     Eigenvalues ---    0.36042   0.40493   0.40776   0.43242   0.46069
     Eigenvalues ---    0.47033   0.56417   0.629071000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3    2
 RFO step:  Lambda=-4.38741226D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.08D-04 SmlDif=  1.00D-05
 RMS Error=  0.1781763372D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.28590   -0.24690   -0.01331   -0.02354   -0.00215
 Iteration  1 RMS(Cart)=  0.00044402 RMS(Int)=  0.00000027
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000025
 Iteration  1 RMS(Cart)=  0.00000036 RMS(Int)=  0.00000023
 ITry= 1 IFail=0 DXMaxC= 2.33D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68716   0.00001   0.00004  -0.00001   0.00003   2.68719
    R2        2.83055   0.00000   0.00000  -0.00001   0.00000   2.83055
    R3        2.68601   0.00000  -0.00004   0.00000  -0.00004   2.68597
    R4        2.64986  -0.00001  -0.00003  -0.00001  -0.00004   2.64982
    R5        2.07427   0.00000   0.00000   0.00000   0.00000   2.07427
    R6        2.68573   0.00001   0.00004   0.00000   0.00004   2.68577
    R7        2.07499   0.00000   0.00000   0.00000  -0.00001   2.07498
    R8        2.68365  -0.00001  -0.00004   0.00001  -0.00003   2.68362
    R9        2.83607   0.00000   0.00001  -0.00001   0.00001   2.83608
   R10        2.07598   0.00000   0.00000   0.00000   0.00000   2.07598
   R11        2.65181   0.00000   0.00004  -0.00002   0.00002   2.65184
   R12        2.53829  -0.00001   0.00000  -0.00002  -0.00002   2.53827
   R13        2.08010   0.00000   0.00001  -0.00001   0.00000   2.08010
   R14        2.07200   0.00000   0.00000   0.00000  -0.00001   2.07200
   R15        2.07190   0.00000   0.00000  -0.00001   0.00000   2.07189
   R16        2.07951   0.00000   0.00000   0.00000   0.00000   2.07952
   R17        2.54011   0.00000   0.00000   0.00000   0.00000   2.54011
   R18        2.07106   0.00000   0.00000   0.00000   0.00000   2.07106
   R19        2.07154   0.00000   0.00000   0.00000   0.00000   2.07154
   R20        2.07611   0.00000   0.00000   0.00000   0.00000   2.07611
    A1        2.14652   0.00000  -0.00002   0.00002  -0.00001   2.14651
    A2        2.05681   0.00001   0.00000   0.00000   0.00000   2.05681
    A3        2.07984   0.00000   0.00002  -0.00001   0.00001   2.07984
    A4        2.11216   0.00000   0.00000  -0.00001  -0.00001   2.11215
    A5        2.08880   0.00000  -0.00003   0.00001  -0.00002   2.08879
    A6        2.08219   0.00000   0.00003   0.00000   0.00003   2.08222
    A7        2.11268  -0.00001   0.00000   0.00002   0.00002   2.11269
    A8        2.08667   0.00001   0.00001   0.00002   0.00003   2.08670
    A9        2.08383   0.00000  -0.00001  -0.00004  -0.00005   2.08378
   A10        2.05969   0.00002   0.00000  -0.00002  -0.00002   2.05967
   A11        2.13167   0.00000  -0.00002   0.00002   0.00000   2.13167
   A12        2.09116   0.00000   0.00002  -0.00001   0.00002   2.09118
   A13        2.08218   0.00001   0.00002   0.00001   0.00003   2.08221
   A14        2.11020  -0.00001   0.00001   0.00000   0.00000   2.11020
   A15        2.09077   0.00000  -0.00003   0.00000  -0.00003   2.09074
   A16        2.18851   0.00004   0.00003   0.00004   0.00006   2.18857
   A17        2.00895  -0.00004   0.00001  -0.00005  -0.00005   2.00891
   A18        2.08317   0.00008  -0.00003   0.00001  -0.00002   2.08316
   A19        2.13337  -0.00001   0.00003  -0.00006  -0.00003   2.13335
   A20        2.12032   0.00001  -0.00001   0.00003   0.00002   2.12034
   A21        2.02947   0.00000  -0.00002   0.00003   0.00001   2.02948
   A22        1.99687   0.00000  -0.00001   0.00001   0.00000   1.99687
   A23        2.21013   0.00000   0.00002   0.00000   0.00001   2.21014
   A24        2.07618   0.00000  -0.00001   0.00000  -0.00001   2.07617
   A25        2.14086   0.00000   0.00001   0.00000   0.00001   2.14088
   A26        2.11565   0.00000  -0.00001   0.00000  -0.00001   2.11565
   A27        2.02667   0.00000   0.00000   0.00000   0.00000   2.02666
   A28        2.11447   0.00000   0.00000   0.00001   0.00001   2.11448
   A29        2.07903   0.00000   0.00003  -0.00002   0.00001   2.07904
   A30        2.08967   0.00000  -0.00003   0.00001  -0.00002   2.08966
    D1        3.14148   0.00001  -0.00002   0.00000  -0.00002   3.14146
    D2        0.00792  -0.00005  -0.00002  -0.00005  -0.00007   0.00785
    D3        0.00747  -0.00007  -0.00005   0.00005   0.00000   0.00746
    D4       -3.12610  -0.00013  -0.00005   0.00000  -0.00005  -3.12615
    D5       -3.13772  -0.00004  -0.00065  -0.00022  -0.00086  -3.13859
    D6        0.00456  -0.00004  -0.00074  -0.00025  -0.00099   0.00357
    D7       -0.00380   0.00004  -0.00062  -0.00027  -0.00089  -0.00468
    D8        3.13849   0.00004  -0.00071  -0.00030  -0.00101   3.13748
    D9       -0.00255   0.00007   0.00005  -0.00005   0.00001  -0.00254
   D10        3.13365   0.00012   0.00005  -0.00001   0.00004   3.13369
   D11       -3.13686  -0.00001   0.00003   0.00000   0.00003  -3.13684
   D12       -0.00067   0.00005   0.00002   0.00004   0.00006  -0.00060
   D13        0.00667  -0.00017   0.00001   0.00000   0.00001   0.00668
   D14       -3.12939  -0.00012   0.00004  -0.00008  -0.00004  -3.12943
   D15        3.14026  -0.00011   0.00001   0.00005   0.00006   3.14032
   D16        0.00420  -0.00006   0.00004  -0.00003   0.00001   0.00422
   D17       -0.02516   0.00040   0.00002  -0.00004  -0.00003  -0.02518
   D18       -3.12757  -0.00047   0.00009  -0.00004   0.00005  -3.12752
   D19        3.11091   0.00034  -0.00001   0.00003   0.00002   3.11093
   D20        0.00850  -0.00052   0.00006   0.00004   0.00010   0.00860
   D21       -3.11997  -0.00034   0.00001  -0.00003  -0.00002  -3.11999
   D22        0.03003  -0.00040  -0.00001   0.00004   0.00003   0.03007
   D23       -0.01661   0.00050  -0.00006  -0.00004  -0.00010  -0.01671
   D24        3.13339   0.00045  -0.00008   0.00004  -0.00005   3.13334
   D25       -0.52360   0.00249   0.00000   0.00000   0.00000  -0.52360
   D26        2.69553   0.00116  -0.00002   0.00002   0.00000   2.69553
   D27        2.65786   0.00161   0.00007   0.00001   0.00008   2.65794
   D28       -0.40619   0.00028   0.00006   0.00002   0.00008  -0.40612
   D29       -0.01658   0.00017  -0.00002   0.00000  -0.00002  -0.01661
   D30        3.13044   0.00011  -0.00002  -0.00004  -0.00006   3.13038
   D31        3.13346   0.00011  -0.00005   0.00008   0.00003   3.13349
   D32       -0.00271   0.00006  -0.00004   0.00004  -0.00001  -0.00271
   D33        0.03727  -0.00069  -0.00001  -0.00002  -0.00003   0.03724
   D34       -3.11160  -0.00069   0.00001  -0.00005  -0.00004  -3.11164
   D35        3.09830   0.00069   0.00001  -0.00004  -0.00003   3.09828
   D36       -0.05057   0.00069   0.00003  -0.00007  -0.00004  -0.05060
   D37       -0.00067   0.00000   0.00002   0.00000   0.00002  -0.00065
   D38        3.14119   0.00000   0.00005  -0.00002   0.00003   3.14122
   D39       -3.14154   0.00000  -0.00007  -0.00004  -0.00011   3.14154
   D40        0.00031   0.00000  -0.00005  -0.00005  -0.00010   0.00021
         Item               Value     Threshold  Converged?
 Maximum Force            0.000013     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.002332     0.001800     NO 
 RMS     Displacement     0.000444     0.001200     YES
 Predicted change in Energy=-8.904273D-09
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:13:41 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        0.343081   -1.408443    0.139822
      2          6           0       -0.824526   -0.766172   -0.356434
      3          6           0       -0.953817    0.629506   -0.316385
      4          6           0        0.081090    1.446625    0.213920
      5          6           0        1.237973    0.805714    0.731189
      6          1           0       -1.642201   -1.369752   -0.771104
      7          1           0       -1.870732    1.099676   -0.695707
      8          1           0        2.042020    1.415816    1.164918
      9          6           0       -0.038824    2.940928    0.284952
     10          6           0       -0.741387    3.706400   -0.566298
     11          1           0       -1.328763    3.279700   -1.387961
     12          1           0        0.567427    3.421348    1.068080
     13          1           0       -0.762576    4.798393   -0.470437
     14          6           0        0.527479   -2.894764    0.119051
     15          1           0        1.483032   -3.240455    0.541389
     16          6           0       -0.341877   -3.804258   -0.354047
     17          1           0       -1.309905   -3.527810   -0.787196
     18          1           0       -0.114547   -4.876253   -0.325200
     19          6           0        1.369532   -0.590653    0.685597
     20          1           0        2.277522   -1.065545    1.081850
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422001   0.000000
     3  C    2.458313   1.402225   0.000000
     4  C    2.868020   2.458031   1.421247   0.000000
     5  C    2.460291   2.812054   2.435652   1.420109   0.000000
     6  H    2.184633   1.097657   2.162793   3.445575   3.909595
     7  H    3.448149   2.165881   1.098034   2.181148   3.433146
     8  H    3.451616   3.910584   3.433305   2.179585   1.098562
     9  C    4.368517   3.843344   2.557635   1.500789   2.527544
    10  C    5.276010   4.478264   3.094327   2.528199   3.743703
    11  H    5.206521   4.205636   2.883121   2.813161   4.147232
    12  H    4.923299   4.637035   3.467753   2.205820   2.721152
    13  H    6.334011   5.566077   4.176114   3.523416   4.624671
    14  C    1.497860   2.566108   3.847638   4.365309   3.817466
    15  H    2.194770   3.500427   4.653021   4.903203   4.058024
    16  C    2.540277   3.076187   4.475952   5.298421   4.992544
    17  H    2.843139   2.836864   4.199016   5.261379   5.251343
    18  H    3.528651   4.171069   5.569365   6.348836   5.935488
    19  C    1.421356   2.435267   2.809040   2.456230   1.403292
    20  H    2.178775   3.432344   3.907661   3.447987   2.169155
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481126   0.000000
     8  H    5.008098   4.344134   0.000000
     9  C    4.718902   2.776291   2.725843   0.000000
    10  C    5.159528   2.843796   3.998905   1.343193   0.000000
    11  H    4.700655   2.350628   4.620978   2.139474   1.096455
    12  H    5.587458   3.800753   2.491177   1.100742   2.113159
    13  H    6.237800   3.867721   4.688494   2.131808   1.096398
    14  C    2.797418   4.729778   4.687085   5.865452   6.756855
    15  H    3.871595   5.622711   4.730974   6.371131   7.377927
    16  C    2.791343   5.148077   5.936277   6.782160   7.524270
    17  H    2.183551   4.662244   6.283756   6.679051   7.259876
    18  H    3.850728   6.239646   6.816257   7.841323   8.608890
    19  C    3.435041   3.906984   2.169771   3.823095   4.948524
    20  H    4.346286   5.005587   2.493895   4.695991   5.882318
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106081   0.000000
    13  H    1.862484   2.456053   0.000000
    14  C    6.621233   6.387137   7.822813   0.000000
    15  H    7.358057   6.745025   8.407712   1.100433   0.000000
    16  C    7.226713   7.420152   8.613718   1.344166   2.109496
    17  H    6.833993   7.433520   8.350183   2.144298   3.106156
    18  H    8.314045   8.441357   9.697412   2.129755   2.445214
    19  C    5.153646   4.109236   5.909663   2.517727   2.656149
    20  H    6.163312   4.801752   6.785098   2.708445   2.377719
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095956   0.000000
    18  H    1.096214   1.860274   0.000000
    19  C    3.786428   4.239739   4.646565   0.000000
    20  H    4.052604   4.735580   4.714158   1.098628   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.09D-05
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.430661    0.217043   -0.013520
      2          6           0        0.706528   -1.001557    0.099319
      3          6           0       -0.694644   -1.007101    0.153361
      4          6           0       -1.435498    0.204069    0.088983
      5          6           0       -0.713405    1.423625   -0.000333
      6          1           0        1.249969   -1.953755    0.152644
      7          1           0       -1.229151   -1.961159    0.252118
      8          1           0       -1.264246    2.373623   -0.030596
      9          6           0       -2.934296    0.227958    0.162463
     10          6           0       -3.749857   -0.750205   -0.264417
     11          1           0       -3.368016   -1.688473   -0.684018
     12          1           0       -3.368524    1.167313    0.537550
     13          1           0       -4.840337   -0.653468   -0.204554
     14          6           0        2.926179    0.274298   -0.074622
     15          1           0        3.339361    1.290766   -0.158436
     16          6           0        3.770969   -0.770571   -0.037696
     17          1           0        3.425951   -1.807519    0.044892
     18          1           0        4.856351   -0.625748   -0.089244
     19          6           0        0.688596    1.428407   -0.060300
     20          1           0        1.227242    2.382623   -0.139783
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1642388      0.7013430      0.6041617
 Leave Link  202 at Mon Sep  1 17:13:41 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.1181915316 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=   20 SFac= 1.00D+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 17:13:41 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:13:41 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:13:41 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000005   -0.000001    0.000001 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:13:41 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306951054149    
 DIIS: error= 3.45D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306951054149     IErMin= 1 ErrMin= 3.45D-05
 ErrMax= 3.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=3.36D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306951459632     Delta-E=       -0.000000405483 Rises=F Damp=F
 DIIS: error= 4.61D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306951459632     IErMin= 2 ErrMin= 4.61D-06
 ErrMax= 4.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 1.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D+00 0.111D+01
 Coeff:     -0.110D+00 0.111D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=4.19D-05 DE=-4.05D-07 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306951466214     Delta-E=       -0.000000006582 Rises=F Damp=F
 DIIS: error= 4.97D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306951466214     IErMin= 3 ErrMin= 4.97D-07
 ErrMax= 4.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 1.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-01 0.975D-01 0.916D+00
 Coeff:     -0.131D-01 0.975D-01 0.916D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.51D-07 MaxDP=4.69D-06 DE=-6.58D-09 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306951466223     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 6.87D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306951466223     IErMin= 3 ErrMin= 4.97D-07
 ErrMax= 6.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 2.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.391D-02 0.197D-01 0.532D+00 0.452D+00
 Coeff:     -0.391D-02 0.197D-01 0.532D+00 0.452D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=3.41D-06 DE=-9.55D-12 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306951466257     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.90D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306951466257     IErMin= 5 ErrMin= 1.90D-07
 ErrMax= 1.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 2.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-02-0.115D-01 0.358D-01 0.175D+00 0.800D+00
 Coeff:      0.103D-02-0.115D-01 0.358D-01 0.175D+00 0.800D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.38D-08 MaxDP=7.88D-07 DE=-3.42D-11 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306951466266     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 9.72D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306951466266     IErMin= 6 ErrMin= 9.72D-08
 ErrMax= 9.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-13 BMatP= 1.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.965D-03-0.892D-02-0.173D-01 0.777D-01 0.508D+00 0.439D+00
 Coeff:      0.965D-03-0.892D-02-0.173D-01 0.777D-01 0.508D+00 0.439D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=3.07D-07 DE=-8.07D-12 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306951466266     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.306951466266     IErMin= 7 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-15 BMatP= 4.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.425D-03-0.383D-02-0.100D-01 0.303D-01 0.210D+00 0.211D+00
 Coeff-Com:  0.563D+00
 Coeff:      0.425D-03-0.383D-02-0.100D-01 0.303D-01 0.210D+00 0.211D+00
 Coeff:      0.563D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.59D-09 MaxDP=3.59D-08 DE=-5.68D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306951466     A.U. after    7 cycles
            NFock=  7  Conv=0.26D-08     -V/T= 2.0172
 KE= 3.758504510148D+02 PE=-1.776873190424D+03 EE= 5.725975964115D+02
 Leave Link  502 at Mon Sep  1 17:13:50 2014, MaxMem=   131072000 cpu:         9.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:13:50 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 17:13:50 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:13:54 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.79396458D-02 1.26801314D-02-1.00893995D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000007281   -0.000002266    0.000001510
      2        6           0.000003105   -0.000002701   -0.000004978
      3        6           0.000993021    0.000183313   -0.002219571
      4        6          -0.002611502   -0.000403230    0.004143233
      5        6           0.000000404   -0.000005283    0.000003832
      6        1           0.000001718    0.000000343   -0.000004348
      7        1           0.000000912    0.000000317   -0.000003456
      8        1          -0.000003480    0.000000418    0.000006484
      9        6           0.003776607    0.000467708   -0.003487996
     10        6          -0.002160573   -0.000242948    0.001560006
     11        1           0.000003205   -0.000001674   -0.000002703
     12        1          -0.000002401   -0.000000732    0.000003284
     13        1          -0.000000267   -0.000000885   -0.000001121
     14        6           0.000002417    0.000000423    0.000001450
     15        1          -0.000000722    0.000000364    0.000002680
     16        6           0.000001681   -0.000000001   -0.000002206
     17        1           0.000002762    0.000000027   -0.000004146
     18        1           0.000001717   -0.000000074   -0.000001214
     19        6           0.000001872    0.000007310    0.000003967
     20        1          -0.000003196   -0.000000427    0.000005294
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004143233 RMS     0.001032020
 Leave Link  716 at Mon Sep  1 17:13:54 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002491887 RMS     0.000391610
 Search for a local minimum.
 Step number   7 out of a maximum of  100 on scan point     6 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10021D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
                                                      7
 DE= -6.33D-09 DEPred=-8.90D-09 R= 7.11D-01
 Trust test= 7.11D-01 RLast= 1.91D-03 DXMaxT set to 1.89D+00
 ITU=  0  0  0  1  1  1  0
     Eigenvalues ---    0.00238   0.01485   0.01644   0.01813   0.01923
     Eigenvalues ---    0.01952   0.01969   0.01983   0.02122   0.02304
     Eigenvalues ---    0.02369   0.02780   0.02863   0.03445   0.04116
     Eigenvalues ---    0.04376   0.13799   0.13924   0.14774   0.15666
     Eigenvalues ---    0.15993   0.16001   0.16008   0.16032   0.16100
     Eigenvalues ---    0.16178   0.18635   0.19386   0.21979   0.22580
     Eigenvalues ---    0.22961   0.24059   0.25169   0.32469   0.33195
     Eigenvalues ---    0.33642   0.33840   0.33895   0.33952   0.34100
     Eigenvalues ---    0.34115   0.34137   0.34194   0.34255   0.35548
     Eigenvalues ---    0.36699   0.40381   0.40712   0.43265   0.46177
     Eigenvalues ---    0.47137   0.56413   0.629981000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-4.36638830D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.36D-06 SmlDif=  1.00D-05
 RMS Error=  0.1265650103D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.00754    0.02805   -0.06296    0.02577    0.00159
 Iteration  1 RMS(Cart)=  0.00004308 RMS(Int)=  0.00000019
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000019
 Iteration  1 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000023
 ITry= 1 IFail=0 DXMaxC= 1.98D-04 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68719   0.00000   0.00000   0.00000   0.00000   2.68719
    R2        2.83055   0.00000   0.00000   0.00000   0.00000   2.83054
    R3        2.68597   0.00001   0.00000   0.00001   0.00001   2.68598
    R4        2.64982   0.00000   0.00000   0.00000   0.00000   2.64982
    R5        2.07427   0.00000   0.00000   0.00000   0.00000   2.07427
    R6        2.68577   0.00000   0.00000   0.00000   0.00000   2.68577
    R7        2.07498   0.00000   0.00000   0.00000   0.00000   2.07498
    R8        2.68362   0.00000   0.00000   0.00001   0.00001   2.68362
    R9        2.83608   0.00000   0.00000   0.00000   0.00000   2.83608
   R10        2.07598   0.00000   0.00000   0.00000   0.00000   2.07598
   R11        2.65184   0.00000   0.00000  -0.00001  -0.00001   2.65183
   R12        2.53827   0.00000   0.00000   0.00000   0.00000   2.53827
   R13        2.08010   0.00000   0.00000   0.00000   0.00000   2.08010
   R14        2.07200   0.00000   0.00000   0.00000   0.00000   2.07200
   R15        2.07189   0.00000   0.00000   0.00000   0.00000   2.07189
   R16        2.07952   0.00000   0.00000   0.00000   0.00000   2.07952
   R17        2.54011   0.00000   0.00000   0.00000   0.00000   2.54011
   R18        2.07106   0.00000   0.00000   0.00000   0.00000   2.07106
   R19        2.07154   0.00000   0.00000   0.00000   0.00000   2.07154
   R20        2.07611   0.00000   0.00000   0.00000   0.00000   2.07611
    A1        2.14651   0.00000   0.00000   0.00001   0.00000   2.14651
    A2        2.05681   0.00001   0.00000   0.00000   0.00000   2.05681
    A3        2.07984   0.00000   0.00000  -0.00001   0.00000   2.07984
    A4        2.11215   0.00000   0.00000   0.00000   0.00000   2.11215
    A5        2.08879   0.00000   0.00000   0.00001   0.00001   2.08879
    A6        2.08222   0.00000   0.00000  -0.00001   0.00000   2.08222
    A7        2.11269  -0.00001   0.00000   0.00000   0.00001   2.11270
    A8        2.08670   0.00001   0.00000   0.00000   0.00000   2.08670
    A9        2.08378   0.00000   0.00000   0.00000  -0.00001   2.08377
   A10        2.05967   0.00003   0.00000   0.00000   0.00000   2.05967
   A11        2.13167   0.00000   0.00001   0.00000   0.00000   2.13167
   A12        2.09118   0.00000   0.00000   0.00001   0.00000   2.09118
   A13        2.08221   0.00001   0.00000   0.00000   0.00000   2.08221
   A14        2.11020  -0.00001   0.00000   0.00000   0.00000   2.11020
   A15        2.09074   0.00001   0.00000   0.00000   0.00000   2.09074
   A16        2.18857   0.00003   0.00000   0.00000   0.00000   2.18858
   A17        2.00891  -0.00003   0.00000  -0.00001  -0.00001   2.00890
   A18        2.08316   0.00009   0.00000   0.00001   0.00001   2.08317
   A19        2.13335   0.00000   0.00000  -0.00001  -0.00002   2.13333
   A20        2.12034   0.00000   0.00000   0.00001   0.00001   2.12035
   A21        2.02948   0.00000   0.00000   0.00001   0.00001   2.02949
   A22        1.99687   0.00000   0.00000   0.00000   0.00000   1.99687
   A23        2.21014   0.00000   0.00000  -0.00001   0.00000   2.21014
   A24        2.07617   0.00000   0.00000   0.00000   0.00000   2.07618
   A25        2.14088   0.00000   0.00000   0.00000   0.00000   2.14087
   A26        2.11565   0.00000   0.00000   0.00000   0.00000   2.11565
   A27        2.02666   0.00000   0.00000   0.00000   0.00000   2.02666
   A28        2.11448   0.00000   0.00000   0.00000   0.00000   2.11448
   A29        2.07904   0.00000   0.00000  -0.00001  -0.00001   2.07903
   A30        2.08966   0.00000   0.00000   0.00001   0.00000   2.08966
    D1        3.14146   0.00001   0.00000  -0.00001  -0.00001   3.14145
    D2        0.00785  -0.00005   0.00002   0.00000   0.00002   0.00787
    D3        0.00746  -0.00007  -0.00002  -0.00003  -0.00004   0.00742
    D4       -3.12615  -0.00013   0.00001  -0.00002  -0.00001  -3.12616
    D5       -3.13859  -0.00004  -0.00004  -0.00005  -0.00009  -3.13868
    D6        0.00357  -0.00004  -0.00005  -0.00005  -0.00009   0.00348
    D7       -0.00468   0.00004  -0.00003  -0.00003  -0.00006  -0.00474
    D8        3.13748   0.00004  -0.00003  -0.00003  -0.00006   3.13741
    D9       -0.00254   0.00007   0.00001   0.00003   0.00004  -0.00250
   D10        3.13369   0.00012   0.00001   0.00000   0.00001   3.13371
   D11       -3.13684   0.00000   0.00000   0.00001   0.00001  -3.13683
   D12       -0.00060   0.00005   0.00000  -0.00002  -0.00002  -0.00062
   D13        0.00668  -0.00017   0.00001   0.00001   0.00002   0.00670
   D14       -3.12943  -0.00012   0.00003   0.00002   0.00004  -3.12938
   D15        3.14032  -0.00011  -0.00001   0.00000  -0.00001   3.14031
   D16        0.00422  -0.00006   0.00000   0.00001   0.00001   0.00423
   D17       -0.02518   0.00040   0.00000   0.00001   0.00001  -0.02518
   D18       -3.12752  -0.00047   0.00001   0.00001   0.00002  -3.12750
   D19        3.11093   0.00034  -0.00002   0.00000  -0.00002   3.11091
   D20        0.00860  -0.00052   0.00000   0.00000   0.00000   0.00859
   D21       -3.11999  -0.00034   0.00000   0.00001   0.00001  -3.11998
   D22        0.03007  -0.00040   0.00000  -0.00001  -0.00001   0.03006
   D23       -0.01671   0.00051  -0.00002   0.00002   0.00000  -0.01671
   D24        3.13334   0.00045  -0.00002   0.00000  -0.00002   3.13332
   D25       -0.52360   0.00249   0.00000   0.00000   0.00000  -0.52360
   D26        2.69553   0.00116   0.00001  -0.00001   0.00000   2.69553
   D27        2.65794   0.00161   0.00002   0.00000   0.00001   2.65796
   D28       -0.40612   0.00028   0.00003  -0.00002   0.00001  -0.40610
   D29       -0.01661   0.00017   0.00000  -0.00001  -0.00001  -0.01662
   D30        3.13038   0.00011   0.00000   0.00002   0.00001   3.13039
   D31        3.13349   0.00011   0.00000  -0.00003  -0.00004   3.13345
   D32       -0.00271   0.00006  -0.00001   0.00000  -0.00001  -0.00272
   D33        0.03724  -0.00069   0.00000  -0.00001   0.00000   0.03724
   D34       -3.11164  -0.00069   0.00001  -0.00001   0.00000  -3.11164
   D35        3.09828   0.00069  -0.00001   0.00001   0.00000   3.09827
   D36       -0.05060   0.00069  -0.00001   0.00000   0.00000  -0.05061
   D37       -0.00065   0.00000   0.00000   0.00000   0.00000  -0.00065
   D38        3.14122   0.00000   0.00000   0.00000   0.00001   3.14122
   D39        3.14154   0.00000   0.00000   0.00000  -0.00001   3.14153
   D40        0.00021   0.00000   0.00000   0.00000   0.00000   0.00022
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000198     0.001800     YES
 RMS     Displacement     0.000043     0.001200     YES
 Predicted change in Energy=-4.943783D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.422          -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4979         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4214         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4022         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0977         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4212         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.098          -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4201         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.5008         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.0986         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4033         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3432         -DE/DX =    0.0                 !
 ! R13   R(9,12)                 1.1007         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.0965         -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0964         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1004         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3442         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0986         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9859         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8464         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1663         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              121.0175         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.6787         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3023         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.0485         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.5592         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.3916         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.0106         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              122.1357         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              119.8157         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.302          -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.9055         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7908         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             125.396          -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             115.102          -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            119.3562         -DE/DX =    0.0001              !
 ! A19   A(9,10,11)            122.2317         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.4865         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.2806         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4123         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6317         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.956          -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6631         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2175         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1193         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1507         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1201         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.7285         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           179.9925         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.4496         -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)             0.4276         -DE/DX =   -0.0001              !
 ! D4    D(19,1,2,6)          -179.1153         -DE/DX =   -0.0001              !
 ! D5    D(2,1,14,15)         -179.8278         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)            0.2047         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)          -0.2684         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)         179.7641         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)            -0.1455         -DE/DX =    0.0001              !
 ! D10   D(2,1,19,20)          179.5474         -DE/DX =    0.0001              !
 ! D11   D(14,1,19,5)         -179.7275         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.0346         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)              0.3826         -DE/DX =   -0.0002              !
 ! D14   D(1,2,3,7)           -179.303          -DE/DX =   -0.0001              !
 ! D15   D(6,2,3,4)            179.9272         -DE/DX =   -0.0001              !
 ! D16   D(6,2,3,7)              0.2416         -DE/DX =   -0.0001              !
 ! D17   D(2,3,4,5)             -1.4429         -DE/DX =    0.0004              !
 ! D18   D(2,3,4,9)           -179.1935         -DE/DX =   -0.0005              !
 ! D19   D(7,3,4,5)            178.2433         -DE/DX =    0.0003              !
 ! D20   D(7,3,4,9)              0.4927         -DE/DX =   -0.0005              !
 ! D21   D(3,4,5,8)           -178.7623         -DE/DX =   -0.0003              !
 ! D22   D(3,4,5,19)             1.7226         -DE/DX =   -0.0004              !
 ! D23   D(9,4,5,8)             -0.9577         -DE/DX =    0.0005              !
 ! D24   D(9,4,5,19)           179.5273         -DE/DX =    0.0004              !
 ! D25   D(3,4,9,10)           -29.9999         -DE/DX =    0.0025              !
 ! D26   D(3,4,9,12)           154.4424         -DE/DX =    0.0012              !
 ! D27   D(5,4,9,10)           152.289          -DE/DX =    0.0016              !
 ! D28   D(5,4,9,12)           -23.2687         -DE/DX =    0.0003              !
 ! D29   D(4,5,19,1)            -0.9515         -DE/DX =    0.0002              !
 ! D30   D(4,5,19,20)          179.3574         -DE/DX =    0.0001              !
 ! D31   D(8,5,19,1)           179.5358         -DE/DX =    0.0001              !
 ! D32   D(8,5,19,20)           -0.1553         -DE/DX =    0.0001              !
 ! D33   D(4,9,10,11)            2.1339         -DE/DX =   -0.0007              !
 ! D34   D(4,9,10,13)         -178.2836         -DE/DX =   -0.0007              !
 ! D35   D(12,9,10,11)         177.5181         -DE/DX =    0.0007              !
 ! D36   D(12,9,10,13)          -2.8994         -DE/DX =    0.0007              !
 ! D37   D(1,14,16,17)          -0.037          -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         179.9784         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        179.9968         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0123         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02478099 RMS(Int)=  0.04690805
 Iteration  2 RMS(Cart)=  0.01096441 RMS(Int)=  0.04415175
 Iteration  3 RMS(Cart)=  0.00492587 RMS(Int)=  0.04316185
 Iteration  4 RMS(Cart)=  0.00222255 RMS(Int)=  0.04277055
 Iteration  5 RMS(Cart)=  0.00100383 RMS(Int)=  0.04260548
 Iteration  6 RMS(Cart)=  0.00045355 RMS(Int)=  0.04253331
 Iteration  7 RMS(Cart)=  0.00020496 RMS(Int)=  0.04250119
 Iteration  8 RMS(Cart)=  0.00009263 RMS(Int)=  0.04248678
 Iteration  9 RMS(Cart)=  0.00004186 RMS(Int)=  0.04248028
 Iteration 10 RMS(Cart)=  0.00001892 RMS(Int)=  0.04247735
 Iteration 11 RMS(Cart)=  0.00000855 RMS(Int)=  0.04247603
 Iteration 12 RMS(Cart)=  0.00000386 RMS(Int)=  0.04247543
 Iteration 13 RMS(Cart)=  0.00000175 RMS(Int)=  0.04247516
 Iteration 14 RMS(Cart)=  0.00000079 RMS(Int)=  0.04247504
 Iteration  1 RMS(Cart)=  0.02436963 RMS(Int)=  0.03035489
 Iteration  2 RMS(Cart)=  0.02426328 RMS(Int)=  0.02829382
 Iteration  3 RMS(Cart)=  0.02186123 RMS(Int)=  0.03213846
 Iteration  4 RMS(Cart)=  0.01204694 RMS(Int)=  0.03604522
 Iteration  5 RMS(Cart)=  0.00662641 RMS(Int)=  0.03856922
 Iteration  6 RMS(Cart)=  0.00363867 RMS(Int)=  0.04004475
 Iteration  7 RMS(Cart)=  0.00199577 RMS(Int)=  0.04087770
 Iteration  8 RMS(Cart)=  0.00109392 RMS(Int)=  0.04134086
 Iteration  9 RMS(Cart)=  0.00059936 RMS(Int)=  0.04159653
 Iteration 10 RMS(Cart)=  0.00032831 RMS(Int)=  0.04173714
 Iteration 11 RMS(Cart)=  0.00017982 RMS(Int)=  0.04181432
 Iteration 12 RMS(Cart)=  0.00009848 RMS(Int)=  0.04185664
 Iteration 13 RMS(Cart)=  0.00005393 RMS(Int)=  0.04187983
 Iteration 14 RMS(Cart)=  0.00002954 RMS(Int)=  0.04189253
 Iteration 15 RMS(Cart)=  0.00001618 RMS(Int)=  0.04189949
 Iteration 16 RMS(Cart)=  0.00000886 RMS(Int)=  0.04190330
 Iteration 17 RMS(Cart)=  0.00000485 RMS(Int)=  0.04190539
 Iteration 18 RMS(Cart)=  0.00000266 RMS(Int)=  0.04190654
 Iteration 19 RMS(Cart)=  0.00000145 RMS(Int)=  0.04190716
 Iteration 20 RMS(Cart)=  0.00000080 RMS(Int)=  0.04190750
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:13:54 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        0.344371   -1.408985    0.154192
      2          6           0       -0.774682   -0.747886   -0.421220
      3          6           0       -0.875391    0.650694   -0.404507
      4          6           0        0.119195    1.454643    0.218355
      5          6           0        1.255107    0.794291    0.759631
      6          1           0       -1.572782   -1.338079   -0.890140
      7          1           0       -1.745913    1.135252   -0.867053
      8          1           0        2.061448    1.393056    1.204777
      9          6           0        0.086452    2.954586    0.156248
     10          6           0       -0.857099    3.679391   -0.475200
     11          1           0       -1.642669    3.216580   -1.090607
     12          1           0        0.784387    3.472050    0.833536
     13          1           0       -0.885618    4.772541   -0.395677
     14          6           0        0.498674   -2.898917    0.159435
     15          1           0        1.422124   -3.258986    0.637926
     16          6           0       -0.362054   -3.796059   -0.351662
     17          1           0       -1.298805   -3.505086   -0.840905
     18          1           0       -0.159016   -4.872063   -0.298871
     19          6           0        1.359581   -0.604949    0.737909
     20          1           0        2.242691   -1.092077    1.173831
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421419   0.000000
     3  C    2.458097   1.402301   0.000000
     4  C    2.873184   2.461546   1.422496   0.000000
     5  C    2.459760   2.809406   2.432048   1.421035   0.000000
     6  H    2.184292   1.097805   2.162732   3.448310   3.907134
     7  H    3.447516   2.165240   1.098432   2.181455   3.430520
     8  H    3.450147   3.907830   3.430149   2.179259   1.098573
     9  C    4.371187   3.844909   2.558810   1.501585   2.529170
    10  C    5.266045   4.428373   3.029577   2.526593   3.782859
    11  H    5.185914   4.113207   2.764637   2.814599   4.205707
    12  H    4.947688   4.670436   3.499666   2.211528   2.719822
    13  H    6.326649   5.521601   4.121869   3.520672   4.663037
    14  C    1.497910   2.566229   3.847834   4.370465   3.817356
    15  H    2.195007   3.500482   4.653047   4.908357   4.058541
    16  C    2.540285   3.076761   4.476597   5.303432   4.992143
    17  H    2.843217   2.837779   4.200027   5.266086   5.250601
    18  H    3.528679   4.171672   5.570027   6.353907   5.935296
    19  C    1.420511   2.432919   2.806574   2.459759   1.403302
    20  H    2.178006   3.430335   3.905232   3.450790   2.169163
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.479491   0.000000
     8  H    5.005537   4.342227   0.000000
     9  C    4.719635   2.777531   2.727343   0.000000
    10  C    5.085212   2.723266   4.070328   1.346981   0.000000
    11  H    4.559604   2.095844   4.723824   2.147824   1.100018
    12  H    5.627135   3.841229   2.467979   1.101636   2.109563
    13  H    6.168984   3.767250   4.761047   2.134128   1.096410
    14  C    2.797991   4.729310   4.685727   5.868001   6.746482
    15  H    3.872252   5.622344   4.729857   6.373736   7.387488
    16  C    2.792398   5.147672   5.934878   6.784566   7.492842
    17  H    2.184813   4.661901   6.282349   6.681363   7.207326
    18  H    3.851932   6.239304   6.814920   7.843713   8.581712
    19  C    3.433188   3.904907   2.168549   3.824850   4.974020
    20  H    4.344920   5.003515   2.491926   4.696842   5.924096
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.107763   0.000000
    13  H    1.864690   2.447684   0.000000
    14  C    6.599035   6.412898   7.815094   0.000000
    15  H    7.369786   6.764009   8.420180   1.100620   0.000000
    16  C    7.166807   7.452813   8.584694   1.344223   2.109745
    17  H    6.735086   7.471537   8.299883   2.144540   3.106600
    18  H    8.261611   8.473286   9.672421   2.129767   2.445325
    19  C    5.192404   4.118484   5.936610   2.517555   2.656656
    20  H    6.228019   4.803510   6.829599   2.708369   2.378238
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096142   0.000000
    18  H    1.096265   1.860524   0.000000
    19  C    3.786077   4.239159   4.646431   0.000000
    20  H    4.052572   4.735395   4.714376   1.098728   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.16D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.431828    0.216369   -0.001355
      2          6           0        0.690479   -0.995755    0.038470
      3          6           0       -0.711582   -0.985293    0.062202
      4          6           0       -1.440058    0.236344    0.082636
      5          6           0       -0.698497    1.446042    0.004809
      6          1           0        1.220443   -1.957128    0.047232
      7          1           0       -1.258738   -1.937562    0.081117
      8          1           0       -1.236591    2.403215   -0.028909
      9          6           0       -2.938996    0.272649    0.001231
     10          6           0       -3.732000   -0.811733   -0.096832
     11          1           0       -3.329176   -1.827289   -0.224970
     12          1           0       -3.402058    1.246854    0.225063
     13          1           0       -4.823935   -0.727001   -0.045718
     14          6           0        2.928902    0.257358   -0.030099
     15          1           0        3.355675    1.271258   -0.065223
     16          6           0        3.760413   -0.798754   -0.017682
     17          1           0        3.401567   -1.833920    0.016779
     18          1           0        4.848289   -0.665532   -0.041636
     19          6           0        0.704453    1.436292   -0.025119
     20          1           0        1.254879    2.385983   -0.073302
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1290821      0.7057087      0.6032849
 Leave Link  202 at Mon Sep  1 17:13:54 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.2662071532 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=   20 SFac= 1.00D+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 17:13:54 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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:13:54 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:13:54 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.003171    0.000223    0.001283 Ang=   0.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.203892204489    
 Leave Link  401 at Mon Sep  1 17:13:55 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.251913775423    
 DIIS: error= 1.92D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.251913775423     IErMin= 1 ErrMin= 1.92D-02
 ErrMax= 1.92D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-02 BMatP= 1.61D-02
 IDIUse=3 WtCom= 8.08D-01 WtEn= 1.92D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.56D-03 MaxDP=1.28D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.252363604815     Delta-E=       -0.000449829392 Rises=F Damp=F
 DIIS: error= 1.98D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.252363604815     IErMin= 1 ErrMin= 1.92D-02
 ErrMax= 1.98D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-02 BMatP= 1.61D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.481D+00 0.519D+00
 Coeff:      0.481D+00 0.519D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.41D-03 MaxDP=7.67D-02 DE=-4.50D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.299005277667     Delta-E=       -0.046641672852 Rises=F Damp=F
 DIIS: error= 5.83D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299005277667     IErMin= 3 ErrMin= 5.83D-03
 ErrMax= 5.83D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-03 BMatP= 1.61D-02
 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.83D-02
 Coeff-Com:  0.182D-01 0.245D+00 0.737D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.172D-01 0.230D+00 0.752D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.20D-03 MaxDP=3.96D-02 DE=-4.66D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.303357438171     Delta-E=       -0.004352160503 Rises=F Damp=F
 DIIS: error= 6.21D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.303357438171     IErMin= 3 ErrMin= 5.83D-03
 ErrMax= 6.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-03 BMatP= 5.04D-03
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.21D-02
 Coeff-Com: -0.178D-01 0.124D+00 0.477D+00 0.417D+00
 Coeff-En:   0.000D+00 0.000D+00 0.221D+00 0.779D+00
 Coeff:     -0.167D-01 0.116D+00 0.461D+00 0.440D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.04D-03 MaxDP=2.60D-02 DE=-4.35D-03 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.305675428947     Delta-E=       -0.002317990776 Rises=F Damp=F
 DIIS: error= 1.37D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.305675428947     IErMin= 5 ErrMin= 1.37D-03
 ErrMax= 1.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-05 BMatP= 1.90D-03
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02
 Coeff-Com: -0.494D-02 0.874D-02 0.641D-01 0.196D+00 0.736D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.487D-02 0.862D-02 0.632D-01 0.194D+00 0.739D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.14D-04 MaxDP=5.14D-03 DE=-2.32D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.305771478617     Delta-E=       -0.000096049670 Rises=F Damp=F
 DIIS: error= 3.22D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.305771478617     IErMin= 6 ErrMin= 3.22D-04
 ErrMax= 3.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-06 BMatP= 8.04D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03
 Coeff-Com: -0.192D-02-0.455D-03 0.153D-01 0.926D-01 0.423D+00 0.472D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.192D-02-0.454D-03 0.152D-01 0.923D-01 0.422D+00 0.473D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.83D-05 MaxDP=9.72D-04 DE=-9.60D-05 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.305780326474     Delta-E=       -0.000008847857 Rises=F Damp=F
 DIIS: error= 3.17D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.305780326474     IErMin= 7 ErrMin= 3.17D-05
 ErrMax= 3.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 7.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.750D-03-0.297D-03 0.543D-02 0.360D-01 0.164D+00 0.200D+00
 Coeff-Com:  0.595D+00
 Coeff:     -0.750D-03-0.297D-03 0.543D-02 0.360D-01 0.164D+00 0.200D+00
 Coeff:      0.595D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.16D-06 MaxDP=1.37D-04 DE=-8.85D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   8  Pass 1  IDiag  1:
 E= -382.305745107266     Delta-E=        0.000035219209 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.305745107266     IErMin= 1 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.58D-08
 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=8.16D-06 MaxDP=1.37D-04 DE= 3.52D-05 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.305745073524     Delta-E=        0.000000033742 Rises=F Damp=F
 DIIS: error= 2.55D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.305745107266     IErMin= 1 ErrMin= 1.50D-05
 ErrMax= 2.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 1.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.623D+00 0.377D+00
 Coeff:      0.623D+00 0.377D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.72D-06 MaxDP=9.62D-05 DE= 3.37D-08 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.305745130674     Delta-E=       -0.000000057150 Rises=F Damp=F
 DIIS: error= 3.05D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.305745130674     IErMin= 3 ErrMin= 3.05D-06
 ErrMax= 3.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 1.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D+00 0.125D+00 0.717D+00
 Coeff:      0.158D+00 0.125D+00 0.717D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.52D-07 MaxDP=1.37D-05 DE=-5.72D-08 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.305745130810     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 2.04D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.305745130810     IErMin= 4 ErrMin= 2.04D-06
 ErrMax= 2.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 3.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-01 0.104D-01 0.480D+00 0.524D+00
 Coeff:     -0.149D-01 0.104D-01 0.480D+00 0.524D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.46D-07 MaxDP=6.64D-06 DE=-1.36D-10 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.305745131102     Delta-E=       -0.000000000292 Rises=F Damp=F
 DIIS: error= 2.48D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.305745131102     IErMin= 5 ErrMin= 2.48D-07
 ErrMax= 2.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-12 BMatP= 2.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-01 0.183D-02 0.237D+00 0.284D+00 0.490D+00
 Coeff:     -0.124D-01 0.183D-02 0.237D+00 0.284D+00 0.490D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.80D-08 MaxDP=9.46D-07 DE=-2.92D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.305745131107     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 4.70D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.305745131107     IErMin= 6 ErrMin= 4.70D-08
 ErrMax= 4.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 5.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-02-0.389D-03 0.331D-01 0.443D-01 0.148D+00 0.777D+00
 Coeff:     -0.249D-02-0.389D-03 0.331D-01 0.443D-01 0.148D+00 0.777D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.48D-07 DE=-5.34D-12 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.305745131104     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.19D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.305745131107     IErMin= 7 ErrMin= 2.19D-08
 ErrMax= 2.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-14 BMatP= 1.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-03-0.433D-03-0.115D-01-0.118D-01 0.148D-01 0.380D+00
 Coeff-Com:  0.629D+00
 Coeff:      0.221D-03-0.433D-03-0.115D-01-0.118D-01 0.148D-01 0.380D+00
 Coeff:      0.629D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.37D-09 MaxDP=6.14D-08 DE= 2.73D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.305745131     A.U. after   14 cycles
            NFock= 14  Conv=0.44D-08     -V/T= 2.0172
 KE= 3.758453524537D+02 PE=-1.777166450231D+03 EE= 5.727491454933D+02
 Leave Link  502 at Mon Sep  1 17:14:08 2014, MaxMem=   131072000 cpu:        12.8
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:14:08 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 17:14:08 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:14:11 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-8.09033149D-03 1.15149963D-03 1.41402334D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000370132   -0.000709203    0.000141119
      2        6          -0.001135393    0.001320274   -0.000039880
      3        6          -0.002384532   -0.000976418    0.002906713
      4        6           0.009850099    0.000775170   -0.015401676
      5        6          -0.001303341    0.000511124    0.003844765
      6        1           0.000231286    0.000112826   -0.000275916
      7        1           0.000250694   -0.001389381    0.000440270
      8        1          -0.000084624    0.000071729    0.000299702
      9        6          -0.015930318   -0.000216988    0.014627142
     10        6           0.001428311   -0.001113218   -0.001655068
     11        1           0.002880954    0.002126634    0.000979239
     12        1           0.004707112   -0.001143371   -0.005396746
     13        1           0.000871146    0.000089799   -0.001230850
     14        6           0.000151208    0.000126818   -0.000023868
     15        1          -0.000128951    0.000066485   -0.000063409
     16        6          -0.000136751    0.000007637   -0.000011502
     17        1           0.000120366   -0.000033792    0.000087615
     18        1          -0.000012165    0.000025295   -0.000017731
     19        6           0.000254642    0.000250508    0.000921002
     20        1           0.000000125    0.000098073   -0.000130922
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015930318 RMS     0.003908004
 Leave Link  716 at Mon Sep  1 17:14:11 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Internal  Forces:  Max     0.006680686 RMS     0.001636697
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point     7 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15032D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00238   0.01517   0.01647   0.01813   0.01923
     Eigenvalues ---    0.01954   0.01967   0.01983   0.02122   0.02305
     Eigenvalues ---    0.02415   0.02782   0.02863   0.03446   0.04116
     Eigenvalues ---    0.04366   0.13733   0.13895   0.14678   0.15662
     Eigenvalues ---    0.15993   0.16002   0.16008   0.16033   0.16099
     Eigenvalues ---    0.16178   0.18618   0.19250   0.21979   0.22557
     Eigenvalues ---    0.22921   0.23998   0.25164   0.32474   0.33206
     Eigenvalues ---    0.33642   0.33840   0.33895   0.33952   0.34100
     Eigenvalues ---    0.34115   0.34138   0.34195   0.34254   0.35543
     Eigenvalues ---    0.36669   0.40366   0.40701   0.43264   0.46173
     Eigenvalues ---    0.47132   0.56413   0.630031000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.62169517D-03 EMin= 2.38362385D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.07162828 RMS(Int)=  0.00819752
 Iteration  2 RMS(Cart)=  0.01284228 RMS(Int)=  0.00097181
 Iteration  3 RMS(Cart)=  0.00020142 RMS(Int)=  0.00095904
 Iteration  4 RMS(Cart)=  0.00000016 RMS(Int)=  0.00095904
 Iteration  1 RMS(Cart)=  0.00003779 RMS(Int)=  0.00002563
 Iteration  2 RMS(Cart)=  0.00002077 RMS(Int)=  0.00002863
 Iteration  3 RMS(Cart)=  0.00001142 RMS(Int)=  0.00003236
 Iteration  4 RMS(Cart)=  0.00000628 RMS(Int)=  0.00003485
 Iteration  5 RMS(Cart)=  0.00000345 RMS(Int)=  0.00003632
 Iteration  6 RMS(Cart)=  0.00000190 RMS(Int)=  0.00003715
 Iteration  7 RMS(Cart)=  0.00000104 RMS(Int)=  0.00003762
 Iteration  8 RMS(Cart)=  0.00000057 RMS(Int)=  0.00003788
 ITry= 1 IFail=0 DXMaxC= 2.85D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68609   0.00088   0.00000   0.00301   0.00281   2.68891
    R2        2.83064  -0.00019   0.00000  -0.00123  -0.00123   2.82941
    R3        2.68438   0.00035   0.00000   0.00235   0.00216   2.68653
    R4        2.64997  -0.00099   0.00000  -0.00245  -0.00245   2.64751
    R5        2.07455  -0.00011   0.00000  -0.00046  -0.00046   2.07409
    R6        2.68813   0.00097   0.00000   0.00126   0.00145   2.68958
    R7        2.07574  -0.00100   0.00000  -0.00194  -0.00194   2.07380
    R8        2.68537   0.00023   0.00000   0.00315   0.00335   2.68872
    R9        2.83758  -0.00043   0.00000  -0.01134  -0.01134   2.82624
   R10        2.07600   0.00010   0.00000   0.00027   0.00027   2.07627
   R11        2.65186  -0.00031   0.00000  -0.00201  -0.00200   2.64985
   R12        2.54542  -0.00214   0.00000  -0.00283  -0.00283   2.54259
   R13        2.08179  -0.00087   0.00000  -0.00205  -0.00205   2.07974
   R14        2.07873  -0.00350   0.00000  -0.00953  -0.00953   2.06920
   R15        2.07191  -0.00002   0.00000  -0.00025  -0.00025   2.07166
   R16        2.07987  -0.00016   0.00000  -0.00055  -0.00055   2.07932
   R17        2.54021   0.00000   0.00000   0.00025   0.00025   2.54046
   R18        2.07141  -0.00015   0.00000  -0.00046  -0.00046   2.07095
   R19        2.07164  -0.00003   0.00000  -0.00009  -0.00009   2.07155
   R20        2.07630  -0.00010   0.00000  -0.00040  -0.00040   2.07589
    A1        2.14735  -0.00005   0.00000  -0.00022  -0.00011   2.14724
    A2        2.05527   0.00006   0.00000  -0.00001  -0.00027   2.05500
    A3        2.08053   0.00000   0.00000   0.00030   0.00041   2.08094
    A4        2.11248   0.00020   0.00000   0.00256   0.00251   2.11499
    A5        2.08889  -0.00005   0.00000  -0.00009  -0.00006   2.08882
    A6        2.08181  -0.00015   0.00000  -0.00247  -0.00245   2.07936
    A7        2.11610  -0.00024   0.00000  -0.00206  -0.00173   2.11437
    A8        2.08502  -0.00096   0.00000  -0.00804  -0.00823   2.07679
    A9        2.08195   0.00121   0.00000   0.01025   0.01006   2.09201
   A10        2.05223   0.00010   0.00000   0.00198   0.00066   2.05289
   A11        2.13080   0.00380   0.00000   0.02868   0.02654   2.15735
   A12        2.09137  -0.00349   0.00000  -0.01654  -0.01876   2.07261
   A13        2.08034  -0.00014   0.00000  -0.00198  -0.00217   2.07818
   A14        2.11410   0.00020   0.00000   0.00159   0.00196   2.11607
   A15        2.08873  -0.00006   0.00000   0.00038   0.00019   2.08892
   A16        2.17995   0.00668   0.00000   0.05105   0.04655   2.22649
   A17        2.01525  -0.00413   0.00000  -0.02125  -0.02577   1.98948
   A18        2.07060  -0.00139   0.00000   0.00077  -0.00371   2.06688
   A19        2.13663   0.00088   0.00000   0.01142   0.01138   2.14801
   A20        2.11848  -0.00040   0.00000  -0.00776  -0.00780   2.11069
   A21        2.02805  -0.00046   0.00000  -0.00356  -0.00360   2.02445
   A22        1.99694   0.00000   0.00000   0.00004   0.00004   1.99698
   A23        2.21000  -0.00003   0.00000  -0.00025  -0.00025   2.20975
   A24        2.07624   0.00003   0.00000   0.00021   0.00021   2.07645
   A25        2.14093  -0.00002   0.00000  -0.00025  -0.00025   2.14069
   A26        2.11550   0.00003   0.00000   0.00017   0.00017   2.11567
   A27        2.02675  -0.00001   0.00000   0.00008   0.00008   2.02683
   A28        2.11476  -0.00025   0.00000  -0.00171  -0.00175   2.11301
   A29        2.07889   0.00018   0.00000   0.00131   0.00133   2.08022
   A30        2.08952   0.00007   0.00000   0.00043   0.00044   2.08996
    D1       -3.13981   0.00000   0.00000  -0.00047  -0.00060  -3.14041
    D2       -0.00211   0.00005   0.00000  -0.00116  -0.00102  -0.00313
    D3       -0.00705   0.00029   0.00000   0.00794   0.00780   0.00075
    D4        3.13065   0.00034   0.00000   0.00725   0.00739   3.13803
    D5        3.13620   0.00012   0.00000   0.00171   0.00171   3.13790
    D6       -0.00483   0.00009   0.00000   0.00116   0.00116  -0.00368
    D7        0.00356  -0.00018   0.00000  -0.00681  -0.00681  -0.00325
    D8       -3.13747  -0.00021   0.00000  -0.00737  -0.00736   3.13835
    D9        0.01219  -0.00036   0.00000  -0.01188  -0.01201   0.00019
   D10       -3.12356  -0.00047   0.00000  -0.01774  -0.01760  -3.14116
   D11       -3.13788  -0.00008   0.00000  -0.00380  -0.00393   3.14137
   D12        0.00955  -0.00019   0.00000  -0.00967  -0.00953   0.00002
   D13       -0.02906   0.00065   0.00000   0.02228   0.02252  -0.00654
   D14        3.12929   0.00050   0.00000   0.01139   0.01197   3.14126
   D15        3.11641   0.00059   0.00000   0.02296   0.02292   3.13934
   D16       -0.00842   0.00045   0.00000   0.01207   0.01238   0.00395
   D17        0.05828  -0.00146   0.00000  -0.04719  -0.04729   0.01099
   D18        3.05745   0.00157   0.00000   0.06510   0.06653   3.12398
   D19       -3.10004  -0.00134   0.00000  -0.03650  -0.03682  -3.13687
   D20       -0.10087   0.00169   0.00000   0.07579   0.07700  -0.02388
   D21        3.09213   0.00150   0.00000   0.04674   0.04638   3.13851
   D22       -0.05308   0.00137   0.00000   0.04310   0.04301  -0.01006
   D23        0.08961  -0.00207   0.00000  -0.06671  -0.06552   0.02409
   D24       -3.05560  -0.00220   0.00000  -0.07036  -0.06889  -3.12448
   D25        0.00000  -0.00425   0.00000   0.00000   0.00001   0.00000
   D26        2.93868   0.00216   0.00000   0.17550   0.17483   3.11351
   D27        2.99606  -0.00086   0.00000   0.11631   0.11663   3.11269
   D28       -0.34844   0.00555   0.00000   0.29182   0.29145  -0.05700
   D29        0.01867  -0.00048   0.00000  -0.01430  -0.01402   0.00465
   D30       -3.12880  -0.00037   0.00000  -0.00840  -0.00839  -3.13719
   D31       -3.12655  -0.00061   0.00000  -0.01797  -0.01741   3.13922
   D32        0.00917  -0.00050   0.00000  -0.01207  -0.01179  -0.00262
   D33       -0.10748   0.00224   0.00000   0.08867   0.08922  -0.01826
   D34        3.02680   0.00451   0.00000   0.10573   0.10628   3.13308
   D35       -3.04026  -0.00410   0.00000  -0.08986  -0.09041  -3.13067
   D36        0.09402  -0.00184   0.00000  -0.07279  -0.07335   0.02067
   D37       -0.00065   0.00000   0.00000   0.00079   0.00079   0.00014
   D38        3.14122   0.00001   0.00000   0.00023   0.00023   3.14145
   D39        3.14153  -0.00003   0.00000   0.00021   0.00021  -3.14144
   D40        0.00022  -0.00002   0.00000  -0.00034  -0.00034  -0.00013
         Item               Value     Threshold  Converged?
 Maximum Force            0.006563     0.000450     NO 
 RMS     Force            0.001503     0.000300     NO 
 Maximum Displacement     0.285159     0.001800     NO 
 RMS     Displacement     0.077971     0.001200     NO 
 Predicted change in Energy=-2.782416D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:14:11 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        0.343637   -1.417498    0.149065
      2          6           0       -0.767236   -0.769094   -0.459377
      3          6           0       -0.876609    0.627609   -0.467538
      4          6           0        0.115979    1.447260    0.139604
      5          6           0        1.229202    0.797981    0.742559
      6          1           0       -1.552981   -1.369484   -0.935586
      7          1           0       -1.748555    1.090053   -0.947286
      8          1           0        2.011062    1.407965    1.215619
      9          6           0        0.065807    2.941993    0.144229
     10          6           0       -0.878506    3.732795   -0.397277
     11          1           0       -1.745795    3.342307   -0.939767
     12          1           0        0.900438    3.416038    0.682637
     13          1           0       -0.810236    4.824379   -0.322418
     14          6           0        0.502974   -2.905921    0.180460
     15          1           0        1.416847   -3.255042    0.684123
     16          6           0       -0.343883   -3.813924   -0.334954
     17          1           0       -1.270433   -3.533587   -0.848674
     18          1           0       -0.138722   -4.888258   -0.261394
     19          6           0        1.339455   -0.599901    0.749881
     20          1           0        2.207555   -1.075670    1.226094
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422908   0.000000
     3  C    2.460012   1.401003   0.000000
     4  C    2.873805   2.459893   1.423264   0.000000
     5  C    2.458619   2.808227   2.434707   1.422808   0.000000
     6  H    2.185391   1.097560   2.159844   3.446085   3.905716
     7  H    3.444861   2.158118   1.097407   2.187559   3.436265
     8  H    3.449794   3.906934   3.432290   2.179608   1.098713
     9  C    4.368338   3.851035   2.572699   1.495582   2.511628
    10  C    5.321432   4.503693   3.105982   2.549689   3.788772
    11  H    5.311028   4.253466   2.889303   2.867481   4.260800
    12  H    4.894669   4.647651   3.500876   2.187772   2.639299
    13  H    6.365120   5.595315   4.199803   3.532177   4.637388
    14  C    1.497257   2.566876   3.848244   4.370540   3.816052
    15  H    2.194228   3.501106   4.654164   4.909216   4.057785
    16  C    2.539648   3.076637   4.475331   5.302521   4.990520
    17  H    2.842277   2.836755   4.197132   5.263808   5.248112
    18  H    3.528076   4.171538   5.568820   6.353303   5.934008
    19  C    1.421653   2.434969   2.810663   2.461747   1.402242
    20  H    2.179685   3.432809   3.909171   3.452583   2.168306
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.467328   0.000000
     8  H    5.004428   4.349016   0.000000
     9  C    4.730255   2.813005   2.699099   0.000000
    10  C    5.174741   2.836121   4.044239   1.345482   0.000000
    11  H    4.715736   2.252268   4.743557   2.148767   1.094973
    12  H    5.615970   3.883814   2.355825   1.100549   2.105039
    13  H    6.268300   3.900781   4.690113   2.128048   1.096276
    14  C    2.798776   4.723241   4.685669   5.864344   6.805499
    15  H    3.872811   5.617928   4.730667   6.365536   7.434241
    16  C    2.792483   5.137805   5.934489   6.785269   7.565888
    17  H    2.184201   4.649342   6.280800   6.686145   7.290931
    18  H    3.851809   6.229142   6.815098   7.843417   8.653802
    19  C    3.435002   3.907956   2.167831   3.812349   5.000757
    20  H    4.347507   5.006470   2.491418   4.679651   5.939734
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.104863   0.000000
    13  H    1.858206   2.433098   0.000000
    14  C    6.734406   6.354315   7.857159   0.000000
    15  H    7.494287   6.691038   8.440976   1.100330   0.000000
    16  C    7.317294   7.406494   8.650891   1.344353   2.109748
    17  H    6.892908   7.440086   8.387153   2.144307   3.106208
    18  H    8.413386   8.422135   9.736014   2.129945   2.445647
    19  C    5.283434   4.040423   5.932437   2.518268   2.657083
    20  H    6.311771   4.709495   6.805552   2.710861   2.380885
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095898   0.000000
    18  H    1.096219   1.860322   0.000000
    19  C    3.786877   4.239506   4.647331   0.000000
    20  H    4.055211   4.737343   4.717358   1.098514   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.86D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.438631    0.216036   -0.001196
      2          6           0        0.707111   -1.004398    0.008056
      3          6           0       -0.693869   -1.010296    0.013262
      4          6           0       -1.435091    0.204715    0.017443
      5          6           0       -0.702565    1.424371    0.002293
      6          1           0        1.245574   -1.960795    0.007093
      7          1           0       -1.221692   -1.972408    0.020058
      8          1           0       -1.250901    2.376473    0.002183
      9          6           0       -2.929455    0.262806    0.001131
     10          6           0       -3.790442   -0.770928   -0.019305
     11          1           0       -3.467700   -1.816983   -0.043229
     12          1           0       -3.337930    1.284172    0.035316
     13          1           0       -4.873648   -0.602167   -0.021818
     14          6           0        2.934876    0.270610   -0.008493
     15          1           0        3.352886    1.288394   -0.019002
     16          6           0        3.775426   -0.778550   -0.003482
     17          1           0        3.425028   -1.816870    0.006752
     18          1           0        4.862301   -0.635865   -0.009782
     19          6           0        0.699649    1.430530   -0.004043
     20          1           0        1.240458    2.386670   -0.011570
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1966572      0.6986155      0.5989386
 Leave Link  202 at Mon Sep  1 17:14:11 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.7534049311 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=   20 SFac= 1.00D+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 17:14:11 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.82D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:14:12 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:14:12 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000490   -0.000144    0.000176 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.206495187719    
 Leave Link  401 at Mon Sep  1 17:14:13 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.298488277774    
 DIIS: error= 6.00D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.298488277774     IErMin= 1 ErrMin= 6.00D-03
 ErrMax= 6.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-03 BMatP= 3.03D-03
 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.00D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.504 Goal=   None    Shift=    0.000
 GapD=    0.504 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.59D-03 MaxDP=4.63D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.308044826523     Delta-E=       -0.009556548749 Rises=F Damp=F
 DIIS: error= 8.37D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308044826523     IErMin= 2 ErrMin= 8.37D-04
 ErrMax= 8.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-05 BMatP= 3.03D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.37D-03
 Coeff-Com: -0.105D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.104D+00 0.110D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.35D-04 MaxDP=6.08D-03 DE=-9.56D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.308180065588     Delta-E=       -0.000135239065 Rises=F Damp=F
 DIIS: error= 2.60D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308180065588     IErMin= 3 ErrMin= 2.60D-04
 ErrMax= 2.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 3.71D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03
 Coeff-Com: -0.381D-01 0.377D+00 0.661D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.380D-01 0.376D+00 0.662D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=8.05D-05 MaxDP=1.95D-03 DE=-1.35D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.308182334088     Delta-E=       -0.000002268501 Rises=F Damp=F
 DIIS: error= 1.96D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308182334088     IErMin= 4 ErrMin= 1.96D-04
 ErrMax= 1.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 3.90D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
 Coeff-Com: -0.219D-02 0.663D-02 0.443D+00 0.553D+00
 Coeff-En:   0.000D+00 0.000D+00 0.393D+00 0.607D+00
 Coeff:     -0.219D-02 0.661D-02 0.443D+00 0.553D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.75D-05 MaxDP=1.04D-03 DE=-2.27D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.308185741102     Delta-E=       -0.000003407014 Rises=F Damp=F
 DIIS: error= 2.90D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308185741102     IErMin= 5 ErrMin= 2.90D-05
 ErrMax= 2.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-08 BMatP= 2.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.692D-03-0.128D-01 0.150D+00 0.224D+00 0.638D+00
 Coeff:      0.692D-03-0.128D-01 0.150D+00 0.224D+00 0.638D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=7.17D-06 MaxDP=1.57D-04 DE=-3.41D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.308132322315     Delta-E=        0.000053418787 Rises=F Damp=F
 DIIS: error= 1.69D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308132322315     IErMin= 1 ErrMin= 1.69D-05
 ErrMax= 1.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=7.17D-06 MaxDP=1.57D-04 DE= 5.34D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308132266863     Delta-E=        0.000000055452 Rises=F Damp=F
 DIIS: error= 3.23D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.308132322315     IErMin= 1 ErrMin= 1.69D-05
 ErrMax= 3.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 2.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.635D+00 0.365D+00
 Coeff:      0.635D+00 0.365D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=5.60D-06 MaxDP=1.17D-04 DE= 5.55D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308132352717     Delta-E=       -0.000000085854 Rises=F Damp=F
 DIIS: error= 2.46D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308132352717     IErMin= 3 ErrMin= 2.46D-06
 ErrMax= 2.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 2.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D+00 0.113D+00 0.738D+00
 Coeff:      0.149D+00 0.113D+00 0.738D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=7.00D-07 MaxDP=1.82D-05 DE=-8.59D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308132352885     Delta-E=       -0.000000000168 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308132352885     IErMin= 4 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 3.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.776D-02 0.137D-01 0.482D+00 0.512D+00
 Coeff:     -0.776D-02 0.137D-01 0.482D+00 0.512D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.52D-07 MaxDP=8.13D-06 DE=-1.68D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.308132353192     Delta-E=       -0.000000000307 Rises=F Damp=F
 DIIS: error= 2.29D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308132353192     IErMin= 5 ErrMin= 2.29D-07
 ErrMax= 2.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-12 BMatP= 2.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.870D-02 0.314D-02 0.218D+00 0.251D+00 0.536D+00
 Coeff:     -0.870D-02 0.314D-02 0.218D+00 0.251D+00 0.536D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=5.48D-08 MaxDP=8.86D-07 DE=-3.07D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.308132353196     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 5.63D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308132353196     IErMin= 6 ErrMin= 5.63D-08
 ErrMax= 5.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 4.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-02 0.107D-03 0.472D-01 0.584D-01 0.237D+00 0.661D+00
 Coeff:     -0.293D-02 0.107D-03 0.472D-01 0.584D-01 0.237D+00 0.661D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.43D-08 MaxDP=2.69D-07 DE=-4.21D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.308132353194     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.64D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.308132353196     IErMin= 7 ErrMin= 1.64D-08
 ErrMax= 1.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-14 BMatP= 2.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.563D-03-0.186D-03 0.232D-02 0.502D-02 0.609D-01 0.309D+00
 Coeff-Com:  0.623D+00
 Coeff:     -0.563D-03-0.186D-03 0.232D-02 0.502D-02 0.609D-01 0.309D+00
 Coeff:      0.623D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.34D-09 MaxDP=7.46D-08 DE= 2.16D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308132353     A.U. after   12 cycles
            NFock= 12  Conv=0.43D-08     -V/T= 2.0172
 KE= 3.758440514933D+02 PE=-1.776117837886D+03 EE= 5.722122491081D+02
 Leave Link  502 at Mon Sep  1 17:14:24 2014, MaxMem=   131072000 cpu:        11.7
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:14:24 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 17:14:25 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:14:28 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        = 5.78378742D-03 1.19138212D-02 1.65266475D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000065103    0.000483023    0.000045374
      2        6           0.000566447   -0.000581610    0.000019533
      3        6          -0.000397865    0.001098192    0.000865277
      4        6           0.002236265   -0.001907709   -0.002610502
      5        6          -0.001191752    0.000812525    0.000768549
      6        1          -0.000023844   -0.000161966    0.000074218
      7        1          -0.000016392    0.000873269   -0.000122761
      8        1           0.000037889    0.000011680   -0.000241912
      9        6          -0.002064278    0.002355289    0.002883133
     10        6           0.001476233   -0.001165185   -0.000223571
     11        1          -0.000589053   -0.001032186   -0.000358815
     12        1           0.000622625   -0.000003814   -0.000891524
     13        1          -0.000088191   -0.000018129    0.000085137
     14        6          -0.000085021   -0.000079616   -0.000079125
     15        1           0.000039574   -0.000029163    0.000046531
     16        6           0.000101445    0.000020479    0.000032811
     17        1          -0.000048852   -0.000001171   -0.000004654
     18        1           0.000001820   -0.000007353    0.000002326
     19        6          -0.000569194   -0.000580689   -0.000235838
     20        1           0.000057248   -0.000085866   -0.000054185
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002883133 RMS     0.000887173
 Leave Link  716 at Mon Sep  1 17:14:28 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Internal  Forces:  Max     0.003623190 RMS     0.000710044
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point     7 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .70763D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -2.39D-03 DEPred=-2.78D-03 R= 8.58D-01
 TightC=F SS=  1.41D+00  RLast= 4.43D-01 DXNew= 3.1715D+00 1.3292D+00
 Trust test= 8.58D-01 RLast= 4.43D-01 DXMaxT set to 1.89D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00238   0.01517   0.01647   0.01811   0.01923
     Eigenvalues ---    0.01959   0.01981   0.01983   0.02123   0.02305
     Eigenvalues ---    0.02367   0.02783   0.02862   0.03458   0.04116
     Eigenvalues ---    0.04366   0.13922   0.14068   0.15012   0.15670
     Eigenvalues ---    0.15993   0.16002   0.16008   0.16033   0.16122
     Eigenvalues ---    0.16180   0.18742   0.21086   0.21981   0.22596
     Eigenvalues ---    0.23076   0.24052   0.25186   0.32472   0.33207
     Eigenvalues ---    0.33642   0.33841   0.33893   0.33954   0.34100
     Eigenvalues ---    0.34115   0.34136   0.34195   0.34304   0.35538
     Eigenvalues ---    0.37106   0.40517   0.40730   0.43302   0.46359
     Eigenvalues ---    0.47131   0.56413   0.629111000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.12350171D-04 EMin= 2.38365643D-03
 Quartic linear search produced a step of  0.04789.
 Iteration  1 RMS(Cart)=  0.02349824 RMS(Int)=  0.00028709
 Iteration  2 RMS(Cart)=  0.00049184 RMS(Int)=  0.00008025
 Iteration  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.00008025
 Iteration  1 RMS(Cart)=  0.00000734 RMS(Int)=  0.00000490
 Iteration  2 RMS(Cart)=  0.00000404 RMS(Int)=  0.00000548
 Iteration  3 RMS(Cart)=  0.00000222 RMS(Int)=  0.00000619
 Iteration  4 RMS(Cart)=  0.00000122 RMS(Int)=  0.00000667
 Iteration  5 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000695
 ITry= 1 IFail=0 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68891  -0.00039   0.00013   0.00084   0.00095   2.68986
    R2        2.82941   0.00010  -0.00006   0.00050   0.00044   2.82985
    R3        2.68653  -0.00030   0.00010  -0.00214  -0.00205   2.68448
    R4        2.64751   0.00050  -0.00012   0.00022   0.00010   2.64761
    R5        2.07409   0.00007  -0.00002   0.00012   0.00010   2.07419
    R6        2.68958  -0.00106   0.00007   0.00003   0.00012   2.68970
    R7        2.07380   0.00043  -0.00009   0.00057   0.00048   2.07428
    R8        2.68872  -0.00109   0.00016  -0.00369  -0.00351   2.68521
    R9        2.82624   0.00016  -0.00054   0.00392   0.00338   2.82962
   R10        2.07627  -0.00007   0.00001  -0.00044  -0.00043   2.07584
   R11        2.64985   0.00051  -0.00010   0.00288   0.00279   2.65264
   R12        2.54259  -0.00166  -0.00014  -0.00265  -0.00279   2.53981
   R13        2.07974   0.00003  -0.00010  -0.00079  -0.00089   2.07885
   R14        2.06920   0.00101  -0.00046   0.00132   0.00087   2.07006
   R15        2.07166  -0.00002  -0.00001   0.00060   0.00058   2.07225
   R16        2.07932   0.00006  -0.00003   0.00016   0.00013   2.07945
   R17        2.54046  -0.00005   0.00001  -0.00019  -0.00018   2.54028
   R18        2.07095   0.00004  -0.00002   0.00004   0.00002   2.07097
   R19        2.07155   0.00001   0.00000   0.00002   0.00002   2.07157
   R20        2.07589   0.00006  -0.00002   0.00020   0.00018   2.07607
    A1        2.14724   0.00002  -0.00001  -0.00071  -0.00070   2.14654
    A2        2.05500   0.00004  -0.00001   0.00108   0.00104   2.05604
    A3        2.08094  -0.00006   0.00002  -0.00037  -0.00034   2.08060
    A4        2.11499  -0.00025   0.00012  -0.00131  -0.00121   2.11378
    A5        2.08882  -0.00002   0.00000  -0.00120  -0.00121   2.08761
    A6        2.07936   0.00027  -0.00012   0.00254   0.00242   2.08178
    A7        2.11437  -0.00014  -0.00008  -0.00093  -0.00098   2.11339
    A8        2.07679   0.00085  -0.00039   0.00580   0.00538   2.08217
    A9        2.09201  -0.00071   0.00048  -0.00485  -0.00439   2.08762
   A10        2.05289   0.00076   0.00003   0.00318   0.00307   2.05595
   A11        2.15735  -0.00277   0.00127  -0.01302  -0.01198   2.14537
   A12        2.07261   0.00203  -0.00090   0.01039   0.00926   2.08187
   A13        2.07818   0.00021  -0.00010   0.00189   0.00176   2.07993
   A14        2.11607  -0.00052   0.00009  -0.00249  -0.00236   2.11370
   A15        2.08892   0.00031   0.00001   0.00064   0.00062   2.08955
   A16        2.22649  -0.00362   0.00223  -0.01979  -0.01791   2.20858
   A17        1.98948   0.00176  -0.00123   0.00920   0.00761   1.99710
   A18        2.06688   0.00188  -0.00018   0.01115   0.01061   2.07750
   A19        2.14801  -0.00101   0.00055  -0.00852  -0.00799   2.14003
   A20        2.11069   0.00054  -0.00037   0.00609   0.00571   2.11639
   A21        2.02445   0.00047  -0.00017   0.00250   0.00232   2.02676
   A22        1.99698  -0.00002   0.00000  -0.00026  -0.00026   1.99672
   A23        2.20975   0.00007  -0.00001   0.00045   0.00044   2.21019
   A24        2.07645  -0.00004   0.00001  -0.00019  -0.00018   2.07627
   A25        2.14069   0.00002  -0.00001   0.00024   0.00022   2.14091
   A26        2.11567  -0.00001   0.00001  -0.00011  -0.00010   2.11558
   A27        2.02683  -0.00001   0.00000  -0.00013  -0.00013   2.02670
   A28        2.11301   0.00011  -0.00008   0.00058   0.00049   2.11350
   A29        2.08022  -0.00013   0.00006  -0.00031  -0.00025   2.07997
   A30        2.08996   0.00002   0.00002  -0.00027  -0.00025   2.08971
    D1       -3.14041  -0.00003  -0.00003  -0.00156  -0.00158   3.14119
    D2       -0.00313   0.00008  -0.00005   0.00686   0.00679   0.00366
    D3        0.00075   0.00000   0.00037  -0.00282  -0.00244  -0.00169
    D4        3.13803   0.00010   0.00035   0.00560   0.00593  -3.13922
    D5        3.13790   0.00002   0.00008   0.00295   0.00303   3.14094
    D6       -0.00368   0.00001   0.00006   0.00277   0.00282  -0.00086
    D7       -0.00325  -0.00001  -0.00033   0.00423   0.00390   0.00065
    D8        3.13835  -0.00002  -0.00035   0.00404   0.00369  -3.14114
    D9        0.00019  -0.00003  -0.00057   0.00087   0.00031   0.00049
   D10       -3.14116   0.00000  -0.00084   0.00264   0.00179  -3.13937
   D11        3.14137   0.00000  -0.00019  -0.00034  -0.00052   3.14085
   D12        0.00002   0.00002  -0.00046   0.00143   0.00096   0.00099
   D13       -0.00654   0.00016   0.00108   0.00805   0.00911   0.00257
   D14        3.14126   0.00007   0.00057   0.00545   0.00597  -3.13595
   D15        3.13934   0.00006   0.00110  -0.00032   0.00077   3.14011
   D16        0.00395  -0.00003   0.00059  -0.00292  -0.00236   0.00159
   D17        0.01099  -0.00028  -0.00226  -0.01084  -0.01313  -0.00214
   D18        3.12398   0.00037   0.00319   0.01221   0.01532   3.13930
   D19       -3.13687  -0.00018  -0.00176  -0.00818  -0.00995   3.13637
   D20       -0.02388   0.00046   0.00369   0.01488   0.01850  -0.00538
   D21        3.13851   0.00010   0.00222   0.00106   0.00333  -3.14134
   D22       -0.01006   0.00025   0.00206   0.00891   0.01100   0.00094
   D23        0.02409  -0.00044  -0.00314  -0.02045  -0.02369   0.00040
   D24       -3.12448  -0.00028  -0.00330  -0.01260  -0.01602  -3.14050
   D25        0.00000  -0.00060   0.00000   0.00000   0.00000   0.00000
   D26        3.11351   0.00022   0.00837   0.02475   0.03308  -3.13660
   D27        3.11269   0.00003   0.00559   0.02318   0.02875   3.14144
   D28       -0.05700   0.00085   0.01396   0.04794   0.06183   0.00483
   D29        0.00465  -0.00011  -0.00067  -0.00412  -0.00480  -0.00015
   D30       -3.13719  -0.00013  -0.00040  -0.00590  -0.00630   3.13970
   D31        3.13922   0.00005  -0.00083   0.00378   0.00291  -3.14105
   D32       -0.00262   0.00002  -0.00056   0.00201   0.00142  -0.00120
   D33       -0.01826   0.00045   0.00427   0.01200   0.01633  -0.00193
   D34        3.13308   0.00032   0.00509   0.00384   0.00899  -3.14111
   D35       -3.13067  -0.00039  -0.00433  -0.01366  -0.01804   3.13447
   D36        0.02067  -0.00053  -0.00351  -0.02182  -0.02539  -0.00471
   D37        0.00014  -0.00001   0.00004  -0.00026  -0.00022  -0.00008
   D38        3.14145   0.00001   0.00001   0.00116   0.00118  -3.14056
   D39       -3.14144  -0.00002   0.00001  -0.00045  -0.00044   3.14131
   D40       -0.00013   0.00000  -0.00002   0.00097   0.00096   0.00083
         Item               Value     Threshold  Converged?
 Maximum Force            0.003625     0.000450     NO 
 RMS     Force            0.000708     0.000300     NO 
 Maximum Displacement     0.104999     0.001800     NO 
 RMS     Displacement     0.023691     0.001200     NO 
 Predicted change in Energy=-1.609995D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:14:28 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        0.344514   -1.413213    0.150665
      2          6           0       -0.758975   -0.759126   -0.466247
      3          6           0       -0.860268    0.638243   -0.473796
      4          6           0        0.138669    1.450819    0.132594
      5          6           0        1.240438    0.797803    0.748041
      6          1           0       -1.547246   -1.357023   -0.941536
      7          1           0       -1.726796    1.111427   -0.953467
      8          1           0        2.024394    1.403127    1.223090
      9          6           0        0.073229    2.946699    0.146008
     10          6           0       -0.895105    3.710172   -0.388592
     11          1           0       -1.762084    3.286743   -0.907268
     12          1           0        0.921624    3.434652    0.648302
     13          1           0       -0.855343    4.804390   -0.328550
     14          6           0        0.494738   -2.902780    0.183837
     15          1           0        1.401596   -3.256961    0.696713
     16          6           0       -0.352002   -3.806229   -0.339457
     17          1           0       -1.272081   -3.521221   -0.862180
     18          1           0       -0.153989   -4.881677   -0.262494
     19          6           0        1.341034   -0.602278    0.756753
     20          1           0        2.203652   -1.083566    1.237583
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.423410   0.000000
     3  C    2.459660   1.401057   0.000000
     4  C    2.871476   2.459315   1.423328   0.000000
     5  C    2.459295   2.810014   2.435429   1.420950   0.000000
     6  H    2.185135   1.097612   2.161436   3.446743   3.907574
     7  H    3.447207   2.161720   1.097660   2.185102   3.434817
     8  H    3.450197   3.908496   3.433038   2.178857   1.098488
     9  C    4.368346   3.847150   2.566036   1.497371   2.518447
    10  C    5.298729   4.472046   3.073308   2.538701   3.786076
    11  H    5.258000   4.191633   2.831205   2.839858   4.236745
    12  H    4.907391   4.653430   3.500592   2.194212   2.657924
    13  H    6.350425   5.566055   4.168681   3.528053   4.648020
    14  C    1.497490   2.567033   3.848035   4.368436   3.816897
    15  H    2.194311   3.501389   4.653895   4.906771   4.058290
    16  C    2.540056   3.076774   4.475458   5.300957   4.991556
    17  H    2.843050   2.837113   4.197806   5.263171   5.249718
    18  H    3.528377   4.171684   5.568931   6.351554   5.934821
    19  C    1.420566   2.435234   2.810494   2.459769   1.403718
    20  H    2.178635   3.432995   3.909099   3.450835   2.169558
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.475001   0.000000
     8  H    5.006061   4.346713   0.000000
     9  C    4.725539   2.795918   2.711045   0.000000
    10  C    5.138823   2.786444   4.055053   1.344009   0.000000
    11  H    4.648860   2.176093   4.735383   2.143220   1.095431
    12  H    5.619880   3.870034   2.381927   1.100078   2.109873
    13  H    6.230369   3.845507   4.719011   2.130368   1.096585
    14  C    2.797415   4.726789   4.686227   5.864768   6.781628
    15  H    3.871601   5.620743   4.730895   6.368142   7.415772
    16  C    2.791007   5.142997   5.935167   6.783697   7.536158
    17  H    2.183064   4.655807   6.282062   6.682836   7.256683
    18  H    3.850383   6.234458   6.815502   7.842319   8.624675
    19  C    3.434528   3.908096   2.169355   3.817797   4.990928
    20  H    4.346559   5.006707   2.493187   4.687566   5.935205
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105473   0.000000
    13  H    1.860200   2.447046   0.000000
    14  C    6.677870   6.368752   7.841284   0.000000
    15  H    7.443231   6.708979   8.433880   1.100399   0.000000
    16  C    7.254034   7.418096   8.625326   1.344257   2.109609
    17  H    6.825725   7.448360   8.353098   2.144358   3.106208
    18  H    8.350137   8.434916   9.711650   2.129810   2.445326
    19  C    5.246217   4.060107   5.935825   2.517291   2.656052
    20  H    6.279096   4.733406   6.817496   2.709300   2.378967
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095907   0.000000
    18  H    1.096230   1.860267   0.000000
    19  C    3.785941   4.239049   4.646203   0.000000
    20  H    4.053557   4.736231   4.715331   1.098611   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.85D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.435435    0.216504    0.000559
      2          6           0        0.699583   -1.001945   -0.000077
      3          6           0       -0.701473   -1.001507    0.001534
      4          6           0       -1.436041    0.217621    0.000729
      5          6           0       -0.701391    1.433922    0.000927
      6          1           0        1.236058   -1.959516    0.002022
      7          1           0       -1.238939   -1.958566    0.006391
      8          1           0       -1.245585    2.388138    0.000556
      9          6           0       -2.932631    0.265959   -0.000496
     10          6           0       -3.767315   -0.787445   -0.000992
     11          1           0       -3.410802   -1.823238   -0.002304
     12          1           0       -3.354945    1.281731   -0.006009
     13          1           0       -4.855415   -0.651301   -0.002349
     14          6           0        2.932137    0.265083   -0.000595
     15          1           0        3.354032    1.281391   -0.000568
     16          6           0        3.768842   -0.787034   -0.001404
     17          1           0        3.414923   -1.824220   -0.001215
     18          1           0        4.856234   -0.648119   -0.001254
     19          6           0        0.702327    1.433288    0.000753
     20          1           0        1.247601    2.387027   -0.000895
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1705156      0.7018053      0.6007181
 Leave Link  202 at Mon Sep  1 17:14:28 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0292100805 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=   20 SFac= 1.00D+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 17:14:28 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:14:28 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:14:28 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000047    0.000010    0.000003 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.206525459548    
 Leave Link  401 at Mon Sep  1 17:14:29 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.307610797764    
 DIIS: error= 1.53D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.307610797764     IErMin= 1 ErrMin= 1.53D-03
 ErrMax= 1.53D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-04 BMatP= 2.57D-04
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.504 Goal=   None    Shift=    0.000
 GapD=    0.504 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.83D-04 MaxDP=1.03D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.308310736589     Delta-E=       -0.000699938825 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308310736589     IErMin= 2 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 2.57D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
 Coeff-Com: -0.917D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.915D-01 0.109D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.44D-05 MaxDP=1.30D-03 DE=-7.00D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.308318192050     Delta-E=       -0.000007455461 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308318192050     IErMin= 3 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-07 BMatP= 2.76D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com: -0.483D-01 0.545D+00 0.503D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.482D-01 0.545D+00 0.504D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.01D-05 MaxDP=5.99D-04 DE=-7.46D-06 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.308319335914     Delta-E=       -0.000001143864 Rises=F Damp=F
 DIIS: error= 4.38D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308319335914     IErMin= 4 ErrMin= 4.38D-05
 ErrMax= 4.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 9.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-02 0.238D-01 0.261D+00 0.718D+00
 Coeff:     -0.330D-02 0.238D-01 0.261D+00 0.718D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.99D-06 MaxDP=2.42D-04 DE=-1.14D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -382.308273966508     Delta-E=        0.000045369405 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308273966508     IErMin= 1 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 1.20D-08
 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=8.99D-06 MaxDP=2.42D-04 DE= 4.54D-05 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.308273941817     Delta-E=        0.000000024692 Rises=F Damp=F
 DIIS: error= 2.07D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.308273966508     IErMin= 1 ErrMin= 1.17D-05
 ErrMax= 2.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 1.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.630D+00 0.370D+00
 Coeff:      0.630D+00 0.370D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.84D-06 MaxDP=1.17D-04 DE= 2.47D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308273983056     Delta-E=       -0.000000041240 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308273983056     IErMin= 3 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-10 BMatP= 1.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D+00 0.117D+00 0.762D+00
 Coeff:      0.122D+00 0.117D+00 0.762D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.05D-07 MaxDP=1.48D-05 DE=-4.12D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308273983258     Delta-E=       -0.000000000201 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308273983258     IErMin= 4 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 3.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-01 0.205D-01 0.472D+00 0.522D+00
 Coeff:     -0.136D-01 0.205D-01 0.472D+00 0.522D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.79D-07 MaxDP=8.15D-06 DE=-2.01D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308273983464     Delta-E=       -0.000000000206 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308273983464     IErMin= 5 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.737D-02 0.618D-02 0.164D+00 0.201D+00 0.636D+00
 Coeff:     -0.737D-02 0.618D-02 0.164D+00 0.201D+00 0.636D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.03D-08 MaxDP=7.01D-07 DE=-2.06D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.308273983462     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 4.52D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.308273983464     IErMin= 6 ErrMin= 4.52D-08
 ErrMax= 4.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 1.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-02 0.121D-02 0.349D-01 0.491D-01 0.314D+00 0.603D+00
 Coeff:     -0.226D-02 0.121D-02 0.349D-01 0.491D-01 0.314D+00 0.603D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.11D-08 MaxDP=2.62D-07 DE= 1.14D-12 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.308273983464     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.60D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 5 EnMin= -382.308273983464     IErMin= 7 ErrMin= 1.60D-08
 ErrMax= 1.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-14 BMatP= 1.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.325D-03-0.570D-04-0.554D-03 0.279D-02 0.925D-01 0.313D+00
 Coeff-Com:  0.593D+00
 Coeff:     -0.325D-03-0.570D-04-0.554D-03 0.279D-02 0.925D-01 0.313D+00
 Coeff:      0.593D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.02D-09 MaxDP=1.20D-07 DE=-1.14D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308273983     A.U. after   11 cycles
            NFock= 11  Conv=0.40D-08     -V/T= 2.0172
 KE= 3.758467757757D+02 PE=-1.776674336693D+03 EE= 5.724900768531D+02
 Leave Link  502 at Mon Sep  1 17:14:40 2014, MaxMem=   131072000 cpu:        11.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:14:40 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 17:14:40 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:14:44 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-5.43278915D-04 1.05064837D-02-4.54798679D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000360084    0.000104022   -0.000514632
      2        6           0.000181648   -0.000249923    0.000556539
      3        6           0.000359241    0.000139196    0.000404723
      4        6          -0.000281408   -0.000434441   -0.000132631
      5        6          -0.000087284   -0.000317454   -0.000212077
      6        1          -0.000003487    0.000011378   -0.000103043
      7        1           0.000103035   -0.000096176   -0.000206965
      8        1           0.000054256    0.000093069    0.000024730
      9        6           0.000252971   -0.000278137   -0.000223767
     10        6           0.000184088    0.000709534    0.000002686
     11        1          -0.000450951   -0.000084377   -0.000013181
     12        1           0.000010181    0.000166003    0.000384294
     13        1           0.000056453   -0.000299031   -0.000051170
     14        6          -0.000008472    0.000009662    0.000029031
     15        1           0.000004284   -0.000013823    0.000013209
     16        6          -0.000010644   -0.000036031    0.000072562
     17        1          -0.000018563    0.000008522   -0.000025311
     18        1           0.000021732    0.000005817   -0.000039112
     19        6           0.000056863    0.000578371   -0.000046904
     20        1          -0.000063859   -0.000016180    0.000081018
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000709534 RMS     0.000231636
 Leave Link  716 at Mon Sep  1 17:14:44 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000529472 RMS     0.000149282
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point     7 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14988D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3
 DE= -1.42D-04 DEPred=-1.61D-04 R= 8.80D-01
 TightC=F SS=  1.41D+00  RLast= 1.01D-01 DXNew= 3.1715D+00 3.0223D-01
 Trust test= 8.80D-01 RLast= 1.01D-01 DXMaxT set to 1.89D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00238   0.01474   0.01641   0.01832   0.01924
     Eigenvalues ---    0.01959   0.01982   0.02008   0.02128   0.02330
     Eigenvalues ---    0.02395   0.02792   0.02866   0.03513   0.04124
     Eigenvalues ---    0.04403   0.13914   0.14283   0.15061   0.15674
     Eigenvalues ---    0.15994   0.16001   0.16009   0.16034   0.16121
     Eigenvalues ---    0.16181   0.18727   0.21715   0.21995   0.22667
     Eigenvalues ---    0.23354   0.24124   0.25196   0.32480   0.33213
     Eigenvalues ---    0.33642   0.33840   0.33904   0.33963   0.34103
     Eigenvalues ---    0.34123   0.34160   0.34205   0.34378   0.35528
     Eigenvalues ---    0.36904   0.40529   0.40710   0.43294   0.46044
     Eigenvalues ---    0.47359   0.56413   0.630691000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-4.48047115D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.42D-04 SmlDif=  1.00D-05
 RMS Error=  0.3880376866D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.88830    0.11170
 Iteration  1 RMS(Cart)=  0.00295390 RMS(Int)=  0.00000701
 Iteration  2 RMS(Cart)=  0.00000537 RMS(Int)=  0.00000564
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000564
 Iteration  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000009
 ITry= 1 IFail=0 DXMaxC= 1.22D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68986  -0.00053  -0.00011  -0.00139  -0.00149   2.68836
    R2        2.82985   0.00003  -0.00005   0.00011   0.00006   2.82990
    R3        2.68448   0.00014   0.00023   0.00048   0.00071   2.68519
    R4        2.64761   0.00000  -0.00001   0.00034   0.00033   2.64794
    R5        2.07419   0.00004  -0.00001   0.00015   0.00014   2.07433
    R6        2.68970  -0.00035  -0.00001  -0.00121  -0.00122   2.68848
    R7        2.07428  -0.00003  -0.00005   0.00003  -0.00002   2.07426
    R8        2.68521  -0.00025   0.00039  -0.00058  -0.00019   2.68502
    R9        2.82962   0.00021  -0.00038   0.00104   0.00066   2.83028
   R10        2.07584   0.00010   0.00005   0.00023   0.00028   2.07612
   R11        2.65264  -0.00042  -0.00031  -0.00086  -0.00118   2.65147
   R12        2.53981   0.00036   0.00031   0.00022   0.00053   2.54034
   R13        2.07885   0.00026   0.00010   0.00064   0.00074   2.07959
   R14        2.07006   0.00040  -0.00010   0.00129   0.00119   2.07126
   R15        2.07225  -0.00030  -0.00007  -0.00074  -0.00080   2.07144
   R16        2.07945   0.00001  -0.00001   0.00005   0.00003   2.07949
   R17        2.54028   0.00002   0.00002   0.00001   0.00003   2.54030
   R18        2.07097   0.00003   0.00000   0.00010   0.00009   2.07106
   R19        2.07157   0.00000   0.00000  -0.00001  -0.00001   2.07156
   R20        2.07607  -0.00001  -0.00002  -0.00001  -0.00003   2.07604
    A1        2.14654   0.00007   0.00008   0.00021   0.00028   2.14682
    A2        2.05604  -0.00009  -0.00012  -0.00015  -0.00027   2.05577
    A3        2.08060   0.00002   0.00004  -0.00005  -0.00002   2.08059
    A4        2.11378  -0.00003   0.00013  -0.00025  -0.00011   2.11367
    A5        2.08761   0.00005   0.00013   0.00033   0.00046   2.08807
    A6        2.08178  -0.00002  -0.00027  -0.00007  -0.00034   2.08144
    A7        2.11339   0.00010   0.00011   0.00027   0.00038   2.11377
    A8        2.08217  -0.00015  -0.00060  -0.00031  -0.00091   2.08126
    A9        2.08762   0.00005   0.00049   0.00005   0.00054   2.08815
   A10        2.05595  -0.00007  -0.00034   0.00014  -0.00019   2.05576
   A11        2.14537   0.00042   0.00134   0.00073   0.00208   2.14745
   A12        2.08187  -0.00036  -0.00103  -0.00087  -0.00189   2.07998
   A13        2.07993  -0.00006  -0.00020  -0.00027  -0.00046   2.07947
   A14        2.11370   0.00002   0.00026  -0.00028  -0.00002   2.11368
   A15        2.08955   0.00004  -0.00007   0.00055   0.00049   2.09003
   A16        2.20858   0.00037   0.00200  -0.00037   0.00165   2.21023
   A17        1.99710  -0.00012  -0.00085   0.00043  -0.00040   1.99669
   A18        2.07750  -0.00026  -0.00119  -0.00006  -0.00123   2.07627
   A19        2.14003   0.00014   0.00089  -0.00006   0.00083   2.14086
   A20        2.11639  -0.00011  -0.00064  -0.00008  -0.00072   2.11567
   A21        2.02676  -0.00003  -0.00026   0.00015  -0.00010   2.02666
   A22        1.99672   0.00000   0.00003   0.00000   0.00003   1.99675
   A23        2.21019   0.00002  -0.00005   0.00008   0.00003   2.21023
   A24        2.07627  -0.00002   0.00002  -0.00008  -0.00006   2.07621
   A25        2.14091   0.00000  -0.00002   0.00001  -0.00002   2.14089
   A26        2.11558   0.00000   0.00001  -0.00001   0.00000   2.11558
   A27        2.02670   0.00000   0.00001   0.00000   0.00002   2.02672
   A28        2.11350   0.00006  -0.00005   0.00027   0.00021   2.11372
   A29        2.07997  -0.00005   0.00003  -0.00035  -0.00032   2.07965
   A30        2.08971  -0.00001   0.00003   0.00008   0.00011   2.08982
    D1        3.14119   0.00002   0.00018   0.00002   0.00019   3.14138
    D2        0.00366  -0.00009  -0.00076  -0.00348  -0.00424  -0.00058
    D3       -0.00169   0.00006   0.00027   0.00186   0.00213   0.00044
    D4       -3.13922  -0.00006  -0.00066  -0.00164  -0.00230  -3.14152
    D5        3.14094   0.00002  -0.00034   0.00191   0.00157  -3.14068
    D6       -0.00086   0.00002  -0.00032   0.00192   0.00160   0.00075
    D7        0.00065  -0.00002  -0.00044   0.00004  -0.00040   0.00025
    D8       -3.14114  -0.00001  -0.00041   0.00005  -0.00036  -3.14150
    D9        0.00049  -0.00003  -0.00003  -0.00086  -0.00090  -0.00040
   D10       -3.13937  -0.00007  -0.00020  -0.00276  -0.00296   3.14086
   D11        3.14085   0.00001   0.00006   0.00091   0.00097  -3.14137
   D12        0.00099  -0.00004  -0.00011  -0.00100  -0.00110  -0.00011
   D13        0.00257  -0.00007  -0.00102  -0.00149  -0.00250   0.00007
   D14       -3.13595  -0.00014  -0.00067  -0.00551  -0.00617   3.14107
   D15        3.14011   0.00004  -0.00009   0.00200   0.00192  -3.14116
   D16        0.00159  -0.00003   0.00026  -0.00203  -0.00176  -0.00016
   D17       -0.00214   0.00005   0.00147   0.00007   0.00153  -0.00060
   D18        3.13930   0.00004  -0.00171   0.00349   0.00180   3.14110
   D19        3.13637   0.00012   0.00111   0.00411   0.00522   3.14159
   D20       -0.00538   0.00012  -0.00207   0.00753   0.00548   0.00010
   D21       -3.14134   0.00000  -0.00037   0.00046   0.00008  -3.14126
   D22        0.00094  -0.00002  -0.00123   0.00093  -0.00030   0.00064
   D23        0.00040   0.00000   0.00265  -0.00284  -0.00017   0.00022
   D24       -3.14050  -0.00001   0.00179  -0.00237  -0.00056  -3.14106
   D25        0.00000   0.00005   0.00000   0.00000   0.00000   0.00000
   D26       -3.13660  -0.00010  -0.00369  -0.00045  -0.00414  -3.14075
   D27        3.14144   0.00005  -0.00321   0.00347   0.00026  -3.14148
   D28        0.00483  -0.00010  -0.00691   0.00303  -0.00388   0.00096
   D29       -0.00015   0.00001   0.00054  -0.00053   0.00001  -0.00014
   D30        3.13970   0.00005   0.00070   0.00139   0.00209  -3.14140
   D31       -3.14105  -0.00001  -0.00033  -0.00006  -0.00037  -3.14142
   D32       -0.00120   0.00003  -0.00016   0.00186   0.00170   0.00051
   D33       -0.00193   0.00011  -0.00182   0.00426   0.00244   0.00051
   D34       -3.14111  -0.00002  -0.00100   0.00119   0.00019  -3.14093
   D35        3.13447   0.00027   0.00202   0.00473   0.00675   3.14122
   D36       -0.00471   0.00013   0.00284   0.00166   0.00450  -0.00021
   D37       -0.00008   0.00001   0.00002  -0.00004  -0.00001  -0.00009
   D38       -3.14056  -0.00004  -0.00013  -0.00093  -0.00106   3.14157
   D39        3.14131   0.00002   0.00005  -0.00003   0.00002   3.14133
   D40        0.00083  -0.00004  -0.00011  -0.00092  -0.00102  -0.00020
         Item               Value     Threshold  Converged?
 Maximum Force            0.000529     0.000450     NO 
 RMS     Force            0.000150     0.000300     YES
 Maximum Displacement     0.012155     0.001800     NO 
 RMS     Displacement     0.002953     0.001200     NO 
 Predicted change in Energy=-6.776454D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:14:44 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        0.344320   -1.413632    0.149505
      2          6           0       -0.759658   -0.760659   -0.465885
      3          6           0       -0.860741    0.636890   -0.475057
      4          6           0        0.137218    1.450057    0.130629
      5          6           0        1.239495    0.797897    0.745845
      6          1           0       -1.547046   -1.358635   -0.942711
      7          1           0       -1.725492    1.108873   -0.959071
      8          1           0        2.022985    1.404304    1.220621
      9          6           0        0.073059    2.946329    0.145571
     10          6           0       -0.893995    3.713148   -0.387259
     11          1           0       -1.764140    3.293175   -0.904774
     12          1           0        0.920514    3.432698    0.651829
     13          1           0       -0.850946    4.806694   -0.325024
     14          6           0        0.494985   -2.903145    0.184413
     15          1           0        1.402060   -3.256494    0.697518
     16          6           0       -0.351567   -3.807501   -0.337655
     17          1           0       -1.271871   -3.523380   -0.860567
     18          1           0       -0.152702   -4.882758   -0.260301
     19          6           0        1.340763   -0.601510    0.755010
     20          1           0        2.202759   -1.082349    1.237365
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422619   0.000000
     3  C    2.459042   1.401230   0.000000
     4  C    2.871229   2.459163   1.422680   0.000000
     5  C    2.459231   2.809626   2.434648   1.420850   0.000000
     6  H    2.184771   1.097688   2.161443   3.446383   3.907257
     7  H    3.446171   2.161300   1.097649   2.184844   3.434325
     8  H    3.450502   3.908256   3.432218   2.178598   1.098635
     9  C    4.368393   3.848254   2.567230   1.497722   2.517273
    10  C    5.301454   4.476514   3.077691   2.540314   3.786079
    11  H    5.264137   4.199426   2.838422   2.843292   4.239431
    12  H    4.906246   4.653655   3.501326   2.194555   2.655705
    13  H    6.351873   5.569883   4.172514   3.528612   4.646198
    14  C    1.497521   2.566567   3.847693   4.368210   3.816702
    15  H    2.194373   3.500817   4.653347   4.906405   4.057937
    16  C    2.540117   3.076723   4.475572   5.300954   4.991507
    17  H    2.843125   2.837387   4.198273   5.263372   5.249853
    18  H    3.528429   4.171614   5.569017   6.351490   5.934676
    19  C    1.420943   2.434683   2.809505   2.459125   1.403096
    20  H    2.178757   3.432267   3.908094   3.450275   2.169054
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.474006   0.000000
     8  H    5.005892   4.346195   0.000000
     9  C    4.726713   2.798440   2.708465   0.000000
    10  C    5.143733   2.792957   4.052754   1.344289   0.000000
    11  H    4.657028   2.185319   4.735763   2.144488   1.096062
    12  H    5.620346   3.872533   2.377678   1.100469   2.109692
    13  H    6.235173   3.852367   4.714314   2.129836   1.096161
    14  C    2.797465   4.725925   4.686430   5.864800   6.784645
    15  H    3.871620   5.619813   4.730985   6.367567   7.417852
    16  C    2.791452   5.142427   5.935455   6.784397   7.540348
    17  H    2.183710   4.655453   6.282475   6.684182   7.261829
    18  H    3.850886   6.233907   6.815709   7.842851   8.628745
    19  C    3.434376   3.907097   2.169218   3.816497   4.991512
    20  H    4.346274   5.005691   2.493199   4.685924   5.935156
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106420   0.000000
    13  H    1.860315   2.445440   0.000000
    14  C    6.684637   6.367297   7.843002   0.000000
    15  H    7.449183   6.706659   8.434254   1.100416   0.000000
    16  C    7.261996   7.417396   8.628667   1.344271   2.109596
    17  H    6.834451   7.448552   8.357878   2.144402   3.106246
    18  H    8.358108   8.433896   9.714794   2.129821   2.445288
    19  C    5.250131   4.057350   5.934537   2.517627   2.656315
    20  H    6.282536   4.729974   6.815204   2.709335   2.378963
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095957   0.000000
    18  H    1.096225   1.860314   0.000000
    19  C    3.786328   4.239490   4.646546   0.000000
    20  H    4.053606   4.736350   4.715327   1.098594   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.58D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.435681    0.216092   -0.000165
      2          6           0        0.700947   -1.002109    0.000383
      3          6           0       -0.700283   -1.002329    0.000589
      4          6           0       -1.435549    0.215622    0.000175
      5          6           0       -0.701749    1.432319    0.000303
      6          1           0        1.237580   -1.959680    0.000301
      7          1           0       -1.236426   -1.960130    0.000509
      8          1           0       -1.247085    2.386053    0.000307
      9          6           0       -2.932429    0.265817   -0.000246
     10          6           0       -3.770319   -0.785399   -0.000294
     11          1           0       -3.417445   -1.823103    0.000452
     12          1           0       -3.353233    1.282653   -0.001386
     13          1           0       -4.857502   -0.645391   -0.001243
     14          6           0        2.932371    0.265965   -0.000138
     15          1           0        3.353426    1.282640    0.000312
     16          6           0        3.770030   -0.785411   -0.000424
     17          1           0        3.417006   -1.822955   -0.000630
     18          1           0        4.857293   -0.645524   -0.000400
     19          6           0        0.701346    1.432575    0.000054
     20          1           0        1.246113    2.386586    0.000348
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1756494      0.7013789      0.6005117
 Leave Link  202 at Mon Sep  1 17:14:44 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0160896289 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=   20 SFac= 1.00D+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 17:14:44 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:14:44 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:14:44 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000001    0.000000   -0.000044 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:14:44 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.308271253950    
 DIIS: error= 1.78D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308271253950     IErMin= 1 ErrMin= 1.78D-04
 ErrMax= 1.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 3.50D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.504 Goal=   None    Shift=    0.000
 RMSDP=7.82D-05 MaxDP=9.08D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.308280135230     Delta-E=       -0.000008881280 Rises=F Damp=F
 DIIS: error= 1.96D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308280135230     IErMin= 2 ErrMin= 1.96D-05
 ErrMax= 1.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 3.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.808D-01 0.108D+01
 Coeff:     -0.808D-01 0.108D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.34D-04 DE=-8.88D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.308280203607     Delta-E=       -0.000000068377 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308280203607     IErMin= 3 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 4.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.503D-01 0.610D+00 0.441D+00
 Coeff:     -0.503D-01 0.610D+00 0.441D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.58D-06 MaxDP=1.14D-04 DE=-6.84D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.308280244204     Delta-E=       -0.000000040597 Rises=F Damp=F
 DIIS: error= 5.22D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308280244204     IErMin= 4 ErrMin= 5.22D-06
 ErrMax= 5.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 3.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-01 0.140D+00 0.206D+00 0.667D+00
 Coeff:     -0.126D-01 0.140D+00 0.206D+00 0.667D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=3.53D-05 DE=-4.06D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.308280246291     Delta-E=       -0.000000002087 Rises=F Damp=F
 DIIS: error= 2.51D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308280246291     IErMin= 5 ErrMin= 2.51D-06
 ErrMax= 2.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 1.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-03-0.120D-01 0.424D-01 0.355D+00 0.615D+00
 Coeff:      0.410D-03-0.120D-01 0.424D-01 0.355D+00 0.615D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.83D-07 MaxDP=9.95D-06 DE=-2.09D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.308280246672     Delta-E=       -0.000000000381 Rises=F Damp=F
 DIIS: error= 8.76D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308280246672     IErMin= 6 ErrMin= 8.76D-07
 ErrMax= 8.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-11 BMatP= 2.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-02-0.178D-01 0.918D-02 0.162D+00 0.360D+00 0.485D+00
 Coeff:      0.121D-02-0.178D-01 0.918D-02 0.162D+00 0.360D+00 0.485D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=2.75D-06 DE=-3.81D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308280246725     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.308280246725     IErMin= 7 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-03-0.407D-02-0.388D-02-0.212D-02 0.223D-01 0.157D+00
 Coeff-Com:  0.830D+00
 Coeff:      0.341D-03-0.407D-02-0.388D-02-0.212D-02 0.223D-01 0.157D+00
 Coeff:      0.830D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.78D-08 MaxDP=4.24D-07 DE=-5.28D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308280246731     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 3.52D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.308280246731     IErMin= 8 ErrMin= 3.52D-08
 ErrMax= 3.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-14 BMatP= 1.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.994D-04-0.105D-02-0.193D-02-0.736D-02-0.442D-02 0.488D-01
 Coeff-Com:  0.351D+00 0.615D+00
 Coeff:      0.994D-04-0.105D-02-0.193D-02-0.736D-02-0.442D-02 0.488D-01
 Coeff:      0.351D+00 0.615D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=9.17D-09 MaxDP=1.67D-07 DE=-5.68D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308280247     A.U. after    8 cycles
            NFock=  8  Conv=0.92D-08     -V/T= 2.0172
 KE= 3.758473346301D+02 PE=-1.776647878323D+03 EE= 5.724761738170D+02
 Leave Link  502 at Mon Sep  1 17:14:55 2014, MaxMem=   131072000 cpu:        10.4
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:14:55 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 17:14:55 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:14:58 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.55370109D-05 1.07092336D-02-1.55212610D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000046379   -0.000037883    0.000048067
      2        6           0.000009637   -0.000056513   -0.000039400
      3        6           0.000003620    0.000132278   -0.000051564
      4        6          -0.000066893    0.000155215    0.000030186
      5        6           0.000097875   -0.000051662    0.000012519
      6        1           0.000001532    0.000031479    0.000015434
      7        1          -0.000019977    0.000011695    0.000006534
      8        1          -0.000014911   -0.000025712   -0.000006264
      9        6          -0.000011900   -0.000078150   -0.000074571
     10        6          -0.000053923   -0.000120042   -0.000034667
     11        1           0.000068213    0.000023763    0.000044452
     12        1          -0.000046217   -0.000022361    0.000001131
     13        1           0.000002804    0.000051986    0.000016458
     14        6           0.000026312   -0.000005991    0.000015543
     15        1           0.000007574   -0.000003160   -0.000013819
     16        6          -0.000001925    0.000011249    0.000002728
     17        1           0.000009616   -0.000001253   -0.000005614
     18        1          -0.000002543    0.000000558    0.000004367
     19        6           0.000027693    0.000006020    0.000046482
     20        1           0.000009792   -0.000021518   -0.000018002
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000155215 RMS     0.000045465
 Leave Link  716 at Mon Sep  1 17:14:58 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Internal  Forces:  Max     0.000143376 RMS     0.000034046
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point     7 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .34192D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -6.26D-06 DEPred=-6.78D-06 R= 9.24D-01
 TightC=F SS=  1.41D+00  RLast= 1.73D-02 DXNew= 3.1715D+00 5.1790D-02
 Trust test= 9.24D-01 RLast= 1.73D-02 DXMaxT set to 1.89D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00238   0.01519   0.01652   0.01806   0.01923
     Eigenvalues ---    0.01962   0.01982   0.02000   0.02129   0.02360
     Eigenvalues ---    0.02448   0.02776   0.02888   0.03482   0.04111
     Eigenvalues ---    0.04355   0.13938   0.14152   0.15012   0.15666
     Eigenvalues ---    0.15992   0.16001   0.16008   0.16030   0.16121
     Eigenvalues ---    0.16184   0.18778   0.21591   0.22001   0.22716
     Eigenvalues ---    0.23502   0.24153   0.25289   0.32533   0.33520
     Eigenvalues ---    0.33643   0.33838   0.33931   0.33978   0.34103
     Eigenvalues ---    0.34118   0.34160   0.34256   0.35156   0.35606
     Eigenvalues ---    0.36635   0.40526   0.40677   0.43277   0.46465
     Eigenvalues ---    0.48801   0.56416   0.631921000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-1.87308201D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.42D-04 SmlDif=  1.00D-05
 RMS Error=  0.6997029191D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.90133    0.08842    0.01026
 Iteration  1 RMS(Cart)=  0.00052567 RMS(Int)=  0.00000050
 Iteration  2 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000047
 Iteration  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 1.67D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68836   0.00006   0.00014  -0.00005   0.00009   2.68845
    R2        2.82990   0.00000  -0.00001   0.00001   0.00000   2.82991
    R3        2.68519   0.00002  -0.00005   0.00008   0.00003   2.68523
    R4        2.64794   0.00007  -0.00003   0.00015   0.00012   2.64806
    R5        2.07433  -0.00002  -0.00002  -0.00004  -0.00006   2.07427
    R6        2.68848  -0.00005   0.00012  -0.00021  -0.00009   2.68839
    R7        2.07426   0.00002   0.00000   0.00004   0.00004   2.07429
    R8        2.68502   0.00013   0.00005   0.00019   0.00024   2.68526
    R9        2.83028  -0.00014  -0.00010  -0.00027  -0.00037   2.82991
   R10        2.07612  -0.00003  -0.00002  -0.00004  -0.00007   2.07605
   R11        2.65147   0.00001   0.00009  -0.00008   0.00001   2.65147
   R12        2.54034  -0.00005  -0.00002  -0.00001  -0.00004   2.54030
   R13        2.07959  -0.00004  -0.00006  -0.00005  -0.00011   2.07947
   R14        2.07126  -0.00008  -0.00013  -0.00008  -0.00020   2.07105
   R15        2.07144   0.00005   0.00007   0.00004   0.00011   2.07156
   R16        2.07949   0.00000   0.00000   0.00001   0.00000   2.07949
   R17        2.54030  -0.00001   0.00000  -0.00001  -0.00002   2.54029
   R18        2.07106  -0.00001  -0.00001   0.00000  -0.00001   2.07105
   R19        2.07156   0.00000   0.00000   0.00000   0.00000   2.07156
   R20        2.07604   0.00001   0.00000   0.00002   0.00002   2.07607
    A1        2.14682   0.00004  -0.00002   0.00017   0.00014   2.14697
    A2        2.05577   0.00000   0.00002  -0.00002   0.00000   2.05577
    A3        2.08059  -0.00004   0.00001  -0.00015  -0.00014   2.08045
    A4        2.11367   0.00002   0.00002   0.00005   0.00007   2.11374
    A5        2.08807   0.00001  -0.00003   0.00013   0.00010   2.08817
    A6        2.08144  -0.00003   0.00001  -0.00018  -0.00017   2.08127
    A7        2.11377  -0.00002  -0.00003  -0.00005  -0.00008   2.11369
    A8        2.08126   0.00002   0.00003   0.00001   0.00004   2.08131
    A9        2.08815   0.00001  -0.00001   0.00004   0.00004   2.08819
   A10        2.05576   0.00001  -0.00001   0.00005   0.00003   2.05580
   A11        2.14745  -0.00012  -0.00008  -0.00034  -0.00042   2.14703
   A12        2.07998   0.00011   0.00009   0.00029   0.00039   2.08036
   A13        2.07947   0.00001   0.00003   0.00005   0.00007   2.07955
   A14        2.11368   0.00000   0.00003  -0.00001   0.00002   2.11370
   A15        2.09003  -0.00001  -0.00005  -0.00004  -0.00009   2.08994
   A16        2.21023  -0.00003   0.00002  -0.00002   0.00000   2.21023
   A17        1.99669   0.00002  -0.00004   0.00003  -0.00001   1.99669
   A18        2.07627   0.00002   0.00001  -0.00001   0.00000   2.07627
   A19        2.14086  -0.00001   0.00000   0.00004   0.00004   2.14089
   A20        2.11567   0.00000   0.00001  -0.00009  -0.00008   2.11559
   A21        2.02666   0.00001  -0.00001   0.00005   0.00004   2.02670
   A22        1.99675   0.00001   0.00000   0.00004   0.00004   1.99679
   A23        2.21023  -0.00001  -0.00001  -0.00003  -0.00004   2.21019
   A24        2.07621   0.00000   0.00001  -0.00001   0.00000   2.07620
   A25        2.14089   0.00000   0.00000   0.00000   0.00000   2.14089
   A26        2.11558   0.00000   0.00000   0.00000   0.00000   2.11558
   A27        2.02672   0.00000   0.00000   0.00000   0.00000   2.02672
   A28        2.11372  -0.00001  -0.00003  -0.00001  -0.00004   2.11367
   A29        2.07965  -0.00001   0.00003  -0.00012  -0.00009   2.07956
   A30        2.08982   0.00003  -0.00001   0.00014   0.00013   2.08995
    D1        3.14138   0.00000   0.00000   0.00025   0.00024  -3.14156
    D2       -0.00058   0.00001   0.00035   0.00030   0.00064   0.00007
    D3        0.00044  -0.00001  -0.00019  -0.00034  -0.00053  -0.00009
    D4       -3.14152   0.00000   0.00017  -0.00029  -0.00012   3.14154
    D5       -3.14068  -0.00001  -0.00019  -0.00059  -0.00078  -3.14146
    D6        0.00075  -0.00001  -0.00019  -0.00031  -0.00050   0.00025
    D7        0.00025   0.00000   0.00000   0.00000   0.00000   0.00026
    D8       -3.14150   0.00001   0.00000   0.00028   0.00028  -3.14122
    D9       -0.00040   0.00001   0.00009   0.00038   0.00047   0.00007
   D10        3.14086   0.00002   0.00027   0.00051   0.00078  -3.14155
   D11       -3.14137  -0.00001  -0.00009  -0.00018  -0.00027   3.14154
   D12       -0.00011   0.00000   0.00010  -0.00006   0.00004  -0.00007
   D13        0.00007   0.00000   0.00015  -0.00019  -0.00003   0.00004
   D14        3.14107   0.00002   0.00055   0.00004   0.00059  -3.14153
   D15       -3.14116  -0.00001  -0.00020  -0.00023  -0.00043  -3.14159
   D16       -0.00016   0.00000   0.00020  -0.00001   0.00019   0.00003
   D17       -0.00060   0.00001  -0.00002   0.00066   0.00064   0.00004
   D18        3.14110   0.00001  -0.00033   0.00084   0.00051  -3.14158
   D19        3.14159   0.00000  -0.00041   0.00043   0.00002  -3.14158
   D20        0.00010  -0.00001  -0.00073   0.00061  -0.00012  -0.00001
   D21       -3.14126  -0.00001  -0.00004  -0.00031  -0.00035   3.14157
   D22        0.00064  -0.00002  -0.00008  -0.00062  -0.00070  -0.00006
   D23        0.00022   0.00000   0.00026  -0.00048  -0.00022   0.00000
   D24       -3.14106  -0.00001   0.00022  -0.00079  -0.00057   3.14156
   D25        0.00000   0.00001   0.00000   0.00000   0.00000   0.00000
   D26       -3.14075  -0.00001   0.00007  -0.00094  -0.00087   3.14157
   D27       -3.14148   0.00001  -0.00032   0.00018  -0.00014   3.14157
   D28        0.00096  -0.00002  -0.00025  -0.00076  -0.00101  -0.00005
   D29       -0.00014   0.00000   0.00005   0.00010   0.00015   0.00001
   D30       -3.14140   0.00000  -0.00014  -0.00002  -0.00017  -3.14156
   D31       -3.14142   0.00000   0.00001  -0.00021  -0.00021   3.14156
   D32        0.00051  -0.00001  -0.00018  -0.00034  -0.00052  -0.00001
   D33        0.00051  -0.00001  -0.00041  -0.00008  -0.00049   0.00002
   D34       -3.14093  -0.00002  -0.00011  -0.00051  -0.00062  -3.14155
   D35        3.14122   0.00002  -0.00048   0.00090   0.00042  -3.14154
   D36       -0.00021   0.00000  -0.00018   0.00047   0.00029   0.00007
   D37       -0.00009   0.00001   0.00000   0.00009   0.00009   0.00000
   D38        3.14157   0.00000   0.00009  -0.00013  -0.00004   3.14153
   D39        3.14133   0.00001   0.00000   0.00037   0.00037  -3.14148
   D40       -0.00020   0.00001   0.00009   0.00015   0.00024   0.00005
         Item               Value     Threshold  Converged?
 Maximum Force            0.000143     0.000450     YES
 RMS     Force            0.000034     0.000300     YES
 Maximum Displacement     0.001673     0.001800     YES
 RMS     Displacement     0.000526     0.001200     YES
 Predicted change in Energy=-2.202334D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4226         -DE/DX =    0.0001              !
 ! R2    R(1,14)                 1.4975         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4209         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4012         -DE/DX =    0.0001              !
 ! R5    R(2,6)                  1.0977         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4227         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0976         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4209         -DE/DX =    0.0001              !
 ! R9    R(4,9)                  1.4977         -DE/DX =   -0.0001              !
 ! R10   R(5,8)                  1.0986         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4031         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3443         -DE/DX =    0.0                 !
 ! R13   R(9,12)                 1.1005         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.0961         -DE/DX =   -0.0001              !
 ! R15   R(10,13)                1.0962         -DE/DX =    0.0001              !
 ! R16   R(14,15)                1.1004         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3443         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0986         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             123.004          -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.7871         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.2089         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              121.1045         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.6378         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.2578         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.11           -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.2475         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.6424         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              117.7865         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              123.0396         -DE/DX =   -0.0001              !
 ! A12   A(5,4,9)              119.1739         -DE/DX =    0.0001              !
 ! A13   A(4,5,8)              119.145          -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             121.1049         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7501         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             126.6366         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             114.4021         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            118.9612         -DE/DX =    0.0                 !
 ! A19   A(9,10,11)            122.6621         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.219          -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.1189         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4054         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6367         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9579         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6639         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2138         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1222         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.107          -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.155          -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.738          -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)          -180.0121         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)            -0.033          -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)             0.025          -DE/DX =    0.0                 !
 ! D4    D(19,1,2,6)           180.0042         -DE/DX =    0.0                 !
 ! D5    D(2,1,14,15)         -179.9478         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)            0.0429         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.0146         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)        -179.9947         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)            -0.023          -DE/DX =    0.0                 !
 ! D10   D(2,1,19,20)         -180.0422         -DE/DX =    0.0                 !
 ! D11   D(14,1,19,5)          180.0127         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.0065         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)              0.004          -DE/DX =    0.0                 !
 ! D14   D(1,2,3,7)           -180.0302         -DE/DX =    0.0                 !
 ! D15   D(6,2,3,4)           -179.9753         -DE/DX =    0.0                 !
 ! D16   D(6,2,3,7)             -0.0094         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,5)             -0.0346         -DE/DX =    0.0                 !
 ! D18   D(2,3,4,9)           -180.0283         -DE/DX =    0.0                 !
 ! D19   D(7,3,4,5)           -180.0003         -DE/DX =    0.0                 !
 ! D20   D(7,3,4,9)              0.006          -DE/DX =    0.0                 !
 ! D21   D(3,4,5,8)            180.0189         -DE/DX =    0.0                 !
 ! D22   D(3,4,5,19)             0.0366         -DE/DX =    0.0                 !
 ! D23   D(9,4,5,8)              0.0129         -DE/DX =    0.0                 !
 ! D24   D(9,4,5,19)           180.0305         -DE/DX =    0.0                 !
 ! D25   D(3,4,9,10)             0.0            -DE/DX =    0.0                 !
 ! D26   D(3,4,9,12)           180.0485         -DE/DX =    0.0                 !
 ! D27   D(5,4,9,10)           180.0064         -DE/DX =    0.0                 !
 ! D28   D(5,4,9,12)             0.0549         -DE/DX =    0.0                 !
 ! D29   D(4,5,19,1)            -0.008          -DE/DX =    0.0                 !
 ! D30   D(4,5,19,20)         -179.9887         -DE/DX =    0.0                 !
 ! D31   D(8,5,19,1)           180.0098         -DE/DX =    0.0                 !
 ! D32   D(8,5,19,20)            0.029          -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)            0.0291         -DE/DX =    0.0                 !
 ! D34   D(4,9,10,13)         -179.9618         -DE/DX =    0.0                 !
 ! D35   D(12,9,10,11)        -180.0214         -DE/DX =    0.0                 !
 ! D36   D(12,9,10,13)          -0.0123         -DE/DX =    0.0                 !
 ! D37   D(1,14,16,17)          -0.0054         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         179.9985         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -180.015          -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)         -0.0112         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02336921 RMS(Int)=  0.04690589
 Iteration  2 RMS(Cart)=  0.01062982 RMS(Int)=  0.04414090
 Iteration  3 RMS(Cart)=  0.00478651 RMS(Int)=  0.04314473
 Iteration  4 RMS(Cart)=  0.00216598 RMS(Int)=  0.04274979
 Iteration  5 RMS(Cart)=  0.00098160 RMS(Int)=  0.04258267
 Iteration  6 RMS(Cart)=  0.00044512 RMS(Int)=  0.04250937
 Iteration  7 RMS(Cart)=  0.00020190 RMS(Int)=  0.04247663
 Iteration  8 RMS(Cart)=  0.00009159 RMS(Int)=  0.04246188
 Iteration  9 RMS(Cart)=  0.00004155 RMS(Int)=  0.04245521
 Iteration 10 RMS(Cart)=  0.00001885 RMS(Int)=  0.04245219
 Iteration 11 RMS(Cart)=  0.00000855 RMS(Int)=  0.04245082
 Iteration 12 RMS(Cart)=  0.00000388 RMS(Int)=  0.04245020
 Iteration 13 RMS(Cart)=  0.00000176 RMS(Int)=  0.04244992
 Iteration 14 RMS(Cart)=  0.00000080 RMS(Int)=  0.04244979
 Iteration  1 RMS(Cart)=  0.02350207 RMS(Int)=  0.03029290
 Iteration  2 RMS(Cart)=  0.02370519 RMS(Int)=  0.02822891
 Iteration  3 RMS(Cart)=  0.02152650 RMS(Int)=  0.03206602
 Iteration  4 RMS(Cart)=  0.01195508 RMS(Int)=  0.03594690
 Iteration  5 RMS(Cart)=  0.00658838 RMS(Int)=  0.03844320
 Iteration  6 RMS(Cart)=  0.00361365 RMS(Int)=  0.03989597
 Iteration  7 RMS(Cart)=  0.00197664 RMS(Int)=  0.04071232
 Iteration  8 RMS(Cart)=  0.00107956 RMS(Int)=  0.04116416
 Iteration  9 RMS(Cart)=  0.00058911 RMS(Int)=  0.04141244
 Iteration 10 RMS(Cart)=  0.00032132 RMS(Int)=  0.04154835
 Iteration 11 RMS(Cart)=  0.00017522 RMS(Int)=  0.04162262
 Iteration 12 RMS(Cart)=  0.00009553 RMS(Int)=  0.04166315
 Iteration 13 RMS(Cart)=  0.00005208 RMS(Int)=  0.04168526
 Iteration 14 RMS(Cart)=  0.00002839 RMS(Int)=  0.04169732
 Iteration 15 RMS(Cart)=  0.00001548 RMS(Int)=  0.04170389
 Iteration 16 RMS(Cart)=  0.00000844 RMS(Int)=  0.04170748
 Iteration 17 RMS(Cart)=  0.00000460 RMS(Int)=  0.04170943
 Iteration 18 RMS(Cart)=  0.00000251 RMS(Int)=  0.04171050
 Iteration 19 RMS(Cart)=  0.00000137 RMS(Int)=  0.04171108
 Iteration 20 RMS(Cart)=  0.00000075 RMS(Int)=  0.04171139
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:14:58 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        0.333961   -1.417947    0.157790
      2          6           0       -0.723525   -0.770400   -0.537218
      3          6           0       -0.812746    0.627396   -0.581065
      4          6           0        0.124606    1.453488    0.102972
      5          6           0        1.213547    0.801255    0.744975
      6          1           0       -1.478715   -1.372383   -1.059184
      7          1           0       -1.630270    1.092492   -1.147698
      8          1           0        1.991148    1.411313    1.224657
      9          6           0        0.137158    2.946688   -0.019966
     10          6           0       -0.935910    3.728365   -0.252808
     11          1           0       -1.925540    3.322336   -0.507369
     12          1           0        1.045529    3.438401    0.361882
     13          1           0       -0.863584    4.820806   -0.196670
     14          6           0        0.473187   -2.907249    0.230728
     15          1           0        1.349221   -3.254910    0.799058
     16          6           0       -0.349703   -3.817542   -0.318263
     17          1           0       -1.238655   -3.539227   -0.896009
     18          1           0       -0.162051   -4.892066   -0.208709
     19          6           0        1.305364   -0.598174    0.789862
     20          1           0        2.146977   -1.072641    1.313035
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421488   0.000000
     3  C    2.458510   1.401327   0.000000
     4  C    2.879579   2.464720   1.424417   0.000000
     5  C    2.458316   2.804704   2.427853   1.422452   0.000000
     6  H    2.183780   1.097790   2.161302   3.450621   3.902302
     7  H    3.444532   2.159916   1.098058   2.184967   3.428457
     8  H    3.448070   3.903015   3.425928   2.178058   1.098604
     9  C    4.372685   3.850334   2.568320   1.498305   2.519253
    10  C    5.316549   4.512747   3.120726   2.535023   3.766127
    11  H    5.293209   4.265703   2.916581   2.840459   4.216406
    12  H    4.912443   4.653164   3.499155   2.203409   2.670117
    13  H    6.362531   5.603318   4.211298   3.522092   4.621467
    14  C    1.497573   2.566707   3.847901   4.376512   3.816488
    15  H    2.194632   3.500671   4.653078   4.914593   4.058793
    16  C    2.540094   3.077784   4.476711   5.309064   4.990742
    17  H    2.843139   2.839101   4.200159   5.271020   5.248419
    18  H    3.528435   4.172685   5.570145   6.359668   5.934281
    19  C    1.419566   2.430472   2.804969   2.464818   1.403156
    20  H    2.177350   3.428493   3.903550   3.454789   2.169210
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.471115   0.000000
     8  H    5.000484   4.341011   0.000000
     9  C    4.727092   2.798861   2.709934   0.000000
    10  C    5.192543   2.868935   4.014885   1.347854   0.000000
    11  H    4.748108   2.338677   4.689602   2.152532   1.099558
    12  H    5.615592   3.865491   2.397428   1.101239   2.094762
    13  H    6.283145   3.923339   4.668437   2.131906   1.096271
    14  C    2.798144   4.724671   4.684237   5.868931   6.800789
    15  H    3.872234   5.618463   4.729359   6.371791   7.422559
    16  C    2.793284   5.141619   5.933052   6.788286   7.568926
    17  H    2.186200   4.655054   6.279865   6.687856   7.302278
    18  H    3.852931   6.233161   6.813472   7.846733   8.655209
    19  C    3.430665   3.902619   2.167345   3.819238   4.982912
    20  H    4.343145   5.001059   2.490406   4.687353   5.916563
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.097793   0.000000
    13  H    1.862713   2.422341   0.000000
    14  C    6.716130   6.372758   7.854455   0.000000
    15  H    7.462638   6.714444   8.432388   1.100592   0.000000
    16  C    7.314156   7.420106   8.654474   1.344311   2.109812
    17  H    6.906801   7.448965   8.397613   2.144606   3.106637
    18  H    8.406871   8.436854   9.738181   2.129819   2.445367
    19  C    5.243276   4.067507   5.919707   2.517335   2.657114
    20  H    6.262195   4.739976   6.787887   2.709012   2.379681
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096123   0.000000
    18  H    1.096274   1.860546   0.000000
    19  C    3.785699   4.238394   4.646284   0.000000
    20  H    4.053273   4.735655   4.715434   1.098700   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.57D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.438447    0.216396    0.012968
      2          6           0        0.712221   -1.003207   -0.063140
      3          6           0       -0.688743   -1.011577   -0.093876
      4          6           0       -1.440985    0.194853   -0.006564
      5          6           0       -0.708389    1.414056    0.008061
      6          1           0        1.255136   -1.956188   -0.110186
      7          1           0       -1.215028   -1.971709   -0.176954
      8          1           0       -1.258193    2.365184    0.007100
      9          6           0       -2.930761    0.239532   -0.159829
     10          6           0       -3.787533   -0.748753    0.165661
     11          1           0       -3.453928   -1.753502    0.462671
     12          1           0       -3.354310    1.245158   -0.308327
     13          1           0       -4.871693   -0.587336    0.146924
     14          6           0        2.934451    0.276567    0.045736
     15          1           0        3.347689    1.295336    0.097198
     16          6           0        3.779936   -0.768222    0.018480
     17          1           0        3.434883   -1.807364   -0.032578
     18          1           0        4.865913   -0.620977    0.046598
     19          6           0        0.694396    1.425077    0.038411
     20          1           0        1.231300    2.383064    0.072099
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2153429      0.6969780      0.5998384
 Leave Link  202 at Mon Sep  1 17:14:58 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.7162102789 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=   20 SFac= 1.00D+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 17:14:58 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:14:59 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:14:59 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000841    0.000068   -0.000678 Ang=   0.12 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.202999979734    
 Leave Link  401 at Mon Sep  1 17:15:00 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.253475552737    
 DIIS: error= 1.93D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.253475552737     IErMin= 1 ErrMin= 1.93D-02
 ErrMax= 1.93D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 1.50D-02
 IDIUse=3 WtCom= 8.07D-01 WtEn= 1.93D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.42D-03 MaxDP=1.29D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.251386742192     Delta-E=        0.002088810545 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 2.03D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.253475552737     IErMin= 1 ErrMin= 1.93D-02
 ErrMax= 2.03D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D-02 BMatP= 1.50D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.719D+00 0.281D+00
 Coeff:      0.719D+00 0.281D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.44D-03 MaxDP=1.18D-01 DE= 2.09D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302302479756     Delta-E=       -0.050915737564 Rises=F Damp=F
 DIIS: error= 3.10D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302302479756     IErMin= 3 ErrMin= 3.10D-03
 ErrMax= 3.10D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-03 BMatP= 1.50D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-01 0.153D+00 0.885D+00
 Coeff:     -0.379D-01 0.153D+00 0.885D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.32D-03 MaxDP=2.29D-02 DE=-5.09D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.303652842257     Delta-E=       -0.001350362501 Rises=F Damp=F
 DIIS: error= 3.91D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.303652842257     IErMin= 3 ErrMin= 3.10D-03
 ErrMax= 3.91D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.59D-04 BMatP= 1.56D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-01 0.762D-01 0.541D+00 0.419D+00
 Coeff:     -0.367D-01 0.762D-01 0.541D+00 0.419D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.35D-04 MaxDP=1.52D-02 DE=-1.35D-03 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.304593399438     Delta-E=       -0.000940557180 Rises=F Damp=F
 DIIS: error= 6.91D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.304593399438     IErMin= 5 ErrMin= 6.91D-04
 ErrMax= 6.91D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-05 BMatP= 7.59D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.640D-02 0.476D-02 0.657D-01 0.163D+00 0.773D+00
 Coeff:     -0.640D-02 0.476D-02 0.657D-01 0.163D+00 0.773D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=2.66D-03 DE=-9.41D-04 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.304616925033     Delta-E=       -0.000023525595 Rises=F Damp=F
 DIIS: error= 2.08D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.304616925033     IErMin= 6 ErrMin= 2.08D-04
 ErrMax= 2.08D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-06 BMatP= 2.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-02-0.504D-03 0.141D-01 0.753D-01 0.439D+00 0.474D+00
 Coeff:     -0.202D-02-0.504D-03 0.141D-01 0.753D-01 0.439D+00 0.474D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.94D-05 MaxDP=7.76D-04 DE=-2.35D-05 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.304620814809     Delta-E=       -0.000003889776 Rises=F Damp=F
 DIIS: error= 2.46D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.304620814809     IErMin= 7 ErrMin= 2.46D-05
 ErrMax= 2.46D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-08 BMatP= 3.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-03-0.298D-03 0.237D-02 0.194D-01 0.114D+00 0.155D+00
 Coeff-Com:  0.709D+00
 Coeff:     -0.463D-03-0.298D-03 0.237D-02 0.194D-01 0.114D+00 0.155D+00
 Coeff:      0.709D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=7.27D-06 MaxDP=1.26D-04 DE=-3.89D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   8  Pass 1  IDiag  1:
 E= -382.304575277121     Delta-E=        0.000045537688 Rises=F Damp=F
 DIIS: error= 1.69D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.304575277121     IErMin= 1 ErrMin= 1.69D-05
 ErrMax= 1.69D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-08 BMatP= 2.04D-08
 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=7.27D-06 MaxDP=1.26D-04 DE= 4.55D-05 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.304575230595     Delta-E=        0.000000046526 Rises=F Damp=F
 DIIS: error= 3.24D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.304575277121     IErMin= 1 ErrMin= 1.69D-05
 ErrMax= 3.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.56D-08 BMatP= 2.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.626D+00 0.374D+00
 Coeff:      0.626D+00 0.374D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.38D-06 MaxDP=1.02D-04 DE= 4.65D-08 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.304575306420     Delta-E=       -0.000000075825 Rises=F Damp=F
 DIIS: error= 3.49D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.304575306420     IErMin= 3 ErrMin= 3.49D-06
 ErrMax= 3.49D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.90D-10 BMatP= 2.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D+00 0.147D+00 0.646D+00
 Coeff:      0.207D+00 0.147D+00 0.646D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=7.23D-07 MaxDP=1.51D-05 DE=-7.58D-08 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.304575306777     Delta-E=       -0.000000000357 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.304575306777     IErMin= 4 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-10 BMatP= 4.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.686D-02 0.107D-01 0.409D+00 0.587D+00
 Coeff:     -0.686D-02 0.107D-01 0.409D+00 0.587D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.49D-07 MaxDP=6.77D-06 DE=-3.57D-10 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.304575307040     Delta-E=       -0.000000000263 Rises=F Damp=F
 DIIS: error= 3.69D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.304575307040     IErMin= 5 ErrMin= 3.69D-07
 ErrMax= 3.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.98D-12 BMatP= 2.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-01-0.477D-03 0.199D+00 0.326D+00 0.488D+00
 Coeff:     -0.125D-01-0.477D-03 0.199D+00 0.326D+00 0.488D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=7.80D-08 MaxDP=1.14D-06 DE=-2.63D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.304575307051     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 5.76D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.304575307051     IErMin= 6 ErrMin= 5.76D-08
 ErrMax= 5.76D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-13 BMatP= 9.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-02-0.731D-03 0.533D-01 0.916D-01 0.181D+00 0.680D+00
 Coeff:     -0.421D-02-0.731D-03 0.533D-01 0.916D-01 0.181D+00 0.680D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.87D-07 DE=-1.07D-11 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.304575307054     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.17D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.304575307054     IErMin= 7 ErrMin= 2.17D-08
 ErrMax= 2.17D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.30D-14 BMatP= 1.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-04-0.299D-03-0.728D-02-0.104D-01 0.337D-02 0.302D+00
 Coeff-Com:  0.713D+00
 Coeff:      0.316D-04-0.299D-03-0.728D-02-0.104D-01 0.337D-02 0.302D+00
 Coeff:      0.713D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.73D-09 MaxDP=6.73D-08 DE=-3.41D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.304575307     A.U. after   14 cycles
            NFock= 14  Conv=0.47D-08     -V/T= 2.0172
 KE= 3.758473351813D+02 PE=-1.776066570003D+03 EE= 5.721984492355D+02
 Leave Link  502 at Mon Sep  1 17:15:12 2014, MaxMem=   131072000 cpu:        12.9
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:15:13 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 17:15:13 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:15:16 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.85305478D-02 1.28983008D-02 1.77355562D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000329279   -0.000672741   -0.000217692
      2        6          -0.000817630   -0.000081013    0.000126424
      3        6          -0.004595269    0.002508874    0.004306926
      4        6           0.012412719   -0.005084407   -0.019251864
      5        6          -0.001210892    0.001493076    0.003869126
      6        1           0.000237918    0.000187055   -0.000290369
      7        1          -0.000057216    0.000465895    0.000072921
      8        1           0.000048694   -0.000059233    0.000314489
      9        6          -0.012203508    0.004905602    0.022971529
     10        6          -0.000109537   -0.003252461   -0.004881076
     11        1           0.002536167    0.000321532   -0.000363762
     12        1           0.003461372   -0.002075597   -0.006206873
     13        1           0.000263361    0.000257093   -0.001376906
     14        6           0.000094218   -0.000056184   -0.000100363
     15        1          -0.000102791    0.000050454   -0.000061652
     16        6          -0.000057186    0.000062449    0.000032563
     17        1           0.000088072   -0.000018175    0.000085895
     18        1          -0.000019293    0.000030512   -0.000015796
     19        6           0.000304418    0.000811474    0.001097820
     20        1           0.000055663    0.000205796   -0.000111339
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.022971529 RMS     0.004860868
 Leave Link  716 at Mon Sep  1 17:15:16 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006802794 RMS     0.001611464
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point     8 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12177D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00238   0.01545   0.01655   0.01810   0.01924
     Eigenvalues ---    0.01964   0.01987   0.02002   0.02129   0.02430
     Eigenvalues ---    0.02462   0.02779   0.02888   0.03485   0.04111
     Eigenvalues ---    0.04346   0.13867   0.13974   0.14887   0.15660
     Eigenvalues ---    0.15992   0.16001   0.16008   0.16030   0.16112
     Eigenvalues ---    0.16183   0.18693   0.21523   0.22000   0.22640
     Eigenvalues ---    0.23462   0.24036   0.25265   0.32534   0.33523
     Eigenvalues ---    0.33643   0.33838   0.33931   0.33977   0.34103
     Eigenvalues ---    0.34117   0.34160   0.34256   0.35146   0.35592
     Eigenvalues ---    0.36603   0.40500   0.40646   0.43273   0.46453
     Eigenvalues ---    0.48786   0.56415   0.631951000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.71157425D-03 EMin= 2.38435613D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05299252 RMS(Int)=  0.00583940
 Iteration  2 RMS(Cart)=  0.00903847 RMS(Int)=  0.00075064
 Iteration  3 RMS(Cart)=  0.00010088 RMS(Int)=  0.00074586
 Iteration  4 RMS(Cart)=  0.00000009 RMS(Int)=  0.00074586
 Iteration  1 RMS(Cart)=  0.00010551 RMS(Int)=  0.00006725
 Iteration  2 RMS(Cart)=  0.00005798 RMS(Int)=  0.00007511
 Iteration  3 RMS(Cart)=  0.00003187 RMS(Int)=  0.00008491
 Iteration  4 RMS(Cart)=  0.00001752 RMS(Int)=  0.00009143
 Iteration  5 RMS(Cart)=  0.00000963 RMS(Int)=  0.00009529
 Iteration  6 RMS(Cart)=  0.00000529 RMS(Int)=  0.00009747
 Iteration  7 RMS(Cart)=  0.00000291 RMS(Int)=  0.00009869
 Iteration  8 RMS(Cart)=  0.00000160 RMS(Int)=  0.00009937
 Iteration  9 RMS(Cart)=  0.00000088 RMS(Int)=  0.00009974
 ITry= 1 IFail=0 DXMaxC= 3.22D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68622   0.00104   0.00000   0.00246   0.00227   2.68850
    R2        2.83000  -0.00007   0.00000  -0.00017  -0.00017   2.82983
    R3        2.68259   0.00169   0.00000   0.00334   0.00317   2.68576
    R4        2.64812  -0.00010   0.00000  -0.00088  -0.00088   2.64724
    R5        2.07452  -0.00013   0.00000  -0.00011  -0.00011   2.07442
    R6        2.69176  -0.00136   0.00000  -0.00278  -0.00260   2.68916
    R7        2.07503   0.00020   0.00000  -0.00015  -0.00015   2.07488
    R8        2.68804  -0.00054   0.00000  -0.00392  -0.00373   2.68431
    R9        2.83139  -0.00073   0.00000   0.00015   0.00015   2.83153
   R10        2.07606   0.00014   0.00000   0.00046   0.00046   2.07652
   R11        2.65158  -0.00043   0.00000  -0.00019  -0.00018   2.65140
   R12        2.54707  -0.00255   0.00000  -0.00489  -0.00489   2.54218
   R13        2.08104  -0.00022   0.00000  -0.00069  -0.00069   2.08035
   R14        2.07786  -0.00232   0.00000  -0.00623  -0.00623   2.07163
   R15        2.07165   0.00020   0.00000  -0.00008  -0.00008   2.07157
   R16        2.07982  -0.00013   0.00000  -0.00039  -0.00039   2.07943
   R17        2.54038  -0.00010   0.00000  -0.00004  -0.00004   2.54034
   R18        2.07137  -0.00012   0.00000  -0.00032  -0.00032   2.07106
   R19        2.07166  -0.00004   0.00000  -0.00010  -0.00010   2.07156
   R20        2.07624  -0.00010   0.00000  -0.00037  -0.00037   2.07587
    A1        2.14838  -0.00032   0.00000  -0.00269  -0.00258   2.14580
    A2        2.05296   0.00047   0.00000   0.00345   0.00320   2.05617
    A3        2.08173  -0.00014   0.00000  -0.00066  -0.00055   2.08118
    A4        2.11421  -0.00042   0.00000  -0.00164  -0.00169   2.11251
    A5        2.08798   0.00036   0.00000   0.00035   0.00038   2.08836
    A6        2.08094   0.00006   0.00000   0.00129   0.00132   2.08225
    A7        2.11948  -0.00115   0.00000  -0.00567  -0.00537   2.11411
    A8        2.07835   0.00100   0.00000   0.00561   0.00541   2.08377
    A9        2.08530   0.00014   0.00000   0.00020   0.00000   2.08530
   A10        2.04271   0.00298   0.00000   0.01479   0.01366   2.05636
   A11        2.14609  -0.00311   0.00000  -0.00420  -0.00624   2.13986
   A12        2.08012   0.00077   0.00000   0.00658   0.00459   2.08471
   A13        2.07636   0.00095   0.00000   0.00506   0.00489   2.08125
   A14        2.11980  -0.00155   0.00000  -0.00804  -0.00770   2.11211
   A15        2.08696   0.00060   0.00000   0.00297   0.00279   2.08975
   A16        2.19626  -0.00038   0.00000   0.00581   0.00243   2.19869
   A17        2.00804  -0.00162   0.00000  -0.00294  -0.00645   2.00159
   A18        2.04615   0.00369   0.00000   0.03359   0.03033   2.07647
   A19        2.14406  -0.00090   0.00000  -0.00647  -0.00650   2.13756
   A20        2.11361   0.00054   0.00000   0.00466   0.00463   2.11824
   A21        2.02552   0.00037   0.00000   0.00181   0.00178   2.02730
   A22        1.99686   0.00003   0.00000  -0.00026  -0.00026   1.99660
   A23        2.21006  -0.00007   0.00000   0.00025   0.00025   2.21032
   A24        2.07626   0.00004   0.00000   0.00001   0.00001   2.07627
   A25        2.14094  -0.00003   0.00000   0.00003   0.00003   2.14097
   A26        2.11545   0.00004   0.00000   0.00011   0.00011   2.11556
   A27        2.02680   0.00000   0.00000  -0.00014  -0.00014   2.02666
   A28        2.11405  -0.00021   0.00000   0.00030   0.00027   2.11432
   A29        2.07924   0.00030   0.00000   0.00129   0.00130   2.08054
   A30        2.08985  -0.00008   0.00000  -0.00156  -0.00155   2.08830
    D1       -3.13953  -0.00005   0.00000  -0.00149  -0.00146  -3.14100
    D2       -0.01009   0.00013   0.00000  -0.00117  -0.00123  -0.01132
    D3       -0.01453   0.00031   0.00000   0.00552   0.00551  -0.00902
    D4        3.11491   0.00048   0.00000   0.00583   0.00574   3.12065
    D5        3.13335   0.00016   0.00000   0.00198   0.00196   3.13531
    D6       -0.00813   0.00012   0.00000   0.00075   0.00073  -0.00740
    D7        0.00861  -0.00021   0.00000  -0.00517  -0.00515   0.00347
    D8       -3.13287  -0.00024   0.00000  -0.00640  -0.00637  -3.13924
    D9        0.01498  -0.00049   0.00000  -0.01147  -0.01143   0.00355
   D10       -3.11563  -0.00055   0.00000  -0.01453  -0.01454  -3.13017
   D11        3.14063  -0.00015   0.00000  -0.00477  -0.00474   3.13589
   D12        0.01003  -0.00021   0.00000  -0.00783  -0.00785   0.00218
   D13       -0.03604   0.00092   0.00000   0.02368   0.02355  -0.01249
   D14        3.11647   0.00074   0.00000   0.00844   0.00824   3.12471
   D15        3.11765   0.00074   0.00000   0.02337   0.02333   3.14098
   D16       -0.01303   0.00056   0.00000   0.00813   0.00802  -0.00501
   D17        0.08312  -0.00170   0.00000  -0.04430  -0.04463   0.03849
   D18        3.04224   0.00247   0.00000   0.06524   0.06522   3.10746
   D19       -3.06943  -0.00152   0.00000  -0.02897  -0.02928  -3.09871
   D20       -0.11030   0.00266   0.00000   0.08057   0.08057  -0.02973
   D21        3.07128   0.00151   0.00000   0.03925   0.03968   3.11097
   D22       -0.08269   0.00154   0.00000   0.03842   0.03877  -0.04392
   D23        0.10497  -0.00206   0.00000  -0.06476  -0.06535   0.03962
   D24       -3.04900  -0.00204   0.00000  -0.06558  -0.06627  -3.11527
   D25        0.52360  -0.00680   0.00000   0.00000   0.00001   0.52360
   D26       -2.89926   0.00088   0.00000   0.15840   0.15757  -2.74169
   D27       -2.80419  -0.00234   0.00000   0.11256   0.11245  -2.69174
   D28        0.05614   0.00534   0.00000   0.27097   0.27001   0.32615
   D29        0.03519  -0.00056   0.00000  -0.01162  -0.01163   0.02356
   D30       -3.11745  -0.00050   0.00000  -0.00852  -0.00849  -3.12594
   D31       -3.11885  -0.00053   0.00000  -0.01244  -0.01254  -3.13139
   D32        0.01169  -0.00047   0.00000  -0.00934  -0.00940   0.00229
   D33       -0.14342   0.00269   0.00000   0.07748   0.07852  -0.06490
   D34        2.99820   0.00478   0.00000   0.09234   0.09337   3.09157
   D35       -2.99829  -0.00437   0.00000  -0.07867  -0.07970  -3.07799
   D36        0.14333  -0.00228   0.00000  -0.06381  -0.06485   0.07848
   D37        0.00000   0.00000   0.00000   0.00089   0.00089   0.00088
   D38        3.14153   0.00001   0.00000   0.00044   0.00044  -3.14122
   D39       -3.14148  -0.00004   0.00000  -0.00039  -0.00039   3.14131
   D40        0.00005  -0.00002   0.00000  -0.00084  -0.00084  -0.00079
         Item               Value     Threshold  Converged?
 Maximum Force            0.006019     0.000450     NO 
 RMS     Force            0.001218     0.000300     NO 
 Maximum Displacement     0.322173     0.001800     NO 
 RMS     Displacement     0.061002     0.001200     NO 
 Predicted change in Energy=-2.180608D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:15:16 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        0.334787   -1.412102    0.155137
      2          6           0       -0.705817   -0.765165   -0.567819
      3          6           0       -0.785254    0.632297   -0.624352
      4          6           0        0.162568    1.450969    0.051264
      5          6           0        1.220320    0.805554    0.745780
      6          1           0       -1.453317   -1.367773   -1.099917
      7          1           0       -1.590503    1.103261   -1.203428
      8          1           0        1.981732    1.415695    1.251190
      9          6           0        0.134310    2.947310   -0.021676
     10          6           0       -0.961876    3.710036   -0.184051
     11          1           0       -1.958977    3.281942   -0.339960
     12          1           0        1.097372    3.436226    0.191396
     13          1           0       -0.901022    4.804567   -0.180803
     14          6           0        0.460928   -2.901658    0.243267
     15          1           0        1.321536   -3.250800    0.833441
     16          6           0       -0.357272   -3.810529   -0.314963
     17          1           0       -1.231388   -3.530715   -0.913916
     18          1           0       -0.180369   -4.885401   -0.192231
     19          6           0        1.296334   -0.594066    0.807954
     20          1           0        2.115906   -1.069646    1.363687
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422691   0.000000
     3  C    2.457979   1.400858   0.000000
     4  C    2.870127   2.459391   1.423042   0.000000
     5  C    2.459883   2.811174   2.435078   1.420476   0.000000
     6  H    2.185050   1.097735   2.161654   3.446971   3.908744
     7  H    3.446664   2.162795   1.097981   2.183670   3.433477
     8  H    3.451115   3.909969   3.433305   2.179546   1.098845
     9  C    4.367599   3.845328   2.562831   1.498384   2.521017
    10  C    5.294590   4.498918   3.114087   2.534390   3.750011
    11  H    5.247907   4.242806   2.911894   2.829571   4.173639
    12  H    4.908068   4.634606   3.474441   2.198804   2.691262
    13  H    6.347209   5.586573   4.197378   3.525862   4.620689
    14  C    1.497483   2.565884   3.846371   4.367064   3.817410
    15  H    2.194215   3.500296   4.652114   4.905267   4.058563
    16  C    2.540156   3.075657   4.474102   5.299785   4.992214
    17  H    2.843291   2.836244   4.196850   5.262307   5.250590
    18  H    3.528435   4.170553   5.567549   6.350314   5.935382
    19  C    1.421241   2.435290   2.808643   2.457677   1.403061
    20  H    2.179508   3.433008   3.907126   3.448403   2.168007
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.477003   0.000000
     8  H    5.007490   4.345529   0.000000
     9  C    4.722616   2.787837   2.716431   0.000000
    10  C    5.183095   2.868724   3.998593   1.345266   0.000000
    11  H    4.738467   2.372341   4.641532   2.143627   1.096259
    12  H    5.590340   3.822686   2.446998   1.100875   2.111027
    13  H    6.264789   3.901386   4.673899   2.132286   1.096227
    14  C    2.796655   4.726592   4.687035   5.864069   6.776538
    15  H    3.870849   5.620201   4.731443   6.368461   7.396114
    16  C    2.790076   5.143497   5.936093   6.782039   7.545965
    17  H    2.182240   4.656878   6.283216   6.680272   7.282432
    18  H    3.849415   6.234987   6.816301   7.840885   8.630896
    19  C    3.434993   3.906457   2.169186   3.818367   4.960734
    20  H    4.347135   5.004905   2.491501   4.688484   5.891824
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106028   0.000000
    13  H    1.860911   2.450402   0.000000
    14  C    6.665809   6.369971   7.837133   0.000000
    15  H    7.403739   6.721517   8.417684   1.100387   0.000000
    16  C    7.271123   7.408633   8.633282   1.344291   2.109627
    17  H    6.875399   7.428533   8.373980   2.144462   3.106289
    18  H    8.360069   8.427886   9.716736   2.129825   2.445331
    19  C    5.190202   4.082032   5.911959   2.518285   2.656976
    20  H    6.200274   4.765979   6.781865   2.711192   2.381096
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095956   0.000000
    18  H    1.096224   1.860281   0.000000
    19  C    3.786950   4.240062   4.647212   0.000000
    20  H    4.055480   4.738008   4.717388   1.098505   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.86D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.433305    0.217566    0.013292
      2          6           0        0.710841   -1.003616   -0.090679
      3          6           0       -0.689171   -1.012765   -0.138518
      4          6           0       -1.435550    0.196871   -0.069608
      5          6           0       -0.713646    1.418183    0.001123
      6          1           0        1.256543   -1.954516   -0.145639
      7          1           0       -1.218802   -1.969715   -0.234956
      8          1           0       -1.266114    2.367724    0.025836
      9          6           0       -2.930814    0.229268   -0.160649
     10          6           0       -3.768282   -0.743783    0.241296
     11          1           0       -3.410922   -1.703645    0.632118
     12          1           0       -3.350749    1.193250   -0.486717
     13          1           0       -4.855989   -0.621246    0.181359
     14          6           0        2.928643    0.277120    0.066882
     15          1           0        3.340633    1.294783    0.140896
     16          6           0        3.774817   -0.766944    0.034636
     17          1           0        3.430994   -1.805034   -0.037976
     18          1           0        4.860218   -0.620101    0.079899
     19          6           0        0.688327    1.427171    0.055620
     20          1           0        1.223367    2.384071    0.124816
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1841280      0.6994247      0.6025335
 Leave Link  202 at Mon Sep  1 17:15:16 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.9444422248 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=   20 SFac= 1.00D+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 17:15:16 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:15:16 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:15:17 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000794   -0.000101   -0.000556 Ang=   0.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.205318075015    
 Leave Link  401 at Mon Sep  1 17:15:17 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.299418172574    
 DIIS: error= 5.65D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299418172574     IErMin= 1 ErrMin= 5.65D-03
 ErrMax= 5.65D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 2.09D-03
 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.65D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 GapD=    0.506 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.30D-03 MaxDP=3.72D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306722006720     Delta-E=       -0.007303834146 Rises=F Damp=F
 DIIS: error= 7.33D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306722006720     IErMin= 2 ErrMin= 7.33D-04
 ErrMax= 7.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 2.09D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03
 Coeff-Com: -0.113D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.112D+00 0.111D+01
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.21D-04 MaxDP=5.29D-03 DE=-7.30D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306829427730     Delta-E=       -0.000107421010 Rises=F Damp=F
 DIIS: error= 3.77D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306829427730     IErMin= 3 ErrMin= 3.77D-04
 ErrMax= 3.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 3.16D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03
 Coeff-Com: -0.608D-01 0.571D+00 0.490D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.605D-01 0.568D+00 0.492D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=9.26D-05 MaxDP=2.74D-03 DE=-1.07D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306841071894     Delta-E=       -0.000011644164 Rises=F Damp=F
 DIIS: error= 1.71D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306841071894     IErMin= 4 ErrMin= 1.71D-04
 ErrMax= 1.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 1.10D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03
 Coeff-Com: -0.576D-02 0.378D-01 0.293D+00 0.674D+00
 Coeff-En:   0.000D+00 0.000D+00 0.170D+00 0.830D+00
 Coeff:     -0.575D-02 0.378D-01 0.293D+00 0.675D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.15D-05 MaxDP=8.94D-04 DE=-1.16D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.306843454621     Delta-E=       -0.000002382727 Rises=F Damp=F
 DIIS: error= 5.36D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306843454621     IErMin= 5 ErrMin= 5.36D-05
 ErrMax= 5.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 1.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-03-0.613D-02 0.127D+00 0.343D+00 0.536D+00
 Coeff:     -0.214D-03-0.613D-02 0.127D+00 0.343D+00 0.536D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=8.47D-06 MaxDP=1.61D-04 DE=-2.38D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.306805802399     Delta-E=        0.000037652222 Rises=F Damp=F
 DIIS: error= 2.03D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306805802399     IErMin= 1 ErrMin= 2.03D-05
 ErrMax= 2.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=8.47D-06 MaxDP=1.61D-04 DE= 3.77D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306805787760     Delta-E=        0.000000014640 Rises=F Damp=F
 DIIS: error= 3.28D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306805802399     IErMin= 1 ErrMin= 2.03D-05
 ErrMax= 3.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 1.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.600D+00 0.400D+00
 Coeff:      0.600D+00 0.400D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.53D-06 MaxDP=6.66D-05 DE= 1.46D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306805818364     Delta-E=       -0.000000030604 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306805818364     IErMin= 3 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 1.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D+00 0.127D+00 0.753D+00
 Coeff:      0.121D+00 0.127D+00 0.753D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=6.27D-07 MaxDP=1.38D-05 DE=-3.06D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306805818468     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 2.17D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306805818468     IErMin= 4 ErrMin= 2.17D-06
 ErrMax= 2.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-01 0.238D-01 0.512D+00 0.475D+00
 Coeff:     -0.109D-01 0.238D-01 0.512D+00 0.475D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.13D-07 MaxDP=7.67D-06 DE=-1.04D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306805818752     Delta-E=       -0.000000000284 Rises=F Damp=F
 DIIS: error= 2.05D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306805818752     IErMin= 5 ErrMin= 2.05D-07
 ErrMax= 2.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-12 BMatP= 2.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.885D-02 0.564D-02 0.191D+00 0.203D+00 0.609D+00
 Coeff:     -0.885D-02 0.564D-02 0.191D+00 0.203D+00 0.609D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=5.05D-08 MaxDP=1.03D-06 DE=-2.84D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306805818757     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306805818757     IErMin= 6 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-13 BMatP= 2.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-02 0.307D-03 0.445D-01 0.577D-01 0.340D+00 0.561D+00
 Coeff:     -0.365D-02 0.307D-03 0.445D-01 0.577D-01 0.340D+00 0.561D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=3.73D-07 DE=-5.23D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.306805818756     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306805818757     IErMin= 7 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-14 BMatP= 5.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.622D-03-0.471D-03-0.131D-02 0.413D-02 0.819D-01 0.228D+00
 Coeff-Com:  0.689D+00
 Coeff:     -0.622D-03-0.471D-03-0.131D-02 0.413D-02 0.819D-01 0.228D+00
 Coeff:      0.689D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=4.31D-09 MaxDP=7.80D-08 DE= 7.96D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306805819     A.U. after   12 cycles
            NFock= 12  Conv=0.43D-08     -V/T= 2.0172
 KE= 3.758479761587D+02 PE=-1.776521145081D+03 EE= 5.724219208788D+02
 Leave Link  502 at Mon Sep  1 17:15:29 2014, MaxMem=   131072000 cpu:        11.8
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:15:29 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 17:15:29 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:15:32 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.53840043D-02 1.41958199D-02 2.49258252D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000309312    0.000234656   -0.000142325
      2        6           0.000500773   -0.001002751    0.000228206
      3        6          -0.001705491    0.001964494    0.002690054
      4        6           0.003746725   -0.002133813   -0.007826492
      5        6          -0.000594709    0.000312062    0.001114802
      6        1           0.000022303    0.000064331    0.000079079
      7        1          -0.000061592    0.000392366    0.000131308
      8        1          -0.000110223   -0.000104312   -0.000166234
      9        6          -0.003701161    0.002712836    0.009032799
     10        6           0.001829217   -0.001653559   -0.003516557
     11        1          -0.000049095   -0.000482443   -0.000109337
     12        1           0.000244983    0.000070556   -0.001554460
     13        1           0.000116506    0.000144431    0.000006812
     14        6           0.000050107   -0.000136926    0.000064612
     15        1           0.000028676   -0.000057617    0.000004249
     16        6           0.000079069    0.000053395    0.000032192
     17        1          -0.000004324    0.000002375    0.000014484
     18        1          -0.000002583    0.000006707    0.000006664
     19        6          -0.000108260   -0.000177493   -0.000055837
     20        1           0.000028388   -0.000209294   -0.000034021
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009032799 RMS     0.001920287
 Leave Link  716 at Mon Sep  1 17:15:32 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003471539 RMS     0.000728651
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point     8 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .48604D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -2.23D-03 DEPred=-2.18D-03 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 4.06D-01 DXNew= 3.1715D+00 1.2185D+00
 Trust test= 1.02D+00 RLast= 4.06D-01 DXMaxT set to 1.89D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00238   0.01523   0.01648   0.01782   0.01923
     Eigenvalues ---    0.01962   0.01975   0.01996   0.02129   0.02374
     Eigenvalues ---    0.02444   0.02777   0.02887   0.03486   0.04110
     Eigenvalues ---    0.04337   0.13913   0.14079   0.15065   0.15663
     Eigenvalues ---    0.15992   0.16001   0.16008   0.16034   0.16134
     Eigenvalues ---    0.16180   0.18791   0.21557   0.21996   0.22698
     Eigenvalues ---    0.23435   0.24026   0.25295   0.32543   0.33556
     Eigenvalues ---    0.33643   0.33838   0.33932   0.33975   0.34103
     Eigenvalues ---    0.34118   0.34158   0.34319   0.35130   0.35553
     Eigenvalues ---    0.36646   0.40447   0.40686   0.43279   0.46540
     Eigenvalues ---    0.48789   0.56416   0.629721000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-8.18961741D-05 EMin= 2.38406784D-03
 Quartic linear search produced a step of  0.26362.
 Iteration  1 RMS(Cart)=  0.02109478 RMS(Int)=  0.00042038
 Iteration  2 RMS(Cart)=  0.00049226 RMS(Int)=  0.00025780
 Iteration  3 RMS(Cart)=  0.00000026 RMS(Int)=  0.00025780
 Iteration  1 RMS(Cart)=  0.00003435 RMS(Int)=  0.00002171
 Iteration  2 RMS(Cart)=  0.00001890 RMS(Int)=  0.00002425
 Iteration  3 RMS(Cart)=  0.00001040 RMS(Int)=  0.00002741
 Iteration  4 RMS(Cart)=  0.00000572 RMS(Int)=  0.00002952
 Iteration  5 RMS(Cart)=  0.00000315 RMS(Int)=  0.00003077
 Iteration  6 RMS(Cart)=  0.00000173 RMS(Int)=  0.00003148
 Iteration  7 RMS(Cart)=  0.00000095 RMS(Int)=  0.00003188
 ITry= 1 IFail=0 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68850  -0.00022   0.00060  -0.00154  -0.00101   2.68749
    R2        2.82983   0.00015  -0.00004   0.00079   0.00074   2.83057
    R3        2.68576  -0.00012   0.00083  -0.00130  -0.00053   2.68523
    R4        2.64724   0.00094  -0.00023   0.00268   0.00245   2.64969
    R5        2.07442  -0.00009  -0.00003  -0.00020  -0.00023   2.07419
    R6        2.68916  -0.00130  -0.00068  -0.00291  -0.00354   2.68562
    R7        2.07488   0.00014  -0.00004   0.00005   0.00002   2.07490
    R8        2.68431  -0.00004  -0.00098  -0.00003  -0.00095   2.68336
    R9        2.83153   0.00063   0.00004   0.00472   0.00476   2.83630
   R10        2.07652  -0.00021   0.00012  -0.00079  -0.00067   2.07585
   R11        2.65140   0.00031  -0.00005   0.00092   0.00088   2.65228
   R12        2.54218  -0.00224  -0.00129  -0.00331  -0.00460   2.53758
   R13        2.08035  -0.00005  -0.00018  -0.00008  -0.00027   2.08009
   R14        2.07163   0.00025  -0.00164   0.00236   0.00071   2.07234
   R15        2.07157   0.00015  -0.00002   0.00030   0.00028   2.07184
   R16        2.07943   0.00004  -0.00010   0.00024   0.00014   2.07957
   R17        2.54034  -0.00011  -0.00001  -0.00024  -0.00025   2.54009
   R18        2.07106   0.00000  -0.00008   0.00009   0.00001   2.07106
   R19        2.07156  -0.00001  -0.00003  -0.00001  -0.00004   2.07153
   R20        2.07587   0.00009  -0.00010   0.00042   0.00032   2.07619
    A1        2.14580   0.00021  -0.00068   0.00128   0.00064   2.14644
    A2        2.05617  -0.00001   0.00084  -0.00040   0.00036   2.05652
    A3        2.08118  -0.00020  -0.00014  -0.00086  -0.00097   2.08021
    A4        2.11251   0.00002  -0.00045   0.00049   0.00003   2.11254
    A5        2.08836   0.00002   0.00010  -0.00022  -0.00012   2.08824
    A6        2.08225  -0.00003   0.00035  -0.00024   0.00012   2.08237
    A7        2.11411  -0.00025  -0.00142  -0.00020  -0.00151   2.11260
    A8        2.08377   0.00051   0.00143   0.00156   0.00293   2.08669
    A9        2.08530  -0.00025   0.00000  -0.00135  -0.00142   2.08389
   A10        2.05636   0.00055   0.00360  -0.00017   0.00302   2.05938
   A11        2.13986  -0.00162  -0.00164  -0.00397  -0.00632   2.13353
   A12        2.08471   0.00118   0.00121   0.00433   0.00486   2.08957
   A13        2.08125   0.00011   0.00129  -0.00060   0.00063   2.08187
   A14        2.11211  -0.00024  -0.00203   0.00041  -0.00151   2.11060
   A15        2.08975   0.00013   0.00074   0.00027   0.00094   2.09069
   A16        2.19869  -0.00158   0.00064  -0.00872  -0.00926   2.18943
   A17        2.00159   0.00093  -0.00170   0.00928   0.00637   2.00796
   A18        2.07647   0.00092   0.00799  -0.00005   0.00679   2.08326
   A19        2.13756  -0.00050  -0.00171  -0.00247  -0.00420   2.13336
   A20        2.11824   0.00014   0.00122   0.00078   0.00199   2.12022
   A21        2.02730   0.00036   0.00047   0.00182   0.00227   2.02957
   A22        1.99660   0.00006  -0.00007   0.00038   0.00031   1.99691
   A23        2.21032  -0.00002   0.00007  -0.00001   0.00006   2.21037
   A24        2.07627  -0.00004   0.00000  -0.00037  -0.00037   2.07590
   A25        2.14097   0.00000   0.00001   0.00001   0.00002   2.14098
   A26        2.11556   0.00000   0.00003  -0.00004  -0.00001   2.11555
   A27        2.02666   0.00000  -0.00004   0.00003  -0.00001   2.02665
   A28        2.11432  -0.00003   0.00007   0.00000   0.00006   2.11439
   A29        2.08054  -0.00018   0.00034  -0.00172  -0.00137   2.07917
   A30        2.08830   0.00021  -0.00041   0.00173   0.00133   2.08962
    D1       -3.14100  -0.00003  -0.00039  -0.00082  -0.00119   3.14100
    D2       -0.01132   0.00013  -0.00033   0.00276   0.00241  -0.00891
    D3       -0.00902   0.00011   0.00145   0.00081   0.00228  -0.00674
    D4        3.12065   0.00027   0.00151   0.00440   0.00588   3.12653
    D5        3.13531   0.00006   0.00052   0.00482   0.00533   3.14064
    D6       -0.00740   0.00007   0.00019   0.00492   0.00511  -0.00229
    D7        0.00347  -0.00008  -0.00136   0.00316   0.00181   0.00527
    D8       -3.13924  -0.00008  -0.00168   0.00327   0.00159  -3.13765
    D9        0.00355  -0.00011  -0.00301   0.00203  -0.00096   0.00259
   D10       -3.13017  -0.00020  -0.00383  -0.00069  -0.00453  -3.13470
   D11        3.13589   0.00003  -0.00125   0.00362   0.00238   3.13827
   D12        0.00218  -0.00006  -0.00207   0.00089  -0.00119   0.00098
   D13       -0.01249   0.00032   0.00621  -0.00078   0.00538  -0.00712
   D14        3.12471   0.00032   0.00217   0.00284   0.00493   3.12963
   D15        3.14098   0.00016   0.00615  -0.00435   0.00179  -3.14042
   D16       -0.00501   0.00016   0.00211  -0.00073   0.00134  -0.00367
   D17        0.03849  -0.00072  -0.01177  -0.00205  -0.01392   0.02457
   D18        3.10746   0.00094   0.01719   0.00126   0.01837   3.12584
   D19       -3.09871  -0.00072  -0.00772  -0.00568  -0.01348  -3.11219
   D20       -0.02973   0.00094   0.02124  -0.00237   0.01881  -0.01092
   D21        3.11097   0.00056   0.01046  -0.00226   0.00837   3.11933
   D22       -0.04392   0.00072   0.01022   0.00488   0.01523  -0.02869
   D23        0.03962  -0.00093  -0.01723  -0.00512  -0.02260   0.01701
   D24       -3.11527  -0.00077  -0.01747   0.00203  -0.01574  -3.13101
   D25        0.52360  -0.00347   0.00000   0.00000   0.00000   0.52360
   D26       -2.74169  -0.00085   0.04154   0.00509   0.04639  -2.69530
   D27       -2.69174  -0.00181   0.02964   0.00318   0.03275  -2.65899
   D28        0.32615   0.00082   0.07118   0.00827   0.07914   0.40529
   D29        0.02356  -0.00033  -0.00307  -0.00498  -0.00807   0.01550
   D30       -3.12594  -0.00024  -0.00224  -0.00226  -0.00448  -3.13043
   D31       -3.13139  -0.00016  -0.00331   0.00219  -0.00117  -3.13256
   D32        0.00229  -0.00008  -0.00248   0.00492   0.00241   0.00470
   D33       -0.06490   0.00127   0.02070   0.00522   0.02621  -0.03869
   D34        3.09157   0.00137   0.02461  -0.00532   0.01959   3.11116
   D35       -3.07799  -0.00145  -0.02101  -0.00062  -0.02193  -3.09991
   D36        0.07848  -0.00135  -0.01710  -0.01116  -0.02855   0.04993
   D37        0.00088  -0.00001   0.00023  -0.00074  -0.00051   0.00037
   D38       -3.14122   0.00000   0.00012   0.00049   0.00060  -3.14062
   D39        3.14131  -0.00001  -0.00010  -0.00063  -0.00073   3.14058
   D40       -0.00079   0.00001  -0.00022   0.00060   0.00038  -0.00041
         Item               Value     Threshold  Converged?
 Maximum Force            0.002240     0.000450     NO 
 RMS     Force            0.000486     0.000300     NO 
 Maximum Displacement     0.104046     0.001800     NO 
 RMS     Displacement     0.021211     0.001200     NO 
 Predicted change in Energy=-1.402113D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:15:33 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        0.335265   -1.409282    0.154086
      2          6           0       -0.698377   -0.759517   -0.575247
      3          6           0       -0.771553    0.639451   -0.634999
      4          6           0        0.179843    1.452517    0.038423
      5          6           0        1.225307    0.805656    0.748989
      6          1           0       -1.447564   -1.359986   -1.107137
      7          1           0       -1.573387    1.115644   -1.214554
      8          1           0        1.984349    1.413822    1.259552
      9          6           0        0.138747    2.951576   -0.023576
     10          6           0       -0.970152    3.694871   -0.168663
     11          1           0       -1.963148    3.246089   -0.291807
     12          1           0        1.106377    3.451312    0.136337
     13          1           0       -0.927937    4.790394   -0.177752
     14          6           0        0.454429   -2.899480    0.247567
     15          1           0        1.307660   -3.250839    0.847203
     16          6           0       -0.361926   -3.806516   -0.316005
     17          1           0       -1.229308   -3.524875   -0.923832
     18          1           0       -0.190929   -4.881721   -0.188094
     19          6           0        1.295373   -0.594673    0.812674
     20          1           0        2.106931   -1.074444    1.376834
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422159   0.000000
     3  C    2.458660   1.402154   0.000000
     4  C    2.868350   2.457835   1.421171   0.000000
     5  C    2.460089   2.811392   2.435261   1.419975   0.000000
     6  H    2.184397   1.097612   2.162789   3.445422   3.908894
     7  H    3.448388   2.165776   1.097990   2.181112   3.432824
     8  H    3.451297   3.909848   3.432779   2.179197   1.098493
     9  C    4.368898   3.844129   2.558985   1.500903   2.526349
    10  C    5.278320   4.481155   3.097177   2.528542   3.742952
    11  H    5.210950   4.210091   2.886562   2.813958   4.147917
    12  H    4.921413   4.636223   3.468161   2.205274   2.718268
    13  H    6.335754   5.568860   4.178978   3.523539   4.623142
    14  C    1.497875   2.566209   3.847856   4.365664   3.817554
    15  H    2.194834   3.500605   4.653430   4.903841   4.058520
    16  C    2.540431   3.076461   4.476179   5.298732   4.992560
    17  H    2.843506   2.837359   4.199354   5.261755   5.251377
    18  H    3.528710   4.171325   5.569577   6.349122   5.935495
    19  C    1.420962   2.434858   2.809093   2.456595   1.403526
    20  H    2.178538   3.432135   3.907759   3.448267   2.169384
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481153   0.000000
     8  H    5.007321   4.343685   0.000000
     9  C    4.720175   2.778574   2.723482   0.000000
    10  C    5.163356   2.847840   3.996506   1.342831   0.000000
    11  H    4.706009   2.354182   4.620244   2.139310   1.096636
    12  H    5.587256   3.802812   2.486727   1.100734   2.112893
    13  H    6.241870   3.872383   4.684922   2.131393   1.096373
    14  C    2.796935   4.729806   4.687147   5.865836   6.759301
    15  H    3.871179   5.622940   4.731491   6.371386   7.379926
    16  C    2.791059   5.148077   5.936271   6.782919   7.527448
    17  H    2.183570   4.662331   6.283748   6.680303   7.263758
    18  H    3.850504   6.239647   6.816258   7.841957   8.611939
    19  C    3.434397   3.906996   2.169894   3.822692   4.949325
    20  H    4.345812   5.005648   2.494043   4.695075   5.882463
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106027   0.000000
    13  H    1.862672   2.455652   0.000000
    14  C    6.625981   6.385136   7.824704   0.000000
    15  H    7.362445   6.742749   8.408915   1.100463   0.000000
    16  C    7.232133   7.418665   8.616632   1.344159   2.109347
    17  H    6.839878   7.432803   8.354110   2.144357   3.106101
    18  H    8.319423   8.439649   9.700159   2.129686   2.444869
    19  C    5.156480   4.106475   5.909568   2.517672   2.656419
    20  H    6.165785   4.798167   6.784061   2.708646   2.378243
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095960   0.000000
    18  H    1.096205   1.860261   0.000000
    19  C    3.786356   4.239758   4.646440   0.000000
    20  H    4.052798   4.735838   4.714288   1.098673   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.19D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.431057    0.217345    0.012816
      2          6           0        0.707193   -1.001739   -0.098508
      3          6           0       -0.693929   -1.008346   -0.151898
      4          6           0       -1.435488    0.202320   -0.087825
      5          6           0       -0.713863    1.422013    0.001250
      6          1           0        1.251435   -1.953447   -0.151464
      7          1           0       -1.227771   -1.962867   -0.249274
      8          1           0       -1.265275    2.371627    0.030640
      9          6           0       -2.934308    0.228178   -0.162508
     10          6           0       -3.752168   -0.748230    0.262850
     11          1           0       -3.372702   -1.688180    0.681312
     12          1           0       -3.366051    1.168564   -0.537858
     13          1           0       -4.842343   -0.648915    0.202113
     14          6           0        2.926570    0.274987    0.074033
     15          1           0        3.339506    1.291525    0.158598
     16          6           0        3.771868   -0.769465    0.037243
     17          1           0        3.427465   -1.806644   -0.045069
     18          1           0        4.857130   -0.624048    0.089452
     19          6           0        0.688436    1.427905    0.059650
     20          1           0        1.226391    2.382579    0.138931
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1688679      0.7009913      0.6039570
 Leave Link  202 at Mon Sep  1 17:15:33 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.1051308368 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=   20 SFac= 1.00D+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 17:15:33 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:15:33 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 17:15:33 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000007   -0.000173   -0.000140 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.205469744998    
 Leave Link  401 at Mon Sep  1 17:15:34 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.306232305377    
 DIIS: error= 1.74D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306232305377     IErMin= 1 ErrMin= 1.74D-03
 ErrMax= 1.74D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 2.29D-04
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 GapD=    0.506 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.18D-04 MaxDP=1.07D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306968892456     Delta-E=       -0.000736587078 Rises=F Damp=F
 DIIS: error= 2.33D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306968892456     IErMin= 2 ErrMin= 2.33D-04
 ErrMax= 2.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 2.29D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03
 Coeff-Com: -0.106D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D+00 0.111D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.74D-05 MaxDP=1.53D-03 DE=-7.37D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306979393715     Delta-E=       -0.000010501259 Rises=F Damp=F
 DIIS: error= 9.59D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306979393715     IErMin= 3 ErrMin= 9.59D-05
 ErrMax= 9.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-07 BMatP= 3.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-01 0.503D+00 0.548D+00
 Coeff:     -0.507D-01 0.503D+00 0.548D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.63D-05 MaxDP=5.99D-04 DE=-1.05D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306980045125     Delta-E=       -0.000000651410 Rises=F Damp=F
 DIIS: error= 5.31D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306980045125     IErMin= 4 ErrMin= 5.31D-05
 ErrMax= 5.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 7.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.446D-02 0.280D-01 0.352D+00 0.624D+00
 Coeff:     -0.446D-02 0.280D-01 0.352D+00 0.624D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=2.70D-04 DE=-6.51D-07 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.306980311217     Delta-E=       -0.000000266092 Rises=F Damp=F
 DIIS: error= 1.47D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306980311217     IErMin= 5 ErrMin= 1.47D-05
 ErrMax= 1.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 2.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-03-0.111D-01 0.159D+00 0.328D+00 0.524D+00
 Coeff:      0.270D-03-0.111D-01 0.159D+00 0.328D+00 0.524D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.70D-06 MaxDP=5.49D-05 DE=-2.66D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.306949719344     Delta-E=        0.000030591873 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306949719344     IErMin= 1 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 2.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.70D-06 MaxDP=5.49D-05 DE= 3.06D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306949721080     Delta-E=       -0.000000001736 Rises=F Damp=F
 DIIS: error= 7.45D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306949721080     IErMin= 2 ErrMin= 7.45D-06
 ErrMax= 7.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 2.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.488D+00 0.512D+00
 Coeff:      0.488D+00 0.512D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=2.84D-05 DE=-1.74D-09 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306949723699     Delta-E=       -0.000000002619 Rises=F Damp=F
 DIIS: error= 2.78D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306949723699     IErMin= 3 ErrMin= 2.78D-06
 ErrMax= 2.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 2.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.957D-02 0.274D+00 0.717D+00
 Coeff:      0.957D-02 0.274D+00 0.717D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.67D-07 MaxDP=1.21D-05 DE=-2.62D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306949724084     Delta-E=       -0.000000000386 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306949724084     IErMin= 4 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-11 BMatP= 3.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-01 0.150D+00 0.455D+00 0.411D+00
 Coeff:     -0.160D-01 0.150D+00 0.455D+00 0.411D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=3.30D-06 DE=-3.86D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306949724159     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 9.41D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306949724159     IErMin= 5 ErrMin= 9.41D-08
 ErrMax= 9.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-13 BMatP= 5.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.609D-02 0.380D-01 0.121D+00 0.149D+00 0.698D+00
 Coeff:     -0.609D-02 0.380D-01 0.121D+00 0.149D+00 0.698D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.87D-08 MaxDP=3.03D-07 DE=-7.48D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306949724156     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 1.69D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.306949724159     IErMin= 6 ErrMin= 1.69D-08
 ErrMax= 1.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-14 BMatP= 5.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-02 0.326D-02 0.124D-01 0.287D-01 0.253D+00 0.704D+00
 Coeff:     -0.105D-02 0.326D-02 0.124D-01 0.287D-01 0.253D+00 0.704D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=6.00D-09 MaxDP=7.76D-08 DE= 2.61D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306949724     A.U. after   11 cycles
            NFock= 11  Conv=0.60D-08     -V/T= 2.0172
 KE= 3.758511561449D+02 PE=-1.776846676493D+03 EE= 5.725834397872D+02
 Leave Link  502 at Mon Sep  1 17:15:44 2014, MaxMem=   131072000 cpu:        10.6
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:15:45 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 17:15:45 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:15:48 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.77928802D-02 1.28164779D-02 1.05311731D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000318219   -0.000036105   -0.000103520
      2        6           0.000056932   -0.000139301   -0.000013365
      3        6          -0.001537528    0.000110367    0.001974838
      4        6           0.002499672   -0.000058179   -0.004264929
      5        6           0.000184049   -0.000259195   -0.000105805
      6        1          -0.000057616    0.000018475   -0.000022955
      7        1          -0.000018211    0.000022597   -0.000053202
      8        1           0.000027986    0.000004284    0.000069108
      9        6          -0.000881468   -0.000137881    0.005032172
     10        6          -0.000210840    0.000017445   -0.002793550
     11        1           0.000110748    0.000061177    0.000075272
     12        1          -0.000018707    0.000030564    0.000039130
     13        1          -0.000024746    0.000020127   -0.000018371
     14        6           0.000041313   -0.000016291    0.000036764
     15        1           0.000019855    0.000029532   -0.000045142
     16        6          -0.000048009    0.000020684    0.000027599
     17        1           0.000021369    0.000003668   -0.000024902
     18        1           0.000003836   -0.000007875   -0.000006277
     19        6           0.000148708    0.000290217    0.000243586
     20        1           0.000000878    0.000025690   -0.000046452
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005032172 RMS     0.001042053
 Leave Link  716 at Mon Sep  1 17:15:48 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002511742 RMS     0.000405302
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point     8 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .92416D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3
 DE= -1.44D-04 DEPred=-1.40D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 1.21D-01 DXNew= 3.1715D+00 3.6288D-01
 Trust test= 1.03D+00 RLast= 1.21D-01 DXMaxT set to 1.89D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00238   0.01459   0.01660   0.01798   0.01933
     Eigenvalues ---    0.01965   0.01971   0.01988   0.02129   0.02371
     Eigenvalues ---    0.02439   0.02776   0.02886   0.03496   0.04115
     Eigenvalues ---    0.04343   0.13959   0.14128   0.15081   0.15675
     Eigenvalues ---    0.15992   0.16002   0.16008   0.16035   0.16132
     Eigenvalues ---    0.16178   0.18826   0.21304   0.21985   0.22715
     Eigenvalues ---    0.23316   0.23992   0.25257   0.32551   0.33563
     Eigenvalues ---    0.33643   0.33838   0.33932   0.33966   0.34103
     Eigenvalues ---    0.34116   0.34156   0.34347   0.35012   0.35531
     Eigenvalues ---    0.36550   0.40415   0.40690   0.43355   0.46699
     Eigenvalues ---    0.48861   0.56417   0.635561000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-1.87290727D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.44D-04 SmlDif=  1.00D-05
 RMS Error=  0.1975486668D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.01250   -0.01250
 Iteration  1 RMS(Cart)=  0.00211489 RMS(Int)=  0.00000189
 Iteration  2 RMS(Cart)=  0.00000289 RMS(Int)=  0.00000097
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000097
 Iteration  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000026
 ITry= 1 IFail=0 DXMaxC= 7.55D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68749  -0.00006  -0.00001  -0.00018  -0.00020   2.68730
    R2        2.83057  -0.00003   0.00001  -0.00010  -0.00009   2.83049
    R3        2.68523   0.00032  -0.00001   0.00070   0.00070   2.68593
    R4        2.64969  -0.00001   0.00003  -0.00012  -0.00009   2.64960
    R5        2.07419   0.00004   0.00000   0.00014   0.00014   2.07432
    R6        2.68562   0.00007  -0.00004   0.00031   0.00026   2.68589
    R7        2.07490   0.00005   0.00000   0.00009   0.00009   2.07499
    R8        2.68336   0.00012  -0.00001   0.00011   0.00010   2.68346
    R9        2.83630  -0.00008   0.00006  -0.00012  -0.00006   2.83624
   R10        2.07585   0.00005  -0.00001   0.00019   0.00018   2.07603
   R11        2.65228  -0.00018   0.00001  -0.00041  -0.00040   2.65188
   R12        2.53758   0.00045  -0.00006   0.00086   0.00080   2.53838
   R13        2.08009   0.00000   0.00000   0.00000   0.00000   2.08008
   R14        2.07234  -0.00013   0.00001  -0.00041  -0.00040   2.07194
   R15        2.07184   0.00002   0.00000   0.00000   0.00000   2.07185
   R16        2.07957  -0.00002   0.00000  -0.00006  -0.00006   2.07952
   R17        2.54009   0.00001   0.00000   0.00001   0.00001   2.54010
   R18        2.07106   0.00000   0.00000   0.00000   0.00000   2.07106
   R19        2.07153   0.00001   0.00000   0.00002   0.00002   2.07155
   R20        2.07619  -0.00003   0.00000  -0.00011  -0.00010   2.07609
    A1        2.14644  -0.00003   0.00001  -0.00016  -0.00015   2.14629
    A2        2.05652   0.00009   0.00000   0.00033   0.00034   2.05686
    A3        2.08021  -0.00006  -0.00001  -0.00018  -0.00020   2.08001
    A4        2.11254  -0.00009   0.00000  -0.00042  -0.00042   2.11212
    A5        2.08824   0.00009   0.00000   0.00051   0.00051   2.08875
    A6        2.08237  -0.00001   0.00000  -0.00009  -0.00008   2.08229
    A7        2.11260   0.00000  -0.00002   0.00009   0.00007   2.11266
    A8        2.08669   0.00000   0.00004  -0.00008  -0.00004   2.08665
    A9        2.08389   0.00000  -0.00002  -0.00001  -0.00003   2.08385
   A10        2.05938   0.00012   0.00004   0.00034   0.00038   2.05976
   A11        2.13353  -0.00039  -0.00008  -0.00162  -0.00170   2.13183
   A12        2.08957   0.00031   0.00006   0.00131   0.00137   2.09094
   A13        2.08187   0.00008   0.00001   0.00046   0.00047   2.08234
   A14        2.11060  -0.00010  -0.00002  -0.00043  -0.00045   2.11015
   A15        2.09069   0.00002   0.00001  -0.00004  -0.00003   2.09066
   A16        2.18943  -0.00012  -0.00012  -0.00050  -0.00062   2.18881
   A17        2.00796   0.00008   0.00008   0.00051   0.00059   2.00855
   A18        2.08326   0.00013   0.00008  -0.00004   0.00004   2.08330
   A19        2.13336  -0.00001  -0.00005   0.00005   0.00000   2.13336
   A20        2.12022   0.00003   0.00002   0.00013   0.00016   2.12038
   A21        2.02957  -0.00002   0.00003  -0.00018  -0.00015   2.02942
   A22        1.99691   0.00000   0.00000  -0.00006  -0.00006   1.99685
   A23        2.21037  -0.00004   0.00000  -0.00019  -0.00019   2.21018
   A24        2.07590   0.00005   0.00000   0.00026   0.00025   2.07615
   A25        2.14098  -0.00001   0.00000  -0.00006  -0.00006   2.14093
   A26        2.11555   0.00001   0.00000   0.00005   0.00005   2.11560
   A27        2.02665   0.00000   0.00000   0.00000   0.00000   2.02665
   A28        2.11439   0.00000   0.00000   0.00006   0.00006   2.11444
   A29        2.07917   0.00001  -0.00002   0.00011   0.00009   2.07925
   A30        2.08962  -0.00001   0.00002  -0.00017  -0.00015   2.08947
    D1        3.14100   0.00000  -0.00001   0.00074   0.00072  -3.14146
    D2       -0.00891   0.00007   0.00003   0.00133   0.00136  -0.00755
    D3       -0.00674   0.00005   0.00003  -0.00112  -0.00109  -0.00784
    D4        3.12653   0.00012   0.00007  -0.00054  -0.00046   3.12607
    D5        3.14064   0.00001   0.00007  -0.00188  -0.00181   3.13882
    D6       -0.00229   0.00003   0.00006  -0.00077  -0.00071  -0.00300
    D7        0.00527  -0.00004   0.00002   0.00000   0.00002   0.00530
    D8       -3.13765  -0.00002   0.00002   0.00111   0.00113  -3.13652
    D9        0.00259  -0.00008  -0.00001  -0.00025  -0.00026   0.00233
   D10       -3.13470  -0.00010  -0.00006   0.00125   0.00120  -3.13350
   D11        3.13827  -0.00003   0.00003  -0.00204  -0.00201   3.13627
   D12        0.00098  -0.00006  -0.00001  -0.00053  -0.00055   0.00043
   D13       -0.00712   0.00019   0.00007   0.00097   0.00103  -0.00608
   D14        3.12963   0.00012   0.00006   0.00006   0.00012   3.12976
   D15       -3.14042   0.00012   0.00002   0.00038   0.00040  -3.14002
   D16       -0.00367   0.00006   0.00002  -0.00052  -0.00051  -0.00418
   D17        0.02457  -0.00039  -0.00017   0.00057   0.00040   0.02497
   D18        3.12584   0.00051   0.00023   0.00158   0.00181   3.12765
   D19       -3.11219  -0.00032  -0.00017   0.00147   0.00130  -3.11089
   D20       -0.01092   0.00057   0.00024   0.00249   0.00272  -0.00820
   D21        3.11933   0.00035   0.00010   0.00070   0.00081   3.12014
   D22       -0.02869   0.00036   0.00019  -0.00193  -0.00174  -0.03043
   D23        0.01701  -0.00050  -0.00028  -0.00022  -0.00050   0.01651
   D24       -3.13101  -0.00050  -0.00020  -0.00285  -0.00305  -3.13406
   D25        0.52360  -0.00251   0.00000   0.00000   0.00000   0.52360
   D26       -2.69530  -0.00118   0.00058  -0.00043   0.00015  -2.69514
   D27       -2.65899  -0.00160   0.00041   0.00101   0.00141  -2.65758
   D28        0.40529  -0.00028   0.00099   0.00058   0.00157   0.40686
   D29        0.01550  -0.00013  -0.00010   0.00180   0.00169   0.01719
   D30       -3.13043  -0.00011  -0.00006   0.00029   0.00023  -3.13020
   D31       -3.13256  -0.00013  -0.00001  -0.00085  -0.00086  -3.13342
   D32        0.00470  -0.00011   0.00003  -0.00236  -0.00233   0.00237
   D33       -0.03869   0.00074   0.00033   0.00113   0.00146  -0.03723
   D34        3.11116   0.00070   0.00024   0.00031   0.00055   3.11171
   D35       -3.09991  -0.00064  -0.00027   0.00155   0.00128  -3.09863
   D36        0.04993  -0.00068  -0.00036   0.00073   0.00037   0.05030
   D37        0.00037   0.00002  -0.00001   0.00034   0.00033   0.00070
   D38       -3.14062  -0.00002   0.00001  -0.00085  -0.00084  -3.14146
   D39        3.14058   0.00005  -0.00001   0.00149   0.00148  -3.14112
   D40       -0.00041   0.00000   0.00000   0.00030   0.00031  -0.00010
         Item               Value     Threshold  Converged?
 Maximum Force            0.000452     0.000450     NO 
 RMS     Force            0.000092     0.000300     YES
 Maximum Displacement     0.007548     0.001800     NO 
 RMS     Displacement     0.002115     0.001200     NO 
 Predicted change in Energy=-1.763510D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:15:48 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        0.334573   -1.408886    0.155197
      2          6           0       -0.697864   -0.758943   -0.575482
      3          6           0       -0.769789    0.640029   -0.635537
      4          6           0        0.182330    1.452552    0.037813
      5          6           0        1.227722    0.805461    0.748383
      6          1           0       -1.447414   -1.358825   -1.107675
      7          1           0       -1.570700    1.116790   -1.215995
      8          1           0        1.986912    1.413104    1.259556
      9          6           0        0.139072    2.951519   -0.024203
     10          6           0       -0.971820    3.692797   -0.168288
     11          1           0       -1.964008    3.242096   -0.289012
     12          1           0        1.105899    3.453187    0.134506
     13          1           0       -0.931931    4.788402   -0.178067
     14          6           0        0.453224   -2.899087    0.248534
     15          1           0        1.306543   -3.250726    0.847825
     16          6           0       -0.363137   -3.805606   -0.315874
     17          1           0       -1.229761   -3.523351   -0.924498
     18          1           0       -0.192315   -4.880948   -0.188802
     19          6           0        1.295622   -0.594689    0.813718
     20          1           0        2.106843   -1.074875    1.377902
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422056   0.000000
     3  C    2.458237   1.402106   0.000000
     4  C    2.867888   2.457963   1.421311   0.000000
     5  C    2.460267   2.812091   2.435704   1.420028   0.000000
     6  H    2.184680   1.097685   2.162755   3.445583   3.909659
     7  H    3.448082   2.165750   1.098039   2.181258   3.433202
     8  H    3.451588   3.910649   3.433427   2.179616   1.098589
     9  C    4.368470   3.843422   2.557878   1.500873   2.527373
    10  C    5.276218   4.478711   3.094920   2.528486   3.743659
    11  H    5.206959   4.206364   2.883919   2.813548   4.147351
    12  H    4.922918   4.636774   3.467712   2.205645   2.720687
    13  H    6.334151   5.566485   4.176669   3.523645   4.624525
    14  C    1.497829   2.565974   3.847426   4.365152   3.817509
    15  H    2.194729   3.500348   4.652902   4.903142   4.058171
    16  C    2.540270   3.075970   4.475625   5.298193   4.992535
    17  H    2.843210   2.836667   4.198667   5.261145   5.251320
    18  H    3.528621   4.170855   5.569043   6.348617   5.935492
    19  C    1.421330   2.435332   2.809055   2.456144   1.403317
    20  H    2.178878   3.432478   3.907665   3.447821   2.169057
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481048   0.000000
     8  H    5.008190   4.344279   0.000000
     9  C    4.719101   2.776674   2.725669   0.000000
    10  C    5.160186   2.844673   3.998729   1.343255   0.000000
    11  H    4.701654   2.351790   4.620935   2.139510   1.096423
    12  H    5.587296   3.800893   2.490755   1.100733   2.113294
    13  H    6.238452   3.868599   4.688181   2.131867   1.096374
    14  C    2.797165   4.729522   4.687148   5.865379   6.757028
    15  H    3.871375   5.622551   4.731146   6.371128   7.378072
    16  C    2.790939   5.147660   5.936299   6.782036   7.524515
    17  H    2.183140   4.661771   6.283762   6.678935   7.260247
    18  H    3.850319   6.239225   6.816294   7.841202   8.609133
    19  C    3.435098   3.907006   2.169767   3.822998   4.948552
    20  H    4.346431   5.005599   2.493678   4.695729   5.882140
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106164   0.000000
    13  H    1.862405   2.456268   0.000000
    14  C    6.621638   6.386734   7.822923   0.000000
    15  H    7.358372   6.744741   8.407782   1.100433   0.000000
    16  C    7.227282   7.419634   8.613912   1.344164   2.109483
    17  H    6.834781   7.432958   8.350514   2.144329   3.106170
    18  H    8.314613   8.440835   9.697602   2.129731   2.445157
    19  C    5.153845   4.108847   5.909594   2.517800   2.656279
    20  H    6.163332   4.801173   6.784777   2.708815   2.378191
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095960   0.000000
    18  H    1.096216   1.860273   0.000000
    19  C    3.786482   4.239813   4.646613   0.000000
    20  H    4.052970   4.735927   4.714539   1.098618   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.15D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.430640    0.217181    0.013951
      2          6           0        0.706698   -1.001567   -0.099201
      3          6           0       -0.694354   -1.007305   -0.153260
      4          6           0       -1.435357    0.203871   -0.089310
      5          6           0       -0.713538    1.423505   -0.000138
      6          1           0        1.250353   -1.953677   -0.152473
      7          1           0       -1.228688   -1.961475   -0.251944
      8          1           0       -1.264445    2.373502    0.029941
      9          6           0       -2.934247    0.227820   -0.162634
     10          6           0       -3.750112   -0.749990    0.264666
     11          1           0       -3.368552   -1.688166    0.684644
     12          1           0       -3.368079    1.167055   -0.538453
     13          1           0       -4.840545   -0.653047    0.204731
     14          6           0        2.926129    0.274357    0.075064
     15          1           0        3.339325    1.290779    0.159369
     16          6           0        3.770938   -0.770462    0.037256
     17          1           0        3.425992   -1.807366   -0.046235
     18          1           0        4.856323   -0.625600    0.088677
     19          6           0        0.688458    1.428451    0.060550
     20          1           0        1.226781    2.382832    0.140080
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.1642428      0.7013308      0.6041604
 Leave Link  202 at Mon Sep  1 17:15:48 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.1162886831 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=   20 SFac= 1.00D+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 17:15:48 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:15:48 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:15:48 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000068   -0.000020    0.000004 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:15:49 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306945536366    
 DIIS: error= 1.32D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306945536366     IErMin= 1 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 2.20D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=6.24D-05 MaxDP=6.20D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306951249512     Delta-E=       -0.000005713147 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306951249512     IErMin= 2 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 2.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.847D-01 0.108D+01
 Coeff:     -0.847D-01 0.108D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=7.56D-06 MaxDP=7.03D-05 DE=-5.71D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306951297606     Delta-E=       -0.000000048094 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306951297606     IErMin= 3 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 2.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-01 0.586D+00 0.464D+00
 Coeff:     -0.495D-01 0.586D+00 0.464D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.10D-06 MaxDP=5.61D-05 DE=-4.81D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306951316361     Delta-E=       -0.000000018754 Rises=F Damp=F
 DIIS: error= 3.24D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306951316361     IErMin= 4 ErrMin= 3.24D-06
 ErrMax= 3.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-10 BMatP= 1.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.776D-02 0.806D-01 0.196D+00 0.731D+00
 Coeff:     -0.776D-02 0.806D-01 0.196D+00 0.731D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.27D-07 MaxDP=2.02D-05 DE=-1.88D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306951317158     Delta-E=       -0.000000000797 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306951317158     IErMin= 5 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 7.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.563D-03-0.541D-03 0.819D-01 0.457D+00 0.462D+00
 Coeff:     -0.563D-03-0.541D-03 0.819D-01 0.457D+00 0.462D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.50D-07 MaxDP=8.18D-06 DE=-7.97D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306951317466     Delta-E=       -0.000000000308 Rises=F Damp=F
 DIIS: error= 2.91D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306951317466     IErMin= 6 ErrMin= 2.91D-07
 ErrMax= 2.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-12 BMatP= 2.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.558D-03-0.801D-02 0.903D-02 0.873D-01 0.163D+00 0.748D+00
 Coeff:      0.558D-03-0.801D-02 0.903D-02 0.873D-01 0.163D+00 0.748D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.54D-08 MaxDP=1.26D-06 DE=-3.08D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306951317469     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.37D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.306951317469     IErMin= 7 ErrMin= 2.37D-07
 ErrMax= 2.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 5.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.435D-03-0.523D-02-0.403D-02 0.157D-02 0.489D-01 0.471D+00
 Coeff-Com:  0.487D+00
 Coeff:      0.435D-03-0.523D-02-0.403D-02 0.157D-02 0.489D-01 0.471D+00
 Coeff:      0.487D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.81D-08 MaxDP=7.73D-07 DE=-3.41D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306951317471     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.306951317471     IErMin= 8 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-14 BMatP= 2.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-03-0.157D-02-0.178D-02-0.302D-02 0.106D-01 0.139D+00
 Coeff-Com:  0.173D+00 0.684D+00
 Coeff:      0.135D-03-0.157D-02-0.178D-02-0.302D-02 0.106D-01 0.139D+00
 Coeff:      0.173D+00 0.684D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=5.17D-09 MaxDP=8.19D-08 DE=-1.82D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306951317     A.U. after    8 cycles
            NFock=  8  Conv=0.52D-08     -V/T= 2.0172
 KE= 3.758503895924D+02 PE=-1.776869329628D+03 EE= 5.725957000349D+02
 Leave Link  502 at Mon Sep  1 17:15:59 2014, MaxMem=   131072000 cpu:        10.5
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:15:59 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 17:15:59 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:16:02 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.78262474D-02 1.27328696D-02 8.42801648D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000020062   -0.000001611   -0.000055300
      2        6           0.000001955   -0.000092931    0.000046460
      3        6          -0.001404367    0.000147011    0.001956184
      4        6           0.002209157   -0.000022460   -0.004347787
      5        6           0.000008676   -0.000044717    0.000058621
      6        1           0.000011879    0.000016458    0.000017664
      7        1           0.000004161    0.000015375    0.000010509
      8        1          -0.000014063   -0.000002327   -0.000026870
      9        6          -0.001185198    0.000160115    0.004967896
     10        6           0.000364620   -0.000171678   -0.002648454
     11        1          -0.000023178   -0.000022040    0.000007321
     12        1          -0.000007923    0.000033169    0.000013557
     13        1           0.000009584    0.000017656    0.000001475
     14        6           0.000032997   -0.000011385    0.000014344
     15        1          -0.000005403   -0.000003404    0.000008306
     16        6           0.000004400   -0.000008501   -0.000009985
     17        1          -0.000004610    0.000000196    0.000017364
     18        1          -0.000003897    0.000001207    0.000003911
     19        6           0.000025245    0.000018492   -0.000032242
     20        1          -0.000003972   -0.000028626   -0.000002972
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004967896 RMS     0.001024054
 Leave Link  716 at Mon Sep  1 17:16:02 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002485414 RMS     0.000391394
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point     8 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24936D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -1.59D-06 DEPred=-1.76D-06 R= 9.03D-01
 TightC=F SS=  1.41D+00  RLast= 8.45D-03 DXNew= 3.1715D+00 2.5341D-02
 Trust test= 9.03D-01 RLast= 8.45D-03 DXMaxT set to 1.89D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00238   0.01506   0.01670   0.01797   0.01955
     Eigenvalues ---    0.01966   0.01970   0.02097   0.02143   0.02375
     Eigenvalues ---    0.02498   0.02769   0.02913   0.03457   0.04153
     Eigenvalues ---    0.04338   0.13916   0.14089   0.15009   0.15770
     Eigenvalues ---    0.15976   0.15993   0.16004   0.16041   0.16060
     Eigenvalues ---    0.16244   0.18873   0.20037   0.21968   0.22707
     Eigenvalues ---    0.23085   0.24158   0.25171   0.32598   0.33200
     Eigenvalues ---    0.33585   0.33651   0.33842   0.33971   0.34098
     Eigenvalues ---    0.34109   0.34139   0.34259   0.34565   0.35358
     Eigenvalues ---    0.36128   0.40295   0.40788   0.43377   0.46899
     Eigenvalues ---    0.49892   0.56437   0.659961000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-5.36129418D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.44D-04 SmlDif=  1.00D-05
 RMS Error=  0.5384610408D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.92411    0.07840   -0.00250
 Iteration  1 RMS(Cart)=  0.00045335 RMS(Int)=  0.00000027
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000025
 Iteration  1 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000006
 ITry= 1 IFail=0 DXMaxC= 1.46D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68730  -0.00001   0.00001  -0.00009  -0.00008   2.68722
    R2        2.83049   0.00003   0.00001   0.00005   0.00006   2.83055
    R3        2.68593   0.00000  -0.00005   0.00010   0.00005   2.68597
    R4        2.64960   0.00010   0.00001   0.00020   0.00021   2.64981
    R5        2.07432  -0.00003  -0.00001  -0.00004  -0.00006   2.07427
    R6        2.68589  -0.00005  -0.00003  -0.00007  -0.00010   2.68579
    R7        2.07499   0.00000  -0.00001  -0.00001  -0.00001   2.07498
    R8        2.68346   0.00005  -0.00001   0.00014   0.00013   2.68359
    R9        2.83624  -0.00006   0.00002  -0.00016  -0.00014   2.83609
   R10        2.07603  -0.00002  -0.00002  -0.00003  -0.00005   2.07599
   R11        2.65188   0.00001   0.00003  -0.00006  -0.00002   2.65186
   R12        2.53838  -0.00011  -0.00007  -0.00002  -0.00009   2.53829
   R13        2.08008   0.00001   0.00000   0.00003   0.00002   2.08011
   R14        2.07194   0.00003   0.00003   0.00001   0.00005   2.07199
   R15        2.07185   0.00002   0.00000   0.00005   0.00005   2.07189
   R16        2.07952   0.00000   0.00000  -0.00001   0.00000   2.07951
   R17        2.54010   0.00000   0.00000   0.00001   0.00001   2.54011
   R18        2.07106  -0.00001   0.00000  -0.00001  -0.00001   2.07105
   R19        2.07155   0.00000   0.00000   0.00000   0.00000   2.07155
   R20        2.07609   0.00001   0.00001   0.00000   0.00001   2.07610
    A1        2.14629   0.00005   0.00001   0.00017   0.00019   2.14647
    A2        2.05686  -0.00001  -0.00002  -0.00003  -0.00005   2.05681
    A3        2.08001  -0.00004   0.00001  -0.00015  -0.00013   2.07988
    A4        2.11212   0.00001   0.00003  -0.00001   0.00002   2.11215
    A5        2.08875   0.00000  -0.00004   0.00008   0.00004   2.08878
    A6        2.08229  -0.00001   0.00001  -0.00007  -0.00006   2.08223
    A7        2.11266  -0.00001  -0.00001   0.00003   0.00002   2.11269
    A8        2.08665   0.00002   0.00001   0.00004   0.00005   2.08671
    A9        2.08385  -0.00001   0.00000  -0.00007  -0.00008   2.08378
   A10        2.05976   0.00001  -0.00002  -0.00004  -0.00007   2.05970
   A11        2.13183  -0.00004   0.00011  -0.00027  -0.00016   2.13167
   A12        2.09094   0.00006  -0.00009   0.00031   0.00021   2.09115
   A13        2.08234  -0.00001  -0.00003  -0.00006  -0.00010   2.08225
   A14        2.11015   0.00001   0.00003   0.00001   0.00004   2.11018
   A15        2.09066   0.00001   0.00000   0.00006   0.00006   2.09073
   A16        2.18881  -0.00003   0.00002  -0.00025  -0.00023   2.18859
   A17        2.00855   0.00003  -0.00003   0.00036   0.00033   2.00888
   A18        2.08330   0.00008   0.00001  -0.00013  -0.00012   2.08318
   A19        2.13336  -0.00001  -0.00001   0.00000  -0.00001   2.13335
   A20        2.12038  -0.00001  -0.00001  -0.00004  -0.00005   2.12033
   A21        2.02942   0.00001   0.00002   0.00004   0.00006   2.02948
   A22        1.99685   0.00000   0.00001   0.00001   0.00002   1.99687
   A23        2.21018   0.00000   0.00001  -0.00003  -0.00001   2.21017
   A24        2.07615   0.00000  -0.00002   0.00001  -0.00001   2.07615
   A25        2.14093   0.00000   0.00000  -0.00003  -0.00003   2.14090
   A26        2.11560   0.00000   0.00000   0.00003   0.00003   2.11563
   A27        2.02665   0.00000   0.00000   0.00000   0.00000   2.02665
   A28        2.11444   0.00001   0.00000   0.00004   0.00004   2.11448
   A29        2.07925  -0.00003  -0.00001  -0.00017  -0.00018   2.07907
   A30        2.08947   0.00002   0.00001   0.00013   0.00015   2.08962
    D1       -3.14146  -0.00001  -0.00006   0.00005  -0.00001  -3.14147
    D2       -0.00755   0.00004  -0.00010  -0.00020  -0.00029  -0.00785
    D3       -0.00784   0.00008   0.00009   0.00035   0.00044  -0.00740
    D4        3.12607   0.00013   0.00005   0.00010   0.00015   3.12622
    D5        3.13882   0.00005   0.00015  -0.00011   0.00004   3.13886
    D6       -0.00300   0.00004   0.00007  -0.00032  -0.00026  -0.00325
    D7        0.00530  -0.00004   0.00000  -0.00042  -0.00041   0.00489
    D8       -3.13652  -0.00005  -0.00008  -0.00063  -0.00071  -3.13723
    D9        0.00233  -0.00007   0.00002   0.00017   0.00019   0.00252
   D10       -3.13350  -0.00013  -0.00010  -0.00014  -0.00025  -3.13375
   D11        3.13627   0.00002   0.00016   0.00046   0.00062   3.13689
   D12        0.00043  -0.00005   0.00004   0.00015   0.00019   0.00062
   D13       -0.00608   0.00015  -0.00006  -0.00057  -0.00064  -0.00672
   D14        3.12976   0.00011   0.00000  -0.00031  -0.00031   3.12945
   D15       -3.14002   0.00011  -0.00003  -0.00033  -0.00036  -3.14037
   D16       -0.00418   0.00006   0.00004  -0.00007  -0.00003  -0.00420
   D17        0.02497  -0.00039  -0.00006   0.00026   0.00020   0.02516
   D18        3.12765   0.00047  -0.00009   0.00003  -0.00006   3.12759
   D19       -3.11089  -0.00035  -0.00013   0.00000  -0.00013  -3.11102
   D20       -0.00820   0.00051  -0.00016  -0.00023  -0.00039  -0.00859
   D21        3.12014   0.00033  -0.00004  -0.00010  -0.00014   3.12000
   D22       -0.03043   0.00041   0.00017   0.00026   0.00043  -0.03000
   D23        0.01651  -0.00050  -0.00002   0.00014   0.00012   0.01664
   D24       -3.13406  -0.00043   0.00019   0.00050   0.00069  -3.13337
   D25        0.52360  -0.00249   0.00000   0.00000   0.00000   0.52360
   D26       -2.69514  -0.00117   0.00010  -0.00036  -0.00026  -2.69540
   D27       -2.65758  -0.00161  -0.00003  -0.00024  -0.00027  -2.65785
   D28        0.40686  -0.00029   0.00008  -0.00060  -0.00052   0.40634
   D29        0.01719  -0.00018  -0.00015  -0.00048  -0.00063   0.01656
   D30       -3.13020  -0.00012  -0.00003  -0.00016  -0.00019  -3.13039
   D31       -3.13342  -0.00011   0.00006  -0.00012  -0.00006  -3.13348
   D32        0.00237  -0.00005   0.00018   0.00019   0.00038   0.00275
   D33       -0.03723   0.00069  -0.00005   0.00013   0.00009  -0.03714
   D34        3.11171   0.00068   0.00001  -0.00001   0.00000   3.11171
   D35       -3.09863  -0.00068  -0.00015   0.00049   0.00034  -3.09830
   D36        0.05030  -0.00068  -0.00010   0.00034   0.00024   0.05055
   D37        0.00070  -0.00001  -0.00003  -0.00006  -0.00008   0.00062
   D38       -3.14146   0.00001   0.00007   0.00012   0.00019  -3.14127
   D39       -3.14112  -0.00001  -0.00011  -0.00028  -0.00039  -3.14152
   D40       -0.00010   0.00000  -0.00002  -0.00010  -0.00012  -0.00022
         Item               Value     Threshold  Converged?
 Maximum Force            0.000105     0.000450     YES
 RMS     Force            0.000025     0.000300     YES
 Maximum Displacement     0.001455     0.001800     YES
 RMS     Displacement     0.000453     0.001200     YES
 Predicted change in Energy=-1.316858D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4221         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4978         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4213         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4021         -DE/DX =    0.0001              !
 ! R5    R(2,6)                  1.0977         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4213         -DE/DX =   -0.0001              !
 ! R7    R(3,7)                  1.098          -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.42           -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.5009         -DE/DX =   -0.0001              !
 ! R10   R(5,8)                  1.0986         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4033         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3433         -DE/DX =   -0.0001              !
 ! R13   R(9,12)                 1.1007         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.0964         -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0964         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1004         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3442         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0986         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9732         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8494         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1758         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              121.0158         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.6763         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3065         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.0468         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.5564         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.396          -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.0157         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              122.1449         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              119.802          -DE/DX =    0.0001              !
 ! A13   A(4,5,8)              119.3094         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.9024         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7862         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             125.4098         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             115.0814         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            119.3644         -DE/DX =    0.0001              !
 ! A19   A(9,10,11)            122.2324         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.4889         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.2774         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4112         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6339         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9549         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6661         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2152         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1187         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1487         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1324         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.718          -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)          -179.9924         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)            -0.4328         -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)            -0.449          -DE/DX =    0.0001              !
 ! D4    D(19,1,2,6)           179.1106         -DE/DX =    0.0001              !
 ! D5    D(2,1,14,15)          179.8412         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)           -0.1717         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.3036         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)        -179.7093         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)             0.1335         -DE/DX =   -0.0001              !
 ! D10   D(2,1,19,20)         -179.5364         -DE/DX =   -0.0001              !
 ! D11   D(14,1,19,5)          179.6948         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.0249         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)             -0.3486         -DE/DX =    0.0002              !
 ! D14   D(1,2,3,7)            179.3219         -DE/DX =    0.0001              !
 ! D15   D(6,2,3,4)           -179.9098         -DE/DX =    0.0001              !
 ! D16   D(6,2,3,7)             -0.2392         -DE/DX =    0.0001              !
 ! D17   D(2,3,4,5)              1.4304         -DE/DX =   -0.0004              !
 ! D18   D(2,3,4,9)            179.201          -DE/DX =    0.0005              !
 ! D19   D(7,3,4,5)           -178.2406         -DE/DX =   -0.0003              !
 ! D20   D(7,3,4,9)             -0.47           -DE/DX =    0.0005              !
 ! D21   D(3,4,5,8)            178.7708         -DE/DX =    0.0003              !
 ! D22   D(3,4,5,19)            -1.7436         -DE/DX =    0.0004              !
 ! D23   D(9,4,5,8)              0.9462         -DE/DX =   -0.0005              !
 ! D24   D(9,4,5,19)          -179.5683         -DE/DX =   -0.0004              !
 ! D25   D(3,4,9,10)            30.0001         -DE/DX =   -0.0025              !
 ! D26   D(3,4,9,12)          -154.4203         -DE/DX =   -0.0012              !
 ! D27   D(5,4,9,10)          -152.268          -DE/DX =   -0.0016              !
 ! D28   D(5,4,9,12)            23.3115         -DE/DX =   -0.0003              !
 ! D29   D(4,5,19,1)             0.9849         -DE/DX =   -0.0002              !
 ! D30   D(4,5,19,20)         -179.3471         -DE/DX =   -0.0001              !
 ! D31   D(8,5,19,1)          -179.5319         -DE/DX =   -0.0001              !
 ! D32   D(8,5,19,20)            0.136          -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)           -2.1329         -DE/DX =    0.0007              !
 ! D34   D(4,9,10,13)          178.2879         -DE/DX =    0.0007              !
 ! D35   D(12,9,10,11)        -177.5387         -DE/DX =   -0.0007              !
 ! D36   D(12,9,10,13)           2.8821         -DE/DX =   -0.0007              !
 ! D37   D(1,14,16,17)           0.0403         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)        -179.9924         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -179.9731         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)         -0.0058         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02478085 RMS(Int)=  0.04690282
 Iteration  2 RMS(Cart)=  0.01153191 RMS(Int)=  0.04412835
 Iteration  3 RMS(Cart)=  0.00520201 RMS(Int)=  0.04312562
 Iteration  4 RMS(Cart)=  0.00236183 RMS(Int)=  0.04272672
 Iteration  5 RMS(Cart)=  0.00107455 RMS(Int)=  0.04255732
 Iteration  6 RMS(Cart)=  0.00048931 RMS(Int)=  0.04248273
 Iteration  7 RMS(Cart)=  0.00022289 RMS(Int)=  0.04244928
 Iteration  8 RMS(Cart)=  0.00010155 RMS(Int)=  0.04243416
 Iteration  9 RMS(Cart)=  0.00004627 RMS(Int)=  0.04242729
 Iteration 10 RMS(Cart)=  0.00002108 RMS(Int)=  0.04242416
 Iteration 11 RMS(Cart)=  0.00000961 RMS(Int)=  0.04242274
 Iteration 12 RMS(Cart)=  0.00000438 RMS(Int)=  0.04242209
 Iteration 13 RMS(Cart)=  0.00000199 RMS(Int)=  0.04242179
 Iteration 14 RMS(Cart)=  0.00000091 RMS(Int)=  0.04242166
 Iteration  1 RMS(Cart)=  0.02540062 RMS(Int)=  0.03022609
 Iteration  2 RMS(Cart)=  0.02583549 RMS(Int)=  0.02815898
 Iteration  3 RMS(Cart)=  0.02349404 RMS(Int)=  0.03198584
 Iteration  4 RMS(Cart)=  0.01306250 RMS(Int)=  0.03583832
 Iteration  5 RMS(Cart)=  0.00718250 RMS(Int)=  0.03830514
 Iteration  6 RMS(Cart)=  0.00392488 RMS(Int)=  0.03973384
 Iteration  7 RMS(Cart)=  0.00213745 RMS(Int)=  0.04053266
 Iteration  8 RMS(Cart)=  0.00116186 RMS(Int)=  0.04097255
 Iteration  9 RMS(Cart)=  0.00063092 RMS(Int)=  0.04121303
 Iteration 10 RMS(Cart)=  0.00034241 RMS(Int)=  0.04134400
 Iteration 11 RMS(Cart)=  0.00018578 RMS(Int)=  0.04141520
 Iteration 12 RMS(Cart)=  0.00010078 RMS(Int)=  0.04145386
 Iteration 13 RMS(Cart)=  0.00005467 RMS(Int)=  0.04147484
 Iteration 14 RMS(Cart)=  0.00002965 RMS(Int)=  0.04148623
 Iteration 15 RMS(Cart)=  0.00001608 RMS(Int)=  0.04149240
 Iteration 16 RMS(Cart)=  0.00000872 RMS(Int)=  0.04149575
 Iteration 17 RMS(Cart)=  0.00000473 RMS(Int)=  0.04149757
 Iteration 18 RMS(Cart)=  0.00000257 RMS(Int)=  0.04149855
 Iteration 19 RMS(Cart)=  0.00000139 RMS(Int)=  0.04149909
 Iteration 20 RMS(Cart)=  0.00000075 RMS(Int)=  0.04149938
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:16:03 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        0.313155   -1.416339    0.156769
      2          6           0       -0.676243   -0.794005   -0.650046
      3          6           0       -0.757506    0.602556   -0.746319
      4          6           0        0.110723    1.451565   -0.003178
      5          6           0        1.150395    0.822237    0.735426
      6          1           0       -1.378275   -1.413616   -1.223190
      7          1           0       -1.511586    1.053186   -1.405732
      8          1           0        1.892619    1.447422    1.250355
      9          6           0        0.131073    2.939954   -0.200017
     10          6           0       -0.932464    3.744996   -0.009395
     11          1           0       -1.947889    3.352989    0.149308
     12          1           0        1.122778    3.418436   -0.170121
     13          1           0       -0.830136    4.836799   -0.011166
     14          6           0        0.443103   -2.902583    0.290754
     15          1           0        1.266181   -3.230222    0.943871
     16          6           0       -0.331193   -3.831499   -0.296315
     17          1           0       -1.166498   -3.573568   -0.957577
     18          1           0       -0.155748   -4.901583   -0.135257
     19          6           0        1.231094   -0.575056    0.838354
     20          1           0        2.026420   -1.031670    1.443477
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420266   0.000000
     3  C    2.457197   1.402232   0.000000
     4  C    2.879485   2.465834   1.423692   0.000000
     5  C    2.459072   2.805062   2.425678   1.422149   0.000000
     6  H    2.182941   1.097845   2.162801   3.451783   3.902485
     7  H    3.445235   2.163556   1.098421   2.181227   3.424038
     8  H    3.448443   3.903148   3.423984   2.178649   1.098592
     9  C    4.374670   3.846652   2.559580   1.501487   2.529585
    10  C    5.312113   4.591144   3.232429   2.519544   3.665457
    11  H    5.278150   4.410625   3.127946   2.806519   4.043217
    12  H    4.912982   4.605590   3.434625   2.218266   2.749733
    13  H    6.359013   5.669021   4.298202   3.513558   4.538349
    14  C    1.497919   2.565958   3.847464   4.376697   3.817365
    15  H    2.194985   3.499819   4.652122   4.914378   4.059468
    16  C    2.540368   3.077427   4.477174   5.309613   4.991678
    17  H    2.843375   2.839172   4.201418   5.272014   5.249509
    18  H    3.528750   4.172304   5.570552   6.360106   5.935167
    19  C    1.419481   2.429239   2.802229   2.463858   1.403400
    20  H    2.176893   3.426909   3.900788   3.453862   2.169269
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.477136   0.000000
     8  H    5.000271   4.335762   0.000000
     9  C    4.720020   2.777044   2.726587   0.000000
    10  C    5.318206   3.087228   3.853168   1.347420   0.000000
    11  H    4.992868   2.810268   4.426397   2.148188   1.099974
    12  H    5.541926   3.749801   2.548588   1.101506   2.087221
    13  H    6.390395   4.089611   4.526887   2.134856   1.096590
    14  C    2.797583   4.727259   4.684493   5.871411   6.795040
    15  H    3.871610   5.619983   4.729346   6.377149   7.375393
    16  C    2.793141   5.146288   5.933341   6.787897   7.605730
    17  H    2.186502   4.661199   6.280406   6.684576   7.383440
    18  H    3.852803   6.237923   6.813633   7.847048   8.682307
    19  C    3.429570   3.899921   2.167435   3.826690   4.905354
    20  H    4.341537   4.998210   2.490200   4.697575   5.803651
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.087930   0.000000
    13  H    1.864622   2.418862   0.000000
    14  C    6.698435   6.374139   7.849225   0.000000
    15  H    7.368870   6.742862   8.389486   1.100621   0.000000
    16  C    7.377612   7.395371   8.687327   1.344273   2.109787
    17  H    7.057830   7.399255   8.470130   2.144613   3.106657
    18  H    8.451669   8.417752   9.762494   2.129814   2.445372
    19  C    5.100025   4.120283   5.853078   2.517574   2.657494
    20  H    6.057660   4.819099   6.686915   2.708501   2.379328
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096143   0.000000
    18  H    1.096267   1.860498   0.000000
    19  C    3.785847   4.238501   4.646513   0.000000
    20  H    4.052686   4.735085   4.714921   1.098733   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.08D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.434543    0.219165    0.022615
      2          6           0        0.743445   -1.011851   -0.132753
      3          6           0       -0.656075   -1.050744   -0.210771
      4          6           0       -1.441495    0.130184   -0.086586
      5          6           0       -0.740610    1.365589   -0.015562
      6          1           0        1.311974   -1.947677   -0.211913
      7          1           0       -1.159473   -2.014641   -0.365759
      8          1           0       -1.312483    2.303563   -0.007253
      9          6           0       -2.926713    0.126708   -0.306986
     10          6           0       -3.798065   -0.611236    0.408363
     11          1           0       -3.472029   -1.396309    1.106435
     12          1           0       -3.339281    0.999936   -0.836680
     13          1           0       -4.880857   -0.462891    0.318559
     14          6           0        2.926989    0.314095    0.108373
     15          1           0        3.312117    1.339416    0.216815
     16          6           0        3.799348   -0.707803    0.066150
     17          1           0        3.482924   -1.751862   -0.040374
     18          1           0        4.879684   -0.535756    0.137389
     19          6           0        0.659649    1.407598    0.068360
     20          1           0        1.171333    2.375994    0.155558
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2757712      0.6898726      0.6032917
 Leave Link  202 at Mon Sep  1 17:16:03 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.5007862188 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=   20 SFac= 1.00D+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 17:16:03 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:16:03 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 17:16:03 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999903    0.013609    0.000828   -0.002679 Ang=   1.59 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.198535305839    
 Leave Link  401 at Mon Sep  1 17:16:04 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.244019832059    
 DIIS: error= 2.05D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.244019832059     IErMin= 1 ErrMin= 2.05D-02
 ErrMax= 2.05D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-02 BMatP= 1.67D-02
 IDIUse=3 WtCom= 7.95D-01 WtEn= 2.05D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.65D-03 MaxDP=1.34D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.246424682228     Delta-E=       -0.002404850169 Rises=F Damp=F
 DIIS: error= 2.02D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.246424682228     IErMin= 2 ErrMin= 2.02D-02
 ErrMax= 2.02D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-02 BMatP= 1.67D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.397D+00 0.603D+00
 Coeff:      0.397D+00 0.603D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=6.61D-03 MaxDP=8.03D-02 DE=-2.40D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.290766264941     Delta-E=       -0.044341582714 Rises=F Damp=F
 DIIS: error= 6.39D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.290766264941     IErMin= 3 ErrMin= 6.39D-03
 ErrMax= 6.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-03 BMatP= 1.67D-02
 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.39D-02
 Coeff-Com:  0.362D-01 0.268D+00 0.696D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.339D-01 0.251D+00 0.715D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=2.49D-03 MaxDP=4.49D-02 DE=-4.43D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.296564132308     Delta-E=       -0.005797867366 Rises=F Damp=F
 DIIS: error= 6.27D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.296564132308     IErMin= 4 ErrMin= 6.27D-03
 ErrMax= 6.27D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-03 BMatP= 6.61D-03
 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.27D-02
 Coeff-Com: -0.124D-01 0.136D+00 0.458D+00 0.418D+00
 Coeff-En:   0.000D+00 0.000D+00 0.215D+00 0.785D+00
 Coeff:     -0.116D-01 0.127D+00 0.443D+00 0.441D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.16D-03 MaxDP=2.75D-02 DE=-5.80D-03 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.299457253728     Delta-E=       -0.002893121420 Rises=F Damp=F
 DIIS: error= 1.29D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299457253728     IErMin= 5 ErrMin= 1.29D-03
 ErrMax= 1.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-05 BMatP= 2.38D-03
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02
 Coeff-Com: -0.465D-02 0.114D-01 0.677D-01 0.197D+00 0.729D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.459D-02 0.112D-01 0.668D-01 0.194D+00 0.732D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=2.38D-04 MaxDP=4.56D-03 DE=-2.89D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.299570761225     Delta-E=       -0.000113507497 Rises=F Damp=F
 DIIS: error= 3.43D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299570761225     IErMin= 6 ErrMin= 3.43D-04
 ErrMax= 3.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-06 BMatP= 9.69D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03
 Coeff-Com: -0.184D-02-0.429D-03 0.151D-01 0.907D-01 0.423D+00 0.473D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.183D-02-0.428D-03 0.150D-01 0.904D-01 0.422D+00 0.475D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=6.81D-05 MaxDP=1.10D-03 DE=-1.14D-04 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.299582972127     Delta-E=       -0.000012210903 Rises=F Damp=F
 DIIS: error= 5.74D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299582972127     IErMin= 7 ErrMin= 5.74D-05
 ErrMax= 5.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 9.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.904D-03-0.359D-03 0.672D-02 0.436D-01 0.204D+00 0.245D+00
 Coeff-Com:  0.502D+00
 Coeff:     -0.904D-03-0.359D-03 0.672D-02 0.436D-01 0.204D+00 0.245D+00
 Coeff:      0.502D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.00D-05 MaxDP=2.05D-04 DE=-1.22D-05 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   8  Pass 1  IDiag  1:
 E= -382.299562482066     Delta-E=        0.000020490061 Rises=F Damp=F
 DIIS: error= 2.19D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299562482066     IErMin= 1 ErrMin= 2.19D-05
 ErrMax= 2.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 2.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.00D-05 MaxDP=2.05D-04 DE= 2.05D-05 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.299562415478     Delta-E=        0.000000066588 Rises=F Damp=F
 DIIS: error= 4.29D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.299562482066     IErMin= 1 ErrMin= 2.19D-05
 ErrMax= 4.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-08 BMatP= 2.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.653D+00 0.347D+00
 Coeff:      0.653D+00 0.347D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=5.61D-06 MaxDP=1.51D-04 DE= 6.66D-08 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.299562511501     Delta-E=       -0.000000096023 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299562511501     IErMin= 3 ErrMin= 1.75D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 2.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D+00 0.119D+00 0.683D+00
 Coeff:      0.198D+00 0.119D+00 0.683D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=5.80D-07 MaxDP=1.15D-05 DE=-9.60D-08 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.299562511719     Delta-E=       -0.000000000218 Rises=F Damp=F
 DIIS: error= 9.25D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299562511719     IErMin= 4 ErrMin= 9.25D-07
 ErrMax= 9.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 2.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-01-0.187D-02 0.400D+00 0.620D+00
 Coeff:     -0.182D-01-0.187D-02 0.400D+00 0.620D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=2.61D-07 MaxDP=4.54D-06 DE=-2.18D-10 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.299562511867     Delta-E=       -0.000000000148 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299562511867     IErMin= 5 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 1.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-01-0.417D-02 0.200D+00 0.340D+00 0.479D+00
 Coeff:     -0.154D-01-0.417D-02 0.200D+00 0.340D+00 0.479D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=5.75D-08 MaxDP=9.59D-07 DE=-1.48D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.299562511874     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 7.05D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299562511874     IErMin= 6 ErrMin= 7.05D-08
 ErrMax= 7.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 4.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-02-0.159D-02 0.251D-01 0.545D-01 0.231D+00 0.695D+00
 Coeff:     -0.409D-02-0.159D-02 0.251D-01 0.545D-01 0.231D+00 0.695D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=2.99D-07 DE=-7.50D-12 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.299562511876     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.86D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299562511876     IErMin= 7 ErrMin= 2.86D-08
 ErrMax= 2.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-14 BMatP= 3.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-02-0.551D-03 0.682D-03 0.725D-02 0.908D-01 0.374D+00
 Coeff-Com:  0.529D+00
 Coeff:     -0.113D-02-0.551D-03 0.682D-03 0.725D-02 0.908D-01 0.374D+00
 Coeff:      0.529D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=6.84D-09 MaxDP=9.35D-08 DE=-1.59D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299562512     A.U. after   14 cycles
            NFock= 14  Conv=0.68D-08     -V/T= 2.0171
 KE= 3.758571748316D+02 PE=-1.775670446277D+03 EE= 5.720129227148D+02
 Leave Link  502 at Mon Sep  1 17:16:17 2014, MaxMem=   131072000 cpu:        12.9
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:16:17 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 17:16:17 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:16:20 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-5.28219370D-02 3.31970539D-02 1.51463000D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000416368   -0.000732395   -0.000379568
      2        6          -0.000654711   -0.000626148   -0.000206240
      3        6          -0.006257934    0.004078252    0.005458424
      4        6           0.013727133   -0.011587864   -0.022844850
      5        6          -0.001844814    0.002876270    0.004300773
      6        1           0.000185871    0.000277617   -0.000163089
      7        1          -0.000655785    0.000451678    0.000574439
      8        1           0.000036829   -0.000135089    0.000496775
      9        6          -0.006060464    0.011166087    0.030335898
     10        6          -0.002342150   -0.004411221   -0.007283069
     11        1           0.001861481    0.000360925   -0.001986771
     12        1           0.002119313   -0.003214224   -0.007963828
     13        1          -0.000190425    0.000268656   -0.001148677
     14        6          -0.000041402   -0.000236580   -0.000037879
     15        1          -0.000093503    0.000039916   -0.000089947
     16        6           0.000038317    0.000161494    0.000088924
     17        1           0.000062858   -0.000004647    0.000110402
     18        1          -0.000003626    0.000036031   -0.000028808
     19        6           0.000416696    0.000926001    0.000878603
     20        1           0.000112685    0.000305240   -0.000111513
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.030335898 RMS     0.006072315
 Leave Link  716 at Mon Sep  1 17:16:20 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010426853 RMS     0.002140745
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point     9 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14018D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00238   0.01538   0.01671   0.01804   0.01956
     Eigenvalues ---    0.01969   0.01982   0.02098   0.02143   0.02488
     Eigenvalues ---    0.02507   0.02776   0.02915   0.03461   0.04153
     Eigenvalues ---    0.04329   0.13595   0.14009   0.14851   0.15764
     Eigenvalues ---    0.15975   0.15993   0.16003   0.16039   0.16057
     Eigenvalues ---    0.16238   0.18709   0.19890   0.21967   0.22600
     Eigenvalues ---    0.23018   0.24072   0.25140   0.32598   0.33180
     Eigenvalues ---    0.33583   0.33650   0.33842   0.33971   0.34097
     Eigenvalues ---    0.34108   0.34138   0.34255   0.34564   0.35358
     Eigenvalues ---    0.36124   0.40256   0.40741   0.43371   0.46884
     Eigenvalues ---    0.49878   0.56436   0.659911000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.30053504D-03 EMin= 2.38390167D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05072139 RMS(Int)=  0.00688058
 Iteration  2 RMS(Cart)=  0.01045056 RMS(Int)=  0.00090684
 Iteration  3 RMS(Cart)=  0.00013184 RMS(Int)=  0.00089952
 Iteration  4 RMS(Cart)=  0.00000018 RMS(Int)=  0.00089952
 Iteration  1 RMS(Cart)=  0.00017240 RMS(Int)=  0.00009860
 Iteration  2 RMS(Cart)=  0.00009459 RMS(Int)=  0.00011014
 Iteration  3 RMS(Cart)=  0.00005190 RMS(Int)=  0.00012449
 Iteration  4 RMS(Cart)=  0.00002848 RMS(Int)=  0.00013402
 Iteration  5 RMS(Cart)=  0.00001563 RMS(Int)=  0.00013963
 Iteration  6 RMS(Cart)=  0.00000858 RMS(Int)=  0.00014282
 Iteration  7 RMS(Cart)=  0.00000471 RMS(Int)=  0.00014460
 Iteration  8 RMS(Cart)=  0.00000258 RMS(Int)=  0.00014558
 Iteration  9 RMS(Cart)=  0.00000142 RMS(Int)=  0.00014612
 Iteration 10 RMS(Cart)=  0.00000078 RMS(Int)=  0.00014642
 ITry= 1 IFail=0 DXMaxC= 3.71D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68391   0.00121   0.00000   0.00075   0.00061   2.68453
    R2        2.83066   0.00000   0.00000   0.00107   0.00107   2.83172
    R3        2.68243   0.00207   0.00000   0.00496   0.00482   2.68725
    R4        2.64983   0.00032   0.00000   0.00441   0.00440   2.65424
    R5        2.07463  -0.00019   0.00000  -0.00087  -0.00087   2.07376
    R6        2.69039  -0.00214   0.00000  -0.00901  -0.00887   2.68151
    R7        2.07572   0.00029   0.00000   0.00015   0.00015   2.07587
    R8        2.68747  -0.00118   0.00000  -0.00387  -0.00374   2.68373
    R9        2.83740   0.00250   0.00000   0.01232   0.01232   2.84972
   R10        2.07604   0.00018   0.00000  -0.00023  -0.00023   2.07581
   R11        2.65204  -0.00049   0.00000  -0.00030  -0.00030   2.65174
   R12        2.54625  -0.00320   0.00000  -0.01045  -0.01045   2.53580
   R13        2.08154   0.00030   0.00000   0.00083   0.00083   2.08238
   R14        2.07865  -0.00213   0.00000  -0.00577  -0.00577   2.07288
   R15        2.07225   0.00025   0.00000   0.00090   0.00090   2.07316
   R16        2.07987  -0.00013   0.00000  -0.00038  -0.00038   2.07950
   R17        2.54031  -0.00026   0.00000  -0.00041  -0.00041   2.53990
   R18        2.07141  -0.00012   0.00000  -0.00046  -0.00046   2.07095
   R19        2.07164  -0.00004   0.00000  -0.00014  -0.00014   2.07150
   R20        2.07630  -0.00011   0.00000  -0.00010  -0.00010   2.07621
    A1        2.14839  -0.00031   0.00000  -0.00061  -0.00052   2.14787
    A2        2.05281   0.00053   0.00000   0.00395   0.00370   2.05650
    A3        2.08174  -0.00021   0.00000  -0.00307  -0.00298   2.07876
    A4        2.11272  -0.00058   0.00000  -0.00176  -0.00186   2.11086
    A5        2.08833   0.00052   0.00000   0.00179   0.00183   2.09016
    A6        2.08197   0.00006   0.00000   0.00001   0.00006   2.08203
    A7        2.12087  -0.00158   0.00000  -0.00810  -0.00789   2.11298
    A8        2.08242   0.00115   0.00000   0.00839   0.00829   2.09071
    A9        2.07988   0.00042   0.00000  -0.00030  -0.00041   2.07947
   A10        2.04096   0.00407   0.00000   0.02072   0.01964   2.06060
   A11        2.13055  -0.00264   0.00000  -0.00961  -0.01145   2.11910
   A12        2.09075  -0.00046   0.00000   0.00864   0.00694   2.09768
   A13        2.07775   0.00133   0.00000   0.00708   0.00698   2.08473
   A14        2.11849  -0.00202   0.00000  -0.01073  -0.01055   2.10795
   A15        2.08676   0.00069   0.00000   0.00379   0.00368   2.09044
   A16        2.16882   0.00110   0.00000   0.00384  -0.00030   2.16852
   A17        2.02555  -0.00351   0.00000  -0.00107  -0.00551   2.02004
   A18        2.03450   0.00534   0.00000   0.04930   0.04543   2.07993
   A19        2.13664  -0.00066   0.00000  -0.00737  -0.00743   2.12921
   A20        2.11879   0.00035   0.00000   0.00419   0.00412   2.12291
   A21        2.02773   0.00030   0.00000   0.00304   0.00297   2.03070
   A22        1.99689   0.00003   0.00000   0.00013   0.00013   1.99703
   A23        2.21005  -0.00007   0.00000   0.00001   0.00001   2.21006
   A24        2.07624   0.00003   0.00000  -0.00014  -0.00014   2.07609
   A25        2.14098  -0.00004   0.00000  -0.00023  -0.00023   2.14075
   A26        2.11551   0.00003   0.00000   0.00031   0.00031   2.11582
   A27        2.02670   0.00001   0.00000  -0.00008  -0.00008   2.02662
   A28        2.11494  -0.00020   0.00000   0.00096   0.00087   2.11582
   A29        2.07858   0.00041   0.00000  -0.00076  -0.00073   2.07785
   A30        2.08954  -0.00021   0.00000  -0.00010  -0.00007   2.08947
    D1       -3.13954  -0.00010   0.00000  -0.00020  -0.00014  -3.13967
    D2       -0.01784   0.00028   0.00000   0.00220   0.00212  -0.01572
    D3       -0.02191   0.00048   0.00000   0.01284   0.01287  -0.00904
    D4        3.09978   0.00085   0.00000   0.01524   0.01513   3.11491
    D5        3.13048   0.00024   0.00000   0.00193   0.00189   3.13237
    D6       -0.01163   0.00022   0.00000  -0.00059  -0.00063  -0.01226
    D7        0.01324  -0.00035   0.00000  -0.01140  -0.01137   0.00187
    D8       -3.12888  -0.00037   0.00000  -0.01392  -0.01388   3.14043
    D9        0.01730  -0.00056   0.00000  -0.01073  -0.01062   0.00667
   D10       -3.10773  -0.00080   0.00000  -0.01754  -0.01750  -3.12523
   D11        3.13587  -0.00002   0.00000   0.00182   0.00188   3.13776
   D12        0.01085  -0.00025   0.00000  -0.00499  -0.00500   0.00585
   D13       -0.04260   0.00116   0.00000   0.01790   0.01769  -0.02491
   D14        3.10491   0.00117   0.00000   0.01981   0.01953   3.12444
   D15        3.11882   0.00078   0.00000   0.01548   0.01542   3.13424
   D16       -0.01685   0.00080   0.00000   0.01740   0.01727   0.00041
   D17        0.10776  -0.00227   0.00000  -0.04749  -0.04797   0.05979
   D18        3.03029   0.00270   0.00000   0.05572   0.05564   3.08593
   D19       -3.03975  -0.00229   0.00000  -0.04937  -0.04977  -3.08952
   D20       -0.11722   0.00268   0.00000   0.05384   0.05383  -0.06338
   D21        3.04986   0.00198   0.00000   0.04183   0.04251   3.09237
   D22       -0.11226   0.00221   0.00000   0.04973   0.05027  -0.06199
   D23        0.12209  -0.00257   0.00000  -0.05644  -0.05732   0.06477
   D24       -3.04004  -0.00234   0.00000  -0.04854  -0.04956  -3.08960
   D25        1.04719  -0.01043   0.00000   0.00000   0.00001   1.04720
   D26       -2.45555  -0.00005   0.00000   0.17686   0.17564  -2.27991
   D27       -2.31953  -0.00478   0.00000   0.10744   0.10726  -2.21227
   D28        0.46091   0.00560   0.00000   0.28430   0.28289   0.74381
   D29        0.05199  -0.00101   0.00000  -0.02240  -0.02238   0.02961
   D30       -3.10628  -0.00077   0.00000  -0.01555  -0.01546  -3.12174
   D31       -3.11025  -0.00077   0.00000  -0.01442  -0.01455  -3.12480
   D32        0.01467  -0.00053   0.00000  -0.00757  -0.00764   0.00704
   D33       -0.17855   0.00292   0.00000   0.07074   0.07233  -0.10622
   D34        2.97032   0.00542   0.00000   0.09348   0.09506   3.06538
   D35       -2.95731  -0.00585   0.00000  -0.09745  -0.09904  -3.05636
   D36        0.19155  -0.00335   0.00000  -0.07472  -0.07631   0.11524
   D37        0.00062  -0.00003   0.00000   0.00023   0.00023   0.00085
   D38       -3.14127  -0.00001   0.00000   0.00169   0.00169  -3.13958
   D39       -3.14152  -0.00005   0.00000  -0.00239  -0.00239   3.13928
   D40       -0.00022  -0.00003   0.00000  -0.00092  -0.00092  -0.00114
         Item               Value     Threshold  Converged?
 Maximum Force            0.006568     0.000450     NO 
 RMS     Force            0.001402     0.000300     NO 
 Maximum Displacement     0.370553     0.001800     NO 
 RMS     Displacement     0.060175     0.001200     NO 
 Predicted change in Energy=-2.567201D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:16:20 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        0.315038   -1.409297    0.151500
      2          6           0       -0.658745   -0.785695   -0.673694
      3          6           0       -0.727892    0.613265   -0.778208
      4          6           0        0.152078    1.447009   -0.040593
      5          6           0        1.154698    0.825964    0.750569
      6          1           0       -1.358175   -1.402529   -1.252110
      7          1           0       -1.478049    1.075086   -1.434479
      8          1           0        1.877343    1.449861    1.293866
      9          6           0        0.132585    2.946434   -0.200043
     10          6           0       -0.936282    3.718523    0.049094
     11          1           0       -1.915690    3.292236    0.298640
     12          1           0        1.112255    3.422795   -0.366210
     13          1           0       -0.882998    4.812510   -0.013430
     14          6           0        0.432971   -2.896113    0.296152
     15          1           0        1.242839   -3.225386    0.964449
     16          6           0       -0.339282   -3.823147   -0.296062
     17          1           0       -1.163146   -3.563387   -0.970431
     18          1           0       -0.174691   -4.893360   -0.125206
     19          6           0        1.221934   -0.571606    0.857186
     20          1           0        1.993208   -1.033164    1.489010
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420590   0.000000
     3  C    2.458214   1.404563   0.000000
     4  C    2.867392   2.458295   1.418996   0.000000
     5  C    2.461768   2.813280   2.434450   1.420170   0.000000
     6  H    2.183990   1.097384   2.164548   3.445069   3.910427
     7  H    3.450021   2.170843   1.098501   2.176822   3.430430
     8  H    3.452620   3.911617   3.432293   2.181131   1.098470
     9  C    4.373701   3.844391   2.553110   1.508006   2.538656
    10  C    5.279282   4.570277   3.220323   2.520387   3.637466
    11  H    5.205977   4.376627   3.122074   2.792061   3.964091
    12  H    4.924701   4.576284   3.383687   2.220743   2.827105
    13  H    6.338247   5.641466   4.271136   3.521182   4.541856
    14  C    1.498484   2.566380   3.849362   4.365203   3.818539
    15  H    2.195423   3.500232   4.653588   4.902157   4.057949
    16  C    2.540693   3.077462   4.479424   5.299173   4.994161
    17  H    2.843213   2.838669   4.203667   5.262934   5.253631
    18  H    3.529178   4.172296   5.572734   6.349347   5.936743
    19  C    1.422033   2.434416   2.807179   2.454670   1.403243
    20  H    2.178684   3.430945   3.905815   3.446840   2.169044
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487209   0.000000
     8  H    5.008663   4.340850   0.000000
     9  C    4.716216   2.760420   2.741473   0.000000
    10  C    5.300595   3.079328   3.822665   1.341889   0.000000
    11  H    4.975587   2.847979   4.332657   2.136280   1.096921
    12  H    5.492868   3.655490   2.689550   1.101946   2.111027
    13  H    6.355064   4.042499   4.542677   2.132715   1.097067
    14  C    2.799305   4.734712   4.687125   5.871269   6.759386
    15  H    3.873140   5.626024   4.729593   6.378093   7.335142
    16  C    2.794917   5.156110   5.936827   6.786686   7.573132
    17  H    2.187849   4.672252   6.285242   6.682079   7.356433
    18  H    3.854406   6.247822   6.816235   7.846170   8.647249
    19  C    3.434607   3.905539   2.169466   3.831582   4.869920
    20  H    4.345335   5.004111   2.493375   4.706593   5.764876
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.102825   0.000000
    13  H    1.864155   2.456990   0.000000
    14  C    6.619054   6.389737   7.826269   0.000000
    15  H    7.273169   6.781299   8.371571   1.100422   0.000000
    16  C    7.312140   7.390233   8.657371   1.344055   2.109339
    17  H    7.012590   7.372195   8.435045   2.144079   3.105925
    18  H    8.379421   8.418594   9.732322   2.129740   2.445174
    19  C    5.008586   4.178991   5.846146   2.518045   2.656029
    20  H    5.950256   4.906474   6.685940   2.706996   2.375722
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095902   0.000000
    18  H    1.096192   1.860182   0.000000
    19  C    3.786805   4.240229   4.646849   0.000000
    20  H    4.051048   4.734284   4.712387   1.098681   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.95D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.428334    0.218767    0.016776
      2          6           0        0.740513   -1.013490   -0.146075
      3          6           0       -0.660554   -1.051979   -0.237324
      4          6           0       -1.433528    0.133995   -0.139728
      5          6           0       -0.746624    1.371335   -0.021258
      6          1           0        1.309177   -1.949238   -0.218521
      7          1           0       -1.171991   -2.013739   -0.379298
      8          1           0       -1.321063    2.307148    0.008894
      9          6           0       -2.932027    0.111586   -0.307298
     10          6           0       -3.768420   -0.592889    0.470409
     11          1           0       -3.403198   -1.288985    1.235457
     12          1           0       -3.346772    0.857099   -1.004781
     13          1           0       -4.857211   -0.523325    0.355294
     14          6           0        2.920355    0.315204    0.116919
     15          1           0        3.303321    1.340441    0.231606
     16          6           0        3.793957   -0.705656    0.083031
     17          1           0        3.479455   -1.749701   -0.026782
     18          1           0        4.873269   -0.533021    0.166208
     19          6           0        0.652946    1.409488    0.072757
     20          1           0        1.165319    2.375144    0.182676
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2316187      0.6925108      0.6069230
 Leave Link  202 at Mon Sep  1 17:16:20 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.6923997585 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=   20 SFac= 1.00D+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 17:16:20 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:16:21 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:16:21 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.004268   -0.000428   -0.000581 Ang=   0.50 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.201444678789    
 Leave Link  401 at Mon Sep  1 17:16:21 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.294875456673    
 DIIS: error= 5.32D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.294875456673     IErMin= 1 ErrMin= 5.32D-03
 ErrMax= 5.32D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-03 BMatP= 2.05D-03
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.32D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 GapD=    0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.33D-03 MaxDP=3.97D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302202067127     Delta-E=       -0.007326610454 Rises=F Damp=F
 DIIS: error= 7.13D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302202067127     IErMin= 2 ErrMin= 7.13D-04
 ErrMax= 7.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-05 BMatP= 2.05D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.13D-03
 Coeff-Com: -0.113D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.112D+00 0.111D+01
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=3.68D-04 MaxDP=5.46D-03 DE=-7.33D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302293731242     Delta-E=       -0.000091664115 Rises=F Damp=F
 DIIS: error= 8.96D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302293731242     IErMin= 2 ErrMin= 7.13D-04
 ErrMax= 8.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-05 BMatP= 3.71D-05
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03
 Coeff-Com: -0.739D-01 0.677D+00 0.397D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.732D-01 0.670D+00 0.403D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=2.88D-03 DE=-9.17D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302335402114     Delta-E=       -0.000041670872 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302335402114     IErMin= 4 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 3.42D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03
 Coeff-Com: -0.785D-02 0.554D-01 0.158D+00 0.794D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.784D-02 0.553D-01 0.158D+00 0.795D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.87D-05 MaxDP=5.65D-04 DE=-4.17D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302336651428     Delta-E=       -0.000001249314 Rises=F Damp=F
 DIIS: error= 9.52D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302336651428     IErMin= 5 ErrMin= 9.52D-05
 ErrMax= 9.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 1.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-03-0.722D-02 0.668D-01 0.454D+00 0.487D+00
 Coeff:     -0.224D-03-0.722D-02 0.668D-01 0.454D+00 0.487D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=2.35D-04 DE=-1.25D-06 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.302336918186     Delta-E=       -0.000000266758 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302336918186     IErMin= 6 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 2.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.857D-03-0.980D-02 0.911D-02 0.949D-01 0.202D+00 0.703D+00
 Coeff:      0.857D-03-0.980D-02 0.911D-02 0.949D-01 0.202D+00 0.703D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=3.70D-05 DE=-2.67D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.302306273700     Delta-E=        0.000030644485 Rises=F Damp=F
 DIIS: error= 7.02D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302306273700     IErMin= 1 ErrMin= 7.02D-06
 ErrMax= 7.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 2.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=3.70D-05 DE= 3.06D-05 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302306272841     Delta-E=        0.000000000859 Rises=F Damp=F
 DIIS: error= 9.27D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302306273700     IErMin= 1 ErrMin= 7.02D-06
 ErrMax= 9.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 2.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.561D+00 0.439D+00
 Coeff:      0.561D+00 0.439D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=3.07D-05 DE= 8.59D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302306277347     Delta-E=       -0.000000004507 Rises=F Damp=F
 DIIS: error= 2.52D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302306277347     IErMin= 3 ErrMin= 2.52D-06
 ErrMax= 2.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 2.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.926D-01 0.217D+00 0.690D+00
 Coeff:      0.926D-01 0.217D+00 0.690D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=4.29D-07 MaxDP=1.07D-05 DE=-4.51D-09 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302306277649     Delta-E=       -0.000000000302 Rises=F Damp=F
 DIIS: error= 8.38D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302306277649     IErMin= 4 ErrMin= 8.38D-07
 ErrMax= 8.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 2.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.706D-02 0.729D-01 0.381D+00 0.553D+00
 Coeff:     -0.706D-02 0.729D-01 0.381D+00 0.553D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=3.34D-06 DE=-3.02D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302306277693     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302306277693     IErMin= 5 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 3.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.949D-02 0.279D-01 0.176D+00 0.318D+00 0.487D+00
 Coeff:     -0.949D-02 0.279D-01 0.176D+00 0.318D+00 0.487D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=4.30D-08 MaxDP=7.75D-07 DE=-4.40D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.302306277700     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 3.22D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302306277700     IErMin= 6 ErrMin= 3.22D-08
 ErrMax= 3.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-14 BMatP= 3.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-02 0.690D-02 0.479D-01 0.950D-01 0.188D+00 0.666D+00
 Coeff:     -0.320D-02 0.690D-02 0.479D-01 0.950D-01 0.188D+00 0.666D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=7.84D-09 MaxDP=1.33D-07 DE=-6.93D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302306278     A.U. after   12 cycles
            NFock= 12  Conv=0.78D-08     -V/T= 2.0172
 KE= 3.758534420877D+02 PE=-1.776052261151D+03 EE= 5.722041130268D+02
 Leave Link  502 at Mon Sep  1 17:16:32 2014, MaxMem=   131072000 cpu:        11.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:16:33 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 17:16:33 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:16:36 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.32482065D-02 2.39955428D-02-3.52690710D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000090726    0.000313819    0.000248184
      2        6           0.000373397    0.000416848   -0.000380132
      3        6          -0.003988151    0.000338017    0.004349888
      4        6           0.007011341   -0.003394912   -0.011525241
      5        6          -0.001238745    0.000786450    0.000754086
      6        1          -0.000190365   -0.000155153   -0.000046315
      7        1          -0.000198773   -0.000148725    0.000147967
      8        1          -0.000038262    0.000038515    0.000139897
      9        6           0.000104836    0.003666273    0.015445027
     10        6          -0.001173678   -0.000714497   -0.006485372
     11        1          -0.000096492   -0.000111471   -0.000147301
     12        1          -0.000289624   -0.000655905   -0.002454261
     13        1          -0.000065362   -0.000206979    0.000043327
     14        6          -0.000233973   -0.000021426   -0.000045925
     15        1           0.000063664    0.000031514   -0.000045624
     16        6           0.000034052    0.000081706    0.000103535
     17        1          -0.000040092    0.000021493   -0.000069213
     18        1           0.000031648   -0.000005294   -0.000020624
     19        6          -0.000199223   -0.000368686   -0.000016284
     20        1           0.000043077    0.000088416    0.000004380
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015445027 RMS     0.002985602
 Leave Link  716 at Mon Sep  1 17:16:36 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006115189 RMS     0.001030578
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point     9 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37804D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -2.74D-03 DEPred=-2.57D-03 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 4.24D-01 DXNew= 3.1715D+00 1.2730D+00
 Trust test= 1.07D+00 RLast= 4.24D-01 DXMaxT set to 1.89D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00238   0.01416   0.01669   0.01759   0.01937
     Eigenvalues ---    0.01957   0.01973   0.02096   0.02142   0.02396
     Eigenvalues ---    0.02496   0.02771   0.02911   0.03448   0.04155
     Eigenvalues ---    0.04336   0.13801   0.14051   0.14955   0.15777
     Eigenvalues ---    0.15977   0.15993   0.16004   0.16040   0.16060
     Eigenvalues ---    0.16236   0.18829   0.20011   0.21967   0.22697
     Eigenvalues ---    0.23070   0.24093   0.25129   0.32599   0.33242
     Eigenvalues ---    0.33570   0.33651   0.33842   0.33967   0.34098
     Eigenvalues ---    0.34108   0.34140   0.34287   0.34577   0.35315
     Eigenvalues ---    0.36084   0.40357   0.40771   0.43377   0.46920
     Eigenvalues ---    0.49874   0.56436   0.659381000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.92531282D-05 EMin= 2.38379949D-03
 Quartic linear search produced a step of  0.41215.
 Iteration  1 RMS(Cart)=  0.02942714 RMS(Int)=  0.00107012
 Iteration  2 RMS(Cart)=  0.00111115 RMS(Int)=  0.00055697
 Iteration  3 RMS(Cart)=  0.00000134 RMS(Int)=  0.00055697
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00055697
 Iteration  1 RMS(Cart)=  0.00009588 RMS(Int)=  0.00005464
 Iteration  2 RMS(Cart)=  0.00005275 RMS(Int)=  0.00006102
 Iteration  3 RMS(Cart)=  0.00002902 RMS(Int)=  0.00006900
 Iteration  4 RMS(Cart)=  0.00001597 RMS(Int)=  0.00007431
 Iteration  5 RMS(Cart)=  0.00000878 RMS(Int)=  0.00007745
 Iteration  6 RMS(Cart)=  0.00000483 RMS(Int)=  0.00007923
 Iteration  7 RMS(Cart)=  0.00000266 RMS(Int)=  0.00008023
 Iteration  8 RMS(Cart)=  0.00000146 RMS(Int)=  0.00008078
 Iteration  9 RMS(Cart)=  0.00000080 RMS(Int)=  0.00008109
 ITry= 1 IFail=0 DXMaxC= 1.80D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68453  -0.00005   0.00025  -0.00059  -0.00043   2.68410
    R2        2.83172  -0.00013   0.00044  -0.00055  -0.00011   2.83162
    R3        2.68725  -0.00010   0.00199  -0.00282  -0.00091   2.68634
    R4        2.65424  -0.00053   0.00182  -0.00241  -0.00060   2.65364
    R5        2.07376   0.00023  -0.00036   0.00103   0.00068   2.07443
    R6        2.68151  -0.00010  -0.00366   0.00214  -0.00143   2.68008
    R7        2.07587  -0.00002   0.00006  -0.00012  -0.00006   2.07581
    R8        2.68373  -0.00083  -0.00154  -0.00147  -0.00293   2.68080
    R9        2.84972   0.00131   0.00508   0.00177   0.00684   2.85656
   R10        2.07581   0.00007  -0.00010   0.00006  -0.00004   2.07577
   R11        2.65174   0.00010  -0.00012   0.00107   0.00095   2.65270
   R12        2.53580  -0.00076  -0.00431   0.00033  -0.00398   2.53182
   R13        2.08238  -0.00017   0.00034  -0.00076  -0.00042   2.08196
   R14        2.07288   0.00010  -0.00238   0.00296   0.00058   2.07346
   R15        2.07316  -0.00021   0.00037  -0.00112  -0.00075   2.07241
   R16        2.07950   0.00001  -0.00016   0.00024   0.00008   2.07958
   R17        2.53990  -0.00009  -0.00017  -0.00014  -0.00031   2.53959
   R18        2.07095   0.00008  -0.00019   0.00046   0.00027   2.07123
   R19        2.07150   0.00001  -0.00006   0.00006   0.00000   2.07150
   R20        2.07621   0.00000  -0.00004   0.00017   0.00013   2.07634
    A1        2.14787  -0.00033  -0.00021  -0.00115  -0.00131   2.14656
    A2        2.05650   0.00021   0.00152  -0.00007   0.00130   2.05780
    A3        2.07876   0.00013  -0.00123   0.00122   0.00005   2.07881
    A4        2.11086  -0.00012  -0.00076   0.00031  -0.00053   2.11033
    A5        2.09016   0.00004   0.00076  -0.00085  -0.00008   2.09008
    A6        2.08203   0.00009   0.00002   0.00069   0.00073   2.08276
    A7        2.11298  -0.00021  -0.00325   0.00170  -0.00144   2.11154
    A8        2.09071  -0.00007   0.00342  -0.00295   0.00040   2.09111
    A9        2.07947   0.00027  -0.00017   0.00129   0.00106   2.08053
   A10        2.06060   0.00061   0.00809  -0.00340   0.00397   2.06457
   A11        2.11910  -0.00023  -0.00472   0.00240  -0.00344   2.11566
   A12        2.09768  -0.00012   0.00286   0.00147   0.00326   2.10094
   A13        2.08473   0.00016   0.00288  -0.00172   0.00109   2.08582
   A14        2.10795  -0.00030  -0.00435   0.00236  -0.00187   2.10608
   A15        2.09044   0.00014   0.00152  -0.00066   0.00079   2.09123
   A16        2.16852   0.00051  -0.00012   0.00168  -0.00111   2.16742
   A17        2.02004  -0.00074  -0.00227   0.00603   0.00101   2.02105
   A18        2.07993   0.00096   0.01873  -0.00592   0.01022   2.09015
   A19        2.12921  -0.00015  -0.00306   0.00039  -0.00273   2.12648
   A20        2.12291   0.00014   0.00170   0.00041   0.00205   2.12497
   A21        2.03070   0.00001   0.00123  -0.00027   0.00091   2.03161
   A22        1.99703  -0.00001   0.00005  -0.00016  -0.00010   1.99692
   A23        2.21006  -0.00005   0.00000  -0.00026  -0.00025   2.20981
   A24        2.07609   0.00007  -0.00006   0.00042   0.00036   2.07645
   A25        2.14075   0.00000  -0.00009   0.00012   0.00002   2.14077
   A26        2.11582  -0.00001   0.00013  -0.00020  -0.00007   2.11575
   A27        2.02662   0.00001  -0.00003   0.00008   0.00005   2.02666
   A28        2.11582  -0.00013   0.00036  -0.00067  -0.00036   2.11546
   A29        2.07785   0.00017  -0.00030   0.00067   0.00038   2.07824
   A30        2.08947  -0.00004  -0.00003   0.00001   0.00000   2.08948
    D1       -3.13967  -0.00011  -0.00006  -0.00408  -0.00410   3.13941
    D2       -0.01572   0.00022   0.00087   0.00605   0.00688  -0.00885
    D3       -0.00904   0.00013   0.00530  -0.00452   0.00080  -0.00824
    D4        3.11491   0.00046   0.00623   0.00561   0.01178   3.12669
    D5        3.13237   0.00008   0.00078   0.00126   0.00202   3.13439
    D6       -0.01226   0.00013  -0.00026   0.00354   0.00326  -0.00900
    D7        0.00187  -0.00017  -0.00468   0.00172  -0.00295  -0.00108
    D8        3.14043  -0.00012  -0.00572   0.00399  -0.00171   3.13871
    D9        0.00667  -0.00023  -0.00438  -0.00057  -0.00489   0.00178
   D10       -3.12523  -0.00037  -0.00721  -0.00143  -0.00863  -3.13386
   D11        3.13776   0.00000   0.00078  -0.00100  -0.00019   3.13756
   D12        0.00585  -0.00014  -0.00206  -0.00186  -0.00393   0.00192
   D13       -0.02491   0.00067   0.00729   0.00861   0.01579  -0.00913
   D14        3.12444   0.00052   0.00805   0.00322   0.01112   3.13556
   D15        3.13424   0.00034   0.00636  -0.00146   0.00486   3.13910
   D16        0.00041   0.00019   0.00712  -0.00685   0.00019   0.00060
   D17        0.05979  -0.00131  -0.01977  -0.00745  -0.02747   0.03232
   D18        3.08593   0.00130   0.02293  -0.00275   0.02011   3.10604
   D19       -3.08952  -0.00116  -0.02051  -0.00212  -0.02283  -3.11235
   D20       -0.06338   0.00145   0.02219   0.00258   0.02475  -0.03864
   D21        3.09237   0.00111   0.01752   0.00406   0.02194   3.11431
   D22       -0.06199   0.00121   0.02072   0.00233   0.02333  -0.03866
   D23        0.06477  -0.00145  -0.02362  -0.00065  -0.02476   0.04000
   D24       -3.08960  -0.00135  -0.02043  -0.00238  -0.02337  -3.11297
   D25        1.04720  -0.00612   0.00000   0.00000   0.00000   1.04720
   D26       -2.27991  -0.00148   0.07239   0.01063   0.08234  -2.19757
   D27       -2.21227  -0.00341   0.04421   0.00449   0.04860  -2.16367
   D28        0.74381   0.00122   0.11660   0.01511   0.13093   0.87474
   D29        0.02961  -0.00047  -0.00922   0.00172  -0.00751   0.02210
   D30       -3.12174  -0.00032  -0.00637   0.00259  -0.00374  -3.12548
   D31       -3.12480  -0.00037  -0.00600  -0.00002  -0.00611  -3.13091
   D32        0.00704  -0.00022  -0.00315   0.00085  -0.00234   0.00469
   D33       -0.10622   0.00215   0.02981   0.01567   0.04629  -0.05993
   D34        3.06538   0.00229   0.03918  -0.00597   0.03403   3.09941
   D35       -3.05636  -0.00246  -0.04082   0.00349  -0.03814  -3.09450
   D36        0.11524  -0.00232  -0.03145  -0.01814  -0.05041   0.06484
   D37        0.00085   0.00000   0.00009  -0.00056  -0.00047   0.00038
   D38       -3.13958  -0.00006   0.00070  -0.00150  -0.00080  -3.14038
   D39        3.13928   0.00005  -0.00099   0.00180   0.00082   3.14009
   D40       -0.00114  -0.00001  -0.00038   0.00086   0.00048  -0.00066
         Item               Value     Threshold  Converged?
 Maximum Force            0.001882     0.000450     NO 
 RMS     Force            0.000378     0.000300     NO 
 Maximum Displacement     0.179870     0.001800     NO 
 RMS     Displacement     0.029550     0.001200     NO 
 Predicted change in Energy=-2.744129D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:16:36 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        0.316449   -1.406544    0.150950
      2          6           0       -0.647860   -0.782922   -0.684897
      3          6           0       -0.714032    0.615751   -0.790922
      4          6           0        0.172235    1.446174   -0.058577
      5          6           0        1.155780    0.827224    0.755068
      6          1           0       -1.348703   -1.399759   -1.262276
      7          1           0       -1.463369    1.078837   -1.447184
      8          1           0        1.869076    1.451003    1.310675
      9          6           0        0.136012    2.950432   -0.203192
     10          6           0       -0.934608    3.707529    0.071752
     11          1           0       -1.892617    3.266934    0.375078
     12          1           0        1.093451    3.430473   -0.461393
     13          1           0       -0.904812    4.800724   -0.010266
     14          6           0        0.426658   -2.893372    0.300885
     15          1           0        1.227972   -3.224037    0.978807
     16          6           0       -0.342240   -3.818532   -0.298214
     17          1           0       -1.157239   -3.556990   -0.982824
     18          1           0       -0.183685   -4.889002   -0.123302
     19          6           0        1.216482   -0.570765    0.866645
     20          1           0        1.975051   -1.033158    1.513187
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420364   0.000000
     3  C    2.457374   1.404245   0.000000
     4  C    2.864035   2.456359   1.418238   0.000000
     5  C    2.461535   2.814105   2.435365   1.418619   0.000000
     6  H    2.184029   1.097742   2.165009   3.444050   3.911722
     7  H    3.449478   2.170779   1.098469   2.176778   3.431204
     8  H    3.452707   3.912505   3.433191   2.180400   1.098449
     9  C    4.375067   3.845052   2.553182   1.511628   2.542873
    10  C    5.265468   4.562772   3.217445   2.521074   3.623920
    11  H    5.174128   4.367413   3.126882   2.786904   3.922920
    12  H    4.937147   4.564516   3.361286   2.224487   2.874120
    13  H    6.328321   5.630120   4.261435   3.523545   4.540978
    14  C    1.498428   2.565220   3.848007   4.361835   3.818473
    15  H    2.195337   3.499385   4.652664   4.899144   4.058076
    16  C    2.540336   3.075363   4.477037   5.295209   4.993648
    17  H    2.842819   2.836139   4.200598   5.258649   5.252777
    18  H    3.528861   4.170221   5.570393   6.345496   5.936408
    19  C    1.421550   2.434761   2.807531   2.452454   1.403747
    20  H    2.178548   3.431305   3.906276   3.444950   2.169556
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.488128   0.000000
     8  H    5.010092   4.341599   0.000000
     9  C    4.717012   2.758333   2.746559   0.000000
    10  C    5.294856   3.081684   3.806242   1.339782   0.000000
    11  H    4.975419   2.879698   4.280570   2.133051   1.097230
    12  H    5.471442   3.610997   2.767692   1.101724   2.115189
    13  H    6.341180   4.028544   4.545324   2.131693   1.096673
    14  C    2.797545   4.733539   4.687626   5.872701   6.743696
    15  H    3.871653   5.625253   4.730449   6.380718   7.317520
    16  C    2.791567   5.153765   5.936872   6.786504   7.558398
    17  H    2.183666   4.669073   6.284801   6.680335   7.344041
    18  H    3.850888   6.245427   6.816581   7.846356   8.631470
    19  C    3.435071   3.905968   2.170389   3.835465   4.854157
    20  H    4.345680   5.004703   2.494654   4.711371   5.746126
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105323   0.000000
    13  H    1.864608   2.464581   0.000000
    14  C    6.582850   6.404428   7.814650   0.000000
    15  H    7.227397   6.809902   8.362046   1.100464   0.000000
    16  C    7.284286   7.391611   8.642395   1.343892   2.109448
    17  H    6.996472   7.359493   8.417897   2.144068   3.106137
    18  H    8.347941   8.423719   9.717180   2.129552   2.445308
    19  C    4.963473   4.217668   5.841383   2.517620   2.655666
    20  H    5.894484   4.959858   6.681969   2.706953   2.375634
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096047   0.000000
    18  H    1.096193   1.860333   0.000000
    19  C    3.786094   4.239414   4.646249   0.000000
    20  H    4.050842   4.734030   4.712300   1.098750   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.16D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.425865    0.220071    0.014973
      2          6           0        0.740370   -1.012702   -0.151763
      3          6           0       -0.660212   -1.052480   -0.245002
      4          6           0       -1.431282    0.135106   -0.164438
      5          6           0       -0.749376    1.371470   -0.027012
      6          1           0        1.310357   -1.948716   -0.215251
      7          1           0       -1.171450   -2.015384   -0.379482
      8          1           0       -1.325630    2.305845    0.011272
      9          6           0       -2.935595    0.103888   -0.309648
     10          6           0       -3.755604   -0.583260    0.496844
     11          1           0       -3.373148   -1.225412    1.300139
     12          1           0       -3.357244    0.773108   -1.076560
     13          1           0       -4.845290   -0.546680    0.378789
     14          6           0        2.917342    0.316201    0.122398
     15          1           0        3.299697    1.341214    0.241449
     16          6           0        3.790793   -0.704580    0.088734
     17          1           0        3.476559   -1.748327   -0.026017
     18          1           0        4.869781   -0.532335    0.176803
     19          6           0        0.650214    1.409904    0.073871
     20          1           0        1.161281    2.374977    0.195105
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2163744      0.6934964      0.6086174
 Leave Link  202 at Mon Sep  1 17:16:36 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.8091217780 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=   20 SFac= 1.00D+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 17:16:36 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:16:37 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:16:37 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.002723   -0.000210   -0.000340 Ang=   0.32 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.201827615118    
 Leave Link  401 at Mon Sep  1 17:16:37 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.300897199554    
 DIIS: error= 2.63D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.300897199554     IErMin= 1 ErrMin= 2.63D-03
 ErrMax= 2.63D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-04 BMatP= 4.72D-04
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 GapD=    0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.12D-03 MaxDP=1.97D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302610087416     Delta-E=       -0.001712887861 Rises=F Damp=F
 DIIS: error= 3.45D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302610087416     IErMin= 2 ErrMin= 3.45D-04
 ErrMax= 3.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-06 BMatP= 4.72D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03
 Coeff-Com: -0.119D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.119D+00 0.112D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.68D-04 MaxDP=2.62D-03 DE=-1.71D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302636772104     Delta-E=       -0.000026684689 Rises=F Damp=F
 DIIS: error= 3.00D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302636772104     IErMin= 3 ErrMin= 3.00D-04
 ErrMax= 3.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-06 BMatP= 7.62D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03
 Coeff-Com: -0.696D-01 0.624D+00 0.446D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.694D-01 0.622D+00 0.448D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.70D-05 MaxDP=1.02D-03 DE=-2.67D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302640523854     Delta-E=       -0.000003751750 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302640523854     IErMin= 4 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.28D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
 Coeff-Com: -0.391D-02 0.192D-01 0.241D+00 0.743D+00
 Coeff-En:   0.000D+00 0.000D+00 0.989D-01 0.901D+00
 Coeff:     -0.390D-02 0.192D-01 0.241D+00 0.744D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=2.95D-04 DE=-3.75D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302640951999     Delta-E=       -0.000000428144 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302640951999     IErMin= 5 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 3.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-03-0.118D-01 0.102D+00 0.362D+00 0.547D+00
 Coeff:      0.475D-03-0.118D-01 0.102D+00 0.362D+00 0.547D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.62D-06 MaxDP=9.27D-05 DE=-4.28D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.302600748776     Delta-E=        0.000040203223 Rises=F Damp=F
 DIIS: error= 9.89D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302600748776     IErMin= 1 ErrMin= 9.89D-06
 ErrMax= 9.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 2.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.62D-06 MaxDP=9.27D-05 DE= 4.02D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302600746522     Delta-E=        0.000000002254 Rises=F Damp=F
 DIIS: error= 1.62D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302600748776     IErMin= 1 ErrMin= 9.89D-06
 ErrMax= 1.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 2.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.580D+00 0.420D+00
 Coeff:      0.580D+00 0.420D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=4.16D-05 DE= 2.25D-09 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302600753480     Delta-E=       -0.000000006958 Rises=F Damp=F
 DIIS: error= 2.11D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302600753480     IErMin= 3 ErrMin= 2.11D-06
 ErrMax= 2.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 2.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.763D-01 0.153D+00 0.770D+00
 Coeff:      0.763D-01 0.153D+00 0.770D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.05D-07 MaxDP=7.91D-06 DE=-6.96D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302600753582     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302600753582     IErMin= 4 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-11 BMatP= 1.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-01 0.549D-01 0.518D+00 0.443D+00
 Coeff:     -0.159D-01 0.549D-01 0.518D+00 0.443D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=3.95D-06 DE=-1.02D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302600753691     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302600753691     IErMin= 5 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-13 BMatP= 8.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.835D-02 0.154D-01 0.169D+00 0.166D+00 0.659D+00
 Coeff:     -0.835D-02 0.154D-01 0.169D+00 0.166D+00 0.659D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=4.44D-07 DE=-1.08D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302600753690     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 4.56D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.302600753691     IErMin= 6 ErrMin= 4.56D-08
 ErrMax= 4.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 5.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.264D-02 0.216D-02 0.327D-01 0.402D-01 0.365D+00 0.562D+00
 Coeff:     -0.264D-02 0.216D-02 0.327D-01 0.402D-01 0.365D+00 0.562D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.00D-08 MaxDP=1.61D-07 DE= 7.96D-13 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.302600753693     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302600753693     IErMin= 7 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-15 BMatP= 1.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-03-0.441D-03-0.665D-03 0.292D-02 0.101D+00 0.254D+00
 Coeff-Com:  0.643D+00
 Coeff:     -0.398D-03-0.441D-03-0.665D-03 0.292D-02 0.101D+00 0.254D+00
 Coeff:      0.643D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.64D-09 MaxDP=4.45D-08 DE=-2.84D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302600754     A.U. after   12 cycles
            NFock= 12  Conv=0.26D-08     -V/T= 2.0172
 KE= 3.758554426487D+02 PE=-1.776287716507D+03 EE= 5.723205513261D+02
 Leave Link  502 at Mon Sep  1 17:16:49 2014, MaxMem=   131072000 cpu:        11.8
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:16:50 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 17:16:50 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:16:53 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.05732827D-02 1.83533456D-02-6.82197300D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000132652   -0.000015970    0.000161206
      2        6          -0.000237856    0.000094777   -0.000090844
      3        6          -0.002833873    0.000153094    0.002921890
      4        6           0.003758933   -0.000663018   -0.006817237
      5        6          -0.000184192    0.000139379   -0.000007915
      6        1           0.000058916    0.000046308    0.000021170
      7        1          -0.000024107   -0.000081814    0.000028611
      8        1           0.000049802    0.000007087    0.000017242
      9        6           0.001048943    0.000636802    0.008193954
     10        6          -0.001940593   -0.000359203   -0.004191161
     11        1           0.000115050    0.000199723   -0.000080489
     12        1           0.000028128   -0.000020366   -0.000138553
     13        1          -0.000020648    0.000073367    0.000016246
     14        6          -0.000023646   -0.000055253    0.000007368
     15        1          -0.000001293    0.000000729   -0.000039975
     16        6          -0.000078687   -0.000043208   -0.000006012
     17        1           0.000053626   -0.000027945    0.000011022
     18        1           0.000007768   -0.000008513   -0.000019601
     19        6           0.000091321   -0.000154525    0.000053472
     20        1          -0.000000244    0.000078549   -0.000040393
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008193954 RMS     0.001673707
 Leave Link  716 at Mon Sep  1 17:16:53 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004332348 RMS     0.000687303
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point     9 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .94127D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3
 DE= -2.94D-04 DEPred=-2.74D-04 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 1.98D-01 DXNew= 3.1715D+00 5.9369D-01
 Trust test= 1.07D+00 RLast= 1.98D-01 DXMaxT set to 1.89D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00238   0.01315   0.01672   0.01754   0.01928
     Eigenvalues ---    0.01956   0.01974   0.02097   0.02142   0.02376
     Eigenvalues ---    0.02495   0.02770   0.02910   0.03442   0.04156
     Eigenvalues ---    0.04330   0.13935   0.14064   0.14965   0.15777
     Eigenvalues ---    0.15976   0.15993   0.16005   0.16039   0.16059
     Eigenvalues ---    0.16236   0.18853   0.20058   0.21971   0.22724
     Eigenvalues ---    0.23086   0.24138   0.25128   0.32603   0.33189
     Eigenvalues ---    0.33596   0.33650   0.33843   0.33972   0.34098
     Eigenvalues ---    0.34110   0.34140   0.34298   0.34581   0.35292
     Eigenvalues ---    0.36064   0.40363   0.40778   0.43387   0.46946
     Eigenvalues ---    0.49894   0.56438   0.661131000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-2.72521983D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.94D-04 SmlDif=  1.00D-05
 RMS Error=  0.1994530007D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.03160   -0.03160
 Iteration  1 RMS(Cart)=  0.00181429 RMS(Int)=  0.00000648
 Iteration  2 RMS(Cart)=  0.00000242 RMS(Int)=  0.00000628
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000628
 Iteration  1 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000035
 ITry= 1 IFail=0 DXMaxC= 7.64D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68410   0.00023  -0.00001   0.00058   0.00057   2.68467
    R2        2.83162   0.00013   0.00000   0.00040   0.00039   2.83201
    R3        2.68634   0.00007  -0.00003   0.00001  -0.00002   2.68632
    R4        2.65364  -0.00003  -0.00002  -0.00013  -0.00015   2.65349
    R5        2.07443  -0.00007   0.00002  -0.00025  -0.00023   2.07420
    R6        2.68008   0.00019  -0.00005   0.00053   0.00048   2.68056
    R7        2.07581  -0.00004   0.00000  -0.00006  -0.00006   2.07575
    R8        2.68080  -0.00008  -0.00009  -0.00026  -0.00035   2.68045
    R9        2.85656   0.00018   0.00022   0.00017   0.00038   2.85695
   R10        2.07577   0.00005   0.00000   0.00014   0.00014   2.07590
   R11        2.65270   0.00012   0.00003   0.00034   0.00037   2.65307
   R12        2.53182   0.00055  -0.00013   0.00085   0.00073   2.53255
   R13        2.08196   0.00005  -0.00001   0.00022   0.00021   2.08216
   R14        2.07346  -0.00020   0.00002  -0.00046  -0.00044   2.07302
   R15        2.07241   0.00007  -0.00002   0.00019   0.00016   2.07257
   R16        2.07958  -0.00003   0.00000  -0.00007  -0.00007   2.07951
   R17        2.53959   0.00007  -0.00001   0.00014   0.00013   2.53971
   R18        2.07123  -0.00005   0.00001  -0.00016  -0.00015   2.07108
   R19        2.07150   0.00001   0.00000   0.00002   0.00002   2.07152
   R20        2.07634  -0.00006   0.00000  -0.00017  -0.00016   2.07618
    A1        2.14656  -0.00005  -0.00004  -0.00012  -0.00016   2.14640
    A2        2.05780  -0.00003   0.00004  -0.00026  -0.00022   2.05758
    A3        2.07881   0.00007   0.00000   0.00038   0.00038   2.07919
    A4        2.11033   0.00003  -0.00002   0.00021   0.00019   2.11052
    A5        2.09008  -0.00001   0.00000  -0.00012  -0.00013   2.08995
    A6        2.08276  -0.00002   0.00002  -0.00010  -0.00007   2.08268
    A7        2.11154  -0.00005  -0.00005  -0.00002  -0.00006   2.11148
    A8        2.09111  -0.00005   0.00001  -0.00034  -0.00033   2.09078
    A9        2.08053   0.00010   0.00003   0.00036   0.00039   2.08092
   A10        2.06457   0.00006   0.00013  -0.00023  -0.00011   2.06446
   A11        2.11566   0.00010  -0.00011   0.00033   0.00021   2.11587
   A12        2.10094  -0.00008   0.00010  -0.00010   0.00000   2.10094
   A13        2.08582   0.00001   0.00003   0.00000   0.00003   2.08585
   A14        2.10608   0.00003  -0.00006   0.00034   0.00028   2.10636
   A15        2.09123  -0.00004   0.00002  -0.00032  -0.00030   2.09094
   A16        2.16742   0.00035  -0.00003   0.00142   0.00136   2.16877
   A17        2.02105  -0.00024   0.00003  -0.00078  -0.00078   2.02026
   A18        2.09015   0.00011   0.00032  -0.00058  -0.00028   2.08987
   A19        2.12648   0.00016  -0.00009   0.00111   0.00103   2.12751
   A20        2.12497  -0.00005   0.00006  -0.00050  -0.00043   2.12453
   A21        2.03161  -0.00011   0.00003  -0.00062  -0.00059   2.03102
   A22        1.99692  -0.00003   0.00000  -0.00011  -0.00012   1.99681
   A23        2.20981   0.00007  -0.00001   0.00036   0.00035   2.21016
   A24        2.07645  -0.00004   0.00001  -0.00024  -0.00023   2.07622
   A25        2.14077   0.00001   0.00000   0.00009   0.00009   2.14086
   A26        2.11575   0.00000   0.00000   0.00001   0.00001   2.11576
   A27        2.02666  -0.00002   0.00000  -0.00010  -0.00010   2.02656
   A28        2.11546  -0.00002  -0.00001  -0.00003  -0.00004   2.11541
   A29        2.07824   0.00007   0.00001   0.00044   0.00045   2.07869
   A30        2.08948  -0.00005   0.00000  -0.00041  -0.00041   2.08907
    D1        3.13941   0.00002  -0.00013   0.00211   0.00198   3.14139
    D2       -0.00885   0.00009   0.00022   0.00041   0.00063  -0.00822
    D3       -0.00824   0.00014   0.00003   0.00091   0.00093  -0.00730
    D4        3.12669   0.00020   0.00037  -0.00079  -0.00042   3.12627
    D5        3.13439   0.00005   0.00006   0.00034   0.00041   3.13480
    D6       -0.00900   0.00007   0.00010   0.00139   0.00149  -0.00751
    D7       -0.00108  -0.00007  -0.00009   0.00156   0.00147   0.00039
    D8        3.13871  -0.00005  -0.00005   0.00261   0.00255   3.14127
    D9        0.00178  -0.00011  -0.00015   0.00072   0.00057   0.00235
   D10       -3.13386  -0.00020  -0.00027   0.00088   0.00061  -3.13325
   D11        3.13756   0.00000  -0.00001  -0.00043  -0.00044   3.13712
   D12        0.00192  -0.00009  -0.00012  -0.00027  -0.00040   0.00153
   D13       -0.00913   0.00027   0.00050  -0.00172  -0.00123  -0.01035
   D14        3.13556   0.00020   0.00035  -0.00009   0.00026   3.13582
   D15        3.13910   0.00020   0.00015  -0.00003   0.00012   3.13922
   D16        0.00060   0.00013   0.00001   0.00160   0.00161   0.00221
   D17        0.03232  -0.00068  -0.00087   0.00087   0.00001   0.03232
   D18        3.10604   0.00082   0.00064   0.00100   0.00163   3.10767
   D19       -3.11235  -0.00061  -0.00072  -0.00075  -0.00147  -3.11383
   D20       -0.03864   0.00089   0.00078  -0.00063   0.00015  -0.03849
   D21        3.11431   0.00058   0.00069  -0.00106  -0.00036   3.11395
   D22       -0.03866   0.00070   0.00074   0.00074   0.00148  -0.03718
   D23        0.04000  -0.00091  -0.00078  -0.00120  -0.00198   0.03802
   D24       -3.11297  -0.00079  -0.00074   0.00061  -0.00014  -3.11311
   D25        1.04720  -0.00433   0.00000   0.00000   0.00000   1.04720
   D26       -2.19757  -0.00194   0.00260   0.00067   0.00327  -2.19430
   D27       -2.16367  -0.00279   0.00154   0.00012   0.00165  -2.16202
   D28        0.87474  -0.00041   0.00414   0.00079   0.00492   0.87966
   D29        0.02210  -0.00032  -0.00024  -0.00155  -0.00179   0.02031
   D30       -3.12548  -0.00023  -0.00012  -0.00171  -0.00183  -3.12731
   D31       -3.13091  -0.00020  -0.00019   0.00026   0.00006  -3.13084
   D32        0.00469  -0.00010  -0.00007   0.00010   0.00003   0.00472
   D33       -0.05993   0.00120   0.00146  -0.00076   0.00071  -0.05922
   D34        3.09941   0.00122   0.00108  -0.00053   0.00055   3.09996
   D35       -3.09450  -0.00126  -0.00121  -0.00146  -0.00267  -3.09716
   D36        0.06484  -0.00124  -0.00159  -0.00123  -0.00282   0.06201
   D37        0.00038   0.00001  -0.00001   0.00008   0.00006   0.00044
   D38       -3.14038  -0.00003  -0.00003  -0.00106  -0.00109  -3.14146
   D39        3.14009   0.00004   0.00003   0.00117   0.00120   3.14129
   D40       -0.00066  -0.00001   0.00002   0.00003   0.00005  -0.00061
         Item               Value     Threshold  Converged?
 Maximum Force            0.000552     0.000450     NO 
 RMS     Force            0.000094     0.000300     YES
 Maximum Displacement     0.007635     0.001800     NO 
 RMS     Displacement     0.001813     0.001200     NO 
 Predicted change in Energy=-1.777026D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:16:53 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        0.315629   -1.406945    0.152320
      2          6           0       -0.648994   -0.783177   -0.683567
      3          6           0       -0.714333    0.615350   -0.790968
      4          6           0        0.172231    1.446065   -0.058822
      5          6           0        1.154826    0.827212    0.755724
      6          1           0       -1.349775   -1.400050   -1.260750
      7          1           0       -1.464111    1.077914   -1.447041
      8          1           0        1.868558    1.450977    1.310929
      9          6           0        0.135816    2.950557   -0.203086
     10          6           0       -0.934116    3.709206    0.072132
     11          1           0       -1.892615    3.270974    0.376487
     12          1           0        1.092883    3.429693   -0.464791
     13          1           0       -0.902727    4.802380   -0.010734
     14          6           0        0.426194   -2.894035    0.301474
     15          1           0        1.227232   -3.224732    0.979649
     16          6           0       -0.341153   -3.819490   -0.299306
     17          1           0       -1.155137   -3.558305   -0.985131
     18          1           0       -0.181530   -4.889972   -0.125393
     19          6           0        1.215949   -0.570950    0.867382
     20          1           0        1.975172   -1.032672    1.513492
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420666   0.000000
     3  C    2.457700   1.404165   0.000000
     4  C    2.864405   2.456469   1.418493   0.000000
     5  C    2.461668   2.814014   2.435343   1.418434   0.000000
     6  H    2.184121   1.097618   2.164790   3.444053   3.911507
     7  H    3.449631   2.170476   1.098437   2.177224   3.431305
     8  H    3.452779   3.912483   3.433303   2.180313   1.098521
     9  C    4.375668   3.845459   2.553733   1.511831   2.542890
    10  C    5.267191   4.564415   3.219502   2.522491   3.624481
    11  H    5.177791   4.371092   3.131076   2.789870   3.924626
    12  H    4.937411   4.564019   3.360498   2.224228   2.875135
    13  H    6.329826   5.631654   4.263271   3.524585   4.541249
    14  C    1.498635   2.565552   3.848378   4.362429   3.819022
    15  H    2.195414   3.499672   4.653062   4.899776   4.058773
    16  C    2.540806   3.075974   4.477588   5.295986   4.994285
    17  H    2.843465   2.836980   4.201356   5.259627   5.253500
    18  H    3.529273   4.170833   5.570946   6.346255   5.937038
    19  C    1.421540   2.434850   2.807742   2.452662   1.403945
    20  H    2.178750   3.431553   3.906398   3.444837   2.169412
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487585   0.000000
     8  H    5.009945   4.341918   0.000000
     9  C    4.717352   2.759344   2.746521   0.000000
    10  C    5.296588   3.084231   3.806468   1.340167   0.000000
    11  H    4.979325   2.884161   4.281588   2.133800   1.096995
    12  H    5.470516   3.610249   2.769507   1.101834   2.115452
    13  H    6.342911   4.031101   4.545186   2.131858   1.096759
    14  C    2.797607   4.733597   4.688128   5.873514   6.745802
    15  H    3.871669   5.625381   4.731100   6.381556   7.319462
    16  C    2.792021   5.153920   5.937465   6.787510   7.561140
    17  H    2.184471   4.669405   6.285501   6.681574   7.347338
    18  H    3.851414   6.245593   6.817149   7.847334   8.634308
    19  C    3.435009   3.906152   2.170443   3.835831   4.855403
    20  H    4.345877   5.004797   2.494175   4.711261   5.746902
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105823   0.000000
    13  H    1.864140   2.464325   0.000000
    14  C    6.587097   6.404778   7.816541   0.000000
    15  H    7.231283   6.810715   8.363738   1.100429   0.000000
    16  C    7.289609   7.391515   8.644956   1.343958   2.109335
    17  H    7.002637   7.359107   8.421057   2.144111   3.106012
    18  H    8.353487   8.423548   9.719823   2.129626   2.445149
    19  C    4.966339   4.218409   5.842307   2.518073   2.656180
    20  H    5.896942   4.960316   6.682320   2.707950   2.376874
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095966   0.000000
    18  H    1.096202   1.860214   0.000000
    19  C    3.786652   4.240063   4.646773   0.000000
    20  H    4.051907   4.735057   4.713393   1.098665   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.92D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.426146    0.220186    0.016220
      2          6           0        0.740506   -1.012937   -0.149899
      3          6           0       -0.659880   -1.052865   -0.244793
      4          6           0       -1.431242    0.134895   -0.165103
      5          6           0       -0.749505    1.371053   -0.026879
      6          1           0        1.310545   -1.948811   -0.212843
      7          1           0       -1.170607   -2.016115   -0.378480
      8          1           0       -1.325731    2.305570    0.010409
      9          6           0       -2.935790    0.103653   -0.309985
     10          6           0       -3.757338   -0.582364    0.496542
     11          1           0       -3.377301   -1.223875    1.301175
     12          1           0       -3.356543    0.770219   -1.079852
     13          1           0       -4.846903   -0.545011    0.376820
     14          6           0        2.917896    0.316215    0.122842
     15          1           0        3.300252    1.341195    0.241852
     16          6           0        3.791739   -0.704258    0.087395
     17          1           0        3.477935   -1.747923   -0.028504
     18          1           0        4.870795   -0.531650    0.174020
     19          6           0        0.650279    1.409926    0.073893
     20          1           0        1.160697    2.375385    0.194007
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2173034      0.6931524      0.6083688
 Leave Link  202 at Mon Sep  1 17:16:53 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.7522402178 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=   20 SFac= 1.00D+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 17:16:53 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:16:53 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:16:53 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000142    0.000028    0.000001 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:16:53 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302597557460    
 DIIS: error= 1.04D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302597557460     IErMin= 1 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 1.61D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=5.96D-05 MaxDP=6.53D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302602430174     Delta-E=       -0.000004872713 Rises=F Damp=F
 DIIS: error= 1.78D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302602430174     IErMin= 2 ErrMin= 1.78D-05
 ErrMax= 1.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 1.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.931D-01 0.109D+01
 Coeff:     -0.931D-01 0.109D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=8.28D-06 MaxDP=1.06D-04 DE=-4.87D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302602480502     Delta-E=       -0.000000050329 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302602480502     IErMin= 2 ErrMin= 1.78D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 2.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.594D-01 0.632D+00 0.427D+00
 Coeff:     -0.594D-01 0.632D+00 0.427D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.34D-06 MaxDP=7.28D-05 DE=-5.03D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302602504268     Delta-E=       -0.000000023765 Rises=F Damp=F
 DIIS: error= 4.29D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302602504268     IErMin= 4 ErrMin= 4.29D-06
 ErrMax= 4.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-10 BMatP= 2.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.752D-02 0.616D-01 0.188D+00 0.758D+00
 Coeff:     -0.752D-02 0.616D-01 0.188D+00 0.758D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=8.42D-07 MaxDP=1.68D-05 DE=-2.38D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302602505417     Delta-E=       -0.000000001150 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302602505417     IErMin= 5 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 9.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.818D-03-0.164D-02 0.800D-01 0.428D+00 0.495D+00
 Coeff:     -0.818D-03-0.164D-02 0.800D-01 0.428D+00 0.495D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.44D-07 MaxDP=6.97D-06 DE=-1.15D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302602505625     Delta-E=       -0.000000000208 Rises=F Damp=F
 DIIS: error= 4.52D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302602505625     IErMin= 6 ErrMin= 4.52D-07
 ErrMax= 4.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-12 BMatP= 1.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.803D-03-0.102D-01 0.560D-02 0.708D-01 0.217D+00 0.716D+00
 Coeff:      0.803D-03-0.102D-01 0.560D-02 0.708D-01 0.217D+00 0.716D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.55D-08 MaxDP=1.64D-06 DE=-2.08D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302602505634     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.71D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302602505634     IErMin= 7 ErrMin= 1.71D-07
 ErrMax= 1.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-13 BMatP= 9.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-03-0.493D-02-0.330D-02 0.190D-02 0.673D-01 0.350D+00
 Coeff-Com:  0.589D+00
 Coeff:      0.462D-03-0.493D-02-0.330D-02 0.190D-02 0.673D-01 0.350D+00
 Coeff:      0.589D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=4.91D-07 DE=-8.87D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302602505634     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 7.14D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.302602505634     IErMin= 8 ErrMin= 7.14D-08
 ErrMax= 7.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 9.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-03-0.217D-02-0.240D-02-0.460D-02 0.229D-01 0.152D+00
 Coeff-Com:  0.358D+00 0.476D+00
 Coeff:      0.215D-03-0.217D-02-0.240D-02-0.460D-02 0.229D-01 0.152D+00
 Coeff:      0.358D+00 0.476D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.92D-09 MaxDP=2.30D-07 DE=-4.55D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302602506     A.U. after    8 cycles
            NFock=  8  Conv=0.99D-08     -V/T= 2.0172
 KE= 3.758533990479D+02 PE=-1.776173005105D+03 EE= 5.722647633341D+02
 Leave Link  502 at Mon Sep  1 17:17:04 2014, MaxMem=   131072000 cpu:        10.5
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:17:04 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 17:17:04 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:17:07 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.03402026D-02 1.81322961D-02-7.81708128D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000041614    0.000004244    0.000010862
      2        6           0.000038305    0.000018213   -0.000020717
      3        6          -0.002796372    0.000218992    0.003115839
      4        6           0.003347772   -0.000623975   -0.006741976
      5        6           0.000050822    0.000043338   -0.000057676
      6        1          -0.000026580   -0.000017084   -0.000004556
      7        1           0.000003876   -0.000024373   -0.000008605
      8        1          -0.000012381   -0.000015477    0.000015431
      9        6           0.000758375    0.000851940    0.007955886
     10        6          -0.001362220   -0.000507523   -0.004291244
     11        1           0.000007948    0.000026890    0.000015442
     12        1          -0.000019137    0.000003767    0.000012063
     13        1           0.000001229    0.000007561   -0.000015548
     14        6          -0.000028778    0.000013986   -0.000029514
     15        1           0.000006686    0.000002416    0.000009802
     16        6           0.000027248    0.000031480    0.000004553
     17        1          -0.000018229    0.000002246   -0.000004534
     18        1           0.000000860    0.000003419    0.000009151
     19        6          -0.000030359   -0.000048981    0.000009069
     20        1           0.000009320    0.000008922    0.000016272
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007955886 RMS     0.001631852
 Leave Link  716 at Mon Sep  1 17:17:07 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004259485 RMS     0.000669818
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point     9 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21634D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4
 DE= -1.75D-06 DEPred=-1.78D-06 R= 9.86D-01
 TightC=F SS=  1.41D+00  RLast= 1.02D-02 DXNew= 3.1715D+00 3.0454D-02
 Trust test= 9.86D-01 RLast= 1.02D-02 DXMaxT set to 1.89D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00238   0.01289   0.01693   0.01741   0.01921
     Eigenvalues ---    0.01956   0.02068   0.02138   0.02227   0.02374
     Eigenvalues ---    0.02505   0.02773   0.02911   0.03551   0.04174
     Eigenvalues ---    0.04325   0.13668   0.14095   0.14424   0.15671
     Eigenvalues ---    0.15884   0.15997   0.16013   0.16025   0.16071
     Eigenvalues ---    0.16225   0.18951   0.19100   0.22052   0.22728
     Eigenvalues ---    0.23097   0.24230   0.24989   0.32294   0.32871
     Eigenvalues ---    0.33634   0.33677   0.33864   0.34026   0.34063
     Eigenvalues ---    0.34105   0.34177   0.34483   0.34708   0.35201
     Eigenvalues ---    0.35805   0.40524   0.40804   0.43407   0.46884
     Eigenvalues ---    0.49901   0.56533   0.679171000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-1.37154256D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  2.94D-04 SmlDif=  1.00D-05
 RMS Error=  0.6066697579D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.93328    0.07323   -0.00650
 Iteration  1 RMS(Cart)=  0.00047595 RMS(Int)=  0.00000133
 Iteration  2 RMS(Cart)=  0.00000018 RMS(Int)=  0.00000133
 Iteration  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000008
 ITry= 1 IFail=0 DXMaxC= 2.04D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68467   0.00001  -0.00004   0.00008   0.00004   2.68471
    R2        2.83201  -0.00006  -0.00003  -0.00010  -0.00013   2.83188
    R3        2.68632  -0.00002   0.00000  -0.00008  -0.00008   2.68624
    R4        2.65349  -0.00002   0.00001  -0.00004  -0.00004   2.65345
    R5        2.07420   0.00003   0.00002   0.00004   0.00006   2.07426
    R6        2.68056   0.00000  -0.00004   0.00007   0.00002   2.68059
    R7        2.07575  -0.00001   0.00000  -0.00001  -0.00001   2.07574
    R8        2.68045  -0.00001   0.00000   0.00001   0.00001   2.68047
    R9        2.85695   0.00005   0.00002   0.00009   0.00011   2.85706
   R10        2.07590  -0.00001  -0.00001  -0.00001  -0.00002   2.07588
   R11        2.65307   0.00000  -0.00002   0.00006   0.00004   2.65311
   R12        2.53255  -0.00007  -0.00007  -0.00003  -0.00010   2.53245
   R13        2.08216  -0.00002  -0.00002  -0.00002  -0.00003   2.08213
   R14        2.07302  -0.00001   0.00003  -0.00008  -0.00005   2.07297
   R15        2.07257   0.00001  -0.00002   0.00006   0.00004   2.07262
   R16        2.07951   0.00001   0.00000   0.00002   0.00003   2.07953
   R17        2.53971  -0.00003  -0.00001  -0.00004  -0.00005   2.53966
   R18        2.07108   0.00002   0.00001   0.00002   0.00004   2.07111
   R19        2.07152   0.00000   0.00000   0.00000   0.00000   2.07152
   R20        2.07618   0.00001   0.00001   0.00001   0.00003   2.07620
    A1        2.14640  -0.00004   0.00000  -0.00014  -0.00014   2.14626
    A2        2.05758   0.00004   0.00002   0.00004   0.00007   2.05765
    A3        2.07919   0.00000  -0.00002   0.00010   0.00008   2.07926
    A4        2.11052   0.00000  -0.00002   0.00006   0.00004   2.11057
    A5        2.08995   0.00000   0.00001  -0.00003  -0.00002   2.08993
    A6        2.08268   0.00000   0.00001  -0.00002  -0.00001   2.08267
    A7        2.11148  -0.00005  -0.00001  -0.00008  -0.00008   2.11139
    A8        2.09078   0.00000   0.00002  -0.00015  -0.00012   2.09066
    A9        2.08092   0.00005  -0.00002   0.00023   0.00021   2.08113
   A10        2.06446   0.00009   0.00003  -0.00001   0.00003   2.06448
   A11        2.11587   0.00007  -0.00004   0.00034   0.00030   2.11617
   A12        2.10094  -0.00007   0.00002  -0.00035  -0.00033   2.10061
   A13        2.08585   0.00003   0.00001   0.00005   0.00005   2.08590
   A14        2.10636  -0.00003  -0.00003   0.00008   0.00005   2.10641
   A15        2.09094   0.00000   0.00002  -0.00014  -0.00011   2.09082
   A16        2.16877   0.00011  -0.00010   0.00043   0.00033   2.16910
   A17        2.02026  -0.00008   0.00006  -0.00017  -0.00012   2.02014
   A18        2.08987   0.00016   0.00009  -0.00024  -0.00016   2.08970
   A19        2.12751   0.00004  -0.00009   0.00036   0.00027   2.12778
   A20        2.12453  -0.00002   0.00004  -0.00022  -0.00017   2.12436
   A21        2.03102  -0.00001   0.00005  -0.00014  -0.00010   2.03092
   A22        1.99681   0.00000   0.00001  -0.00001  -0.00001   1.99680
   A23        2.21016  -0.00002  -0.00003  -0.00001  -0.00004   2.21012
   A24        2.07622   0.00001   0.00002   0.00002   0.00004   2.07626
   A25        2.14086   0.00001  -0.00001   0.00006   0.00005   2.14091
   A26        2.11576  -0.00001   0.00000  -0.00006  -0.00006   2.11570
   A27        2.02656   0.00000   0.00001   0.00000   0.00001   2.02657
   A28        2.11541  -0.00002   0.00000  -0.00011  -0.00011   2.11531
   A29        2.07869   0.00003  -0.00003   0.00020   0.00017   2.07885
   A30        2.08907   0.00000   0.00003  -0.00009  -0.00006   2.08901
    D1        3.14139  -0.00003  -0.00016  -0.00050  -0.00066   3.14072
    D2       -0.00822   0.00008   0.00000  -0.00001   0.00000  -0.00823
    D3       -0.00730   0.00011  -0.00006  -0.00021  -0.00027  -0.00757
    D4        3.12627   0.00022   0.00010   0.00029   0.00039   3.12666
    D5        3.13480   0.00007  -0.00001   0.00036   0.00035   3.13515
    D6       -0.00751   0.00007  -0.00008   0.00025   0.00017  -0.00733
    D7        0.00039  -0.00007  -0.00012   0.00006  -0.00005   0.00034
    D8        3.14127  -0.00007  -0.00018  -0.00004  -0.00023   3.14104
    D9        0.00235  -0.00013  -0.00007  -0.00039  -0.00046   0.00189
   D10       -3.13325  -0.00022  -0.00010  -0.00027  -0.00036  -3.13361
   D11        3.13712   0.00001   0.00003  -0.00011  -0.00008   3.13705
   D12        0.00153  -0.00008   0.00000   0.00001   0.00002   0.00154
   D13       -0.01035   0.00030   0.00018   0.00052   0.00071  -0.00964
   D14        3.13582   0.00019   0.00005   0.00007   0.00013   3.13595
   D15        3.13922   0.00020   0.00002   0.00003   0.00005   3.13928
   D16        0.00221   0.00009  -0.00011  -0.00042  -0.00053   0.00168
   D17        0.03232  -0.00069  -0.00018  -0.00024  -0.00042   0.03191
   D18        3.10767   0.00077   0.00002  -0.00052  -0.00050   3.10716
   D19       -3.11383  -0.00058  -0.00005   0.00021   0.00016  -3.11367
   D20       -0.03849   0.00088   0.00015  -0.00007   0.00008  -0.03841
   D21        3.11395   0.00060   0.00017   0.00045   0.00062   3.11456
   D22       -0.03718   0.00067   0.00005  -0.00036  -0.00031  -0.03748
   D23        0.03802  -0.00086  -0.00003   0.00070   0.00067   0.03869
   D24       -3.11311  -0.00079  -0.00014  -0.00010  -0.00025  -3.11335
   D25        1.04720  -0.00426   0.00000   0.00000   0.00000   1.04720
   D26       -2.19430  -0.00197   0.00032   0.00013   0.00045  -2.19385
   D27       -2.16202  -0.00276   0.00021  -0.00028  -0.00007  -2.16209
   D28        0.87966  -0.00047   0.00052  -0.00014   0.00038   0.88004
   D29        0.02031  -0.00027   0.00007   0.00068   0.00075   0.02106
   D30       -3.12731  -0.00018   0.00010   0.00056   0.00065  -3.12666
   D31       -3.13084  -0.00020  -0.00004  -0.00013  -0.00018  -3.13102
   D32        0.00472  -0.00010  -0.00002  -0.00025  -0.00027   0.00445
   D33       -0.05922   0.00119   0.00025   0.00032   0.00057  -0.05865
   D34        3.09996   0.00119   0.00018   0.00032   0.00050   3.10046
   D35       -3.09716  -0.00117  -0.00007   0.00017   0.00010  -3.09706
   D36        0.06201  -0.00117  -0.00014   0.00017   0.00003   0.06205
   D37        0.00044   0.00000  -0.00001  -0.00002  -0.00003   0.00041
   D38       -3.14146   0.00001   0.00007   0.00017   0.00024  -3.14122
   D39        3.14129  -0.00001  -0.00007  -0.00013  -0.00021   3.14108
   D40       -0.00061   0.00000   0.00000   0.00006   0.00006  -0.00056
         Item               Value     Threshold  Converged?
 Maximum Force            0.000072     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.002040     0.001800     NO 
 RMS     Displacement     0.000476     0.001200     YES
 Predicted change in Energy=-1.637380D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:17:07 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        0.315898   -1.407026    0.152124
      2          6           0       -0.648776   -0.783427   -0.683864
      3          6           0       -0.714728    0.615077   -0.790928
      4          6           0        0.171876    1.445904   -0.058930
      5          6           0        1.154719    0.827195    0.755438
      6          1           0       -1.349550   -1.400462   -1.260939
      7          1           0       -1.464659    1.077344   -1.447027
      8          1           0        1.868111    1.451028    1.310980
      9          6           0        0.135653    2.950483   -0.202954
     10          6           0       -0.933872    3.709565    0.072391
     11          1           0       -1.892487    3.272054    0.377327
     12          1           0        1.092702    3.429356   -0.465128
     13          1           0       -0.901956    4.802713   -0.010917
     14          6           0        0.426359   -2.894045    0.301388
     15          1           0        1.227174   -3.224730    0.979854
     16          6           0       -0.340950   -3.819447   -0.299461
     17          1           0       -1.154846   -3.558279   -0.985428
     18          1           0       -0.181530   -4.889911   -0.125260
     19          6           0        1.215894   -0.570959    0.867424
     20          1           0        1.974968   -1.032433    1.513910
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420685   0.000000
     3  C    2.457730   1.404146   0.000000
     4  C    2.864349   2.456406   1.418506   0.000000
     5  C    2.461575   2.813945   2.435379   1.418441   0.000000
     6  H    2.184149   1.097649   2.164789   3.444033   3.911469
     7  H    3.449603   2.170380   1.098432   2.177360   3.431409
     8  H    3.452649   3.912405   3.433349   2.180342   1.098510
     9  C    4.375666   3.845606   2.554012   1.511891   2.542708
    10  C    5.267617   4.565104   3.220124   2.522714   3.624476
    11  H    5.178944   4.372627   3.132325   2.790472   3.925018
    12  H    4.937106   4.563785   3.360523   2.224185   2.874868
    13  H    6.330135   5.632222   4.263773   3.524711   4.541141
    14  C    1.498568   2.565413   3.848269   4.362310   3.818939
    15  H    2.195360   3.499586   4.653038   4.899749   4.058781
    16  C    2.540699   3.075701   4.477304   5.295731   4.994108
    17  H    2.843414   2.836697   4.201005   5.259319   5.253292
    18  H    3.529145   4.170559   5.570665   6.346010   5.936875
    19  C    1.421498   2.434878   2.807866   2.452721   1.403965
    20  H    2.178829   3.431653   3.906536   3.444868   2.169401
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487449   0.000000
     8  H    5.009901   4.342073   0.000000
     9  C    4.717614   2.759958   2.746229   0.000000
    10  C    5.297446   3.085281   3.806074   1.340114   0.000000
    11  H    4.981074   2.885837   4.281347   2.133889   1.096970
    12  H    5.470380   3.610566   2.769404   1.101816   2.115289
    13  H    6.343680   4.032050   4.544720   2.131728   1.096783
    14  C    2.797411   4.733374   4.688025   5.873447   6.746135
    15  H    3.871513   5.625260   4.731084   6.381513   7.319703
    16  C    2.791630   5.153464   5.937287   6.787372   7.561471
    17  H    2.184031   4.668839   6.285293   6.681440   7.347746
    18  H    3.851011   6.245127   6.816987   7.847191   8.634586
    19  C    3.435041   3.906271   2.170382   3.835777   4.855559
    20  H    4.345993   5.004931   2.494028   4.711084   5.746814
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105773   0.000000
    13  H    1.864083   2.463956   0.000000
    14  C    6.588140   6.404448   7.816779   0.000000
    15  H    7.232117   6.810500   8.363890   1.100442   0.000000
    16  C    7.290726   7.391072   8.645209   1.343931   2.109348
    17  H    7.003903   7.358616   8.421391   2.144134   3.106059
    18  H    8.354497   8.423145   9.720033   2.129563   2.445108
    19  C    4.966988   4.218221   5.842356   2.518033   2.656175
    20  H    5.897256   4.960094   6.682119   2.708136   2.377095
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095986   0.000000
    18  H    1.096200   1.860235   0.000000
    19  C    3.786563   4.239994   4.646672   0.000000
    20  H    4.052066   4.735221   4.713544   1.098679   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.52D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.426206    0.220327    0.016006
      2          6           0        0.740746   -1.012923   -0.150086
      3          6           0       -0.659648   -1.053180   -0.244430
      4          6           0       -1.431128    0.134538   -0.165040
      5          6           0       -0.749533    1.370823   -0.027184
      6          1           0        1.310955   -1.948742   -0.212823
      7          1           0       -1.170076   -2.016602   -0.377982
      8          1           0       -1.325852    2.305255    0.010455
      9          6           0       -2.935743    0.103576   -0.309914
     10          6           0       -3.757739   -0.581940    0.496493
     11          1           0       -3.378467   -1.223104    1.301730
     12          1           0       -3.356196    0.769776   -1.080236
     13          1           0       -4.847242   -0.544418    0.376045
     14          6           0        2.917873    0.316351    0.122848
     15          1           0        3.300194    1.341324    0.242151
     16          6           0        3.791673   -0.704126    0.087463
     17          1           0        3.477900   -1.747812   -0.028522
     18          1           0        4.870693   -0.531509    0.174484
     19          6           0        0.650241    1.409941    0.073903
     20          1           0        1.160394    2.375515    0.194343
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.2176718      0.6931240      0.6083535
 Leave Link  202 at Mon Sep  1 17:17:07 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.7510318454 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=   20 SFac= 1.00D+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 17:17:08 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:17:08 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 17:17:08 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000059    0.000011   -0.000005 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:17:08 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302602288782    
 DIIS: error= 3.61D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302602288782     IErMin= 1 ErrMin= 3.61D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=1.74D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302602664762     Delta-E=       -0.000000375981 Rises=F Damp=F
 DIIS: error= 4.59D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302602664762     IErMin= 2 ErrMin= 4.59D-06
 ErrMax= 4.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.895D-01 0.109D+01
 Coeff:     -0.895D-01 0.109D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=2.58D-05 DE=-3.76D-07 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302602668143     Delta-E=       -0.000000003381 Rises=F Damp=F
 DIIS: error= 6.12D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302602668143     IErMin= 2 ErrMin= 4.59D-06
 ErrMax= 6.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.556D-01 0.622D+00 0.433D+00
 Coeff:     -0.556D-01 0.622D+00 0.433D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=8.78D-07 MaxDP=1.79D-05 DE=-3.38D-09 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302602669744     Delta-E=       -0.000000001601 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302602669744     IErMin= 4 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-11 BMatP= 1.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-01 0.110D+00 0.208D+00 0.693D+00
 Coeff:     -0.111D-01 0.110D+00 0.208D+00 0.693D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=4.39D-06 DE=-1.60D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302602669827     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 5.59D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302602669827     IErMin= 5 ErrMin= 5.59D-07
 ErrMax= 5.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 8.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-02 0.247D-02 0.781D-01 0.407D+00 0.514D+00
 Coeff:     -0.102D-02 0.247D-02 0.781D-01 0.407D+00 0.514D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.86D-08 MaxDP=2.11D-06 DE=-8.34D-11 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302602669850     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302602669850     IErMin= 6 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-13 BMatP= 1.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-03-0.710D-02 0.167D-01 0.115D+00 0.211D+00 0.664D+00
 Coeff:      0.396D-03-0.710D-02 0.167D-01 0.115D+00 0.211D+00 0.664D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.14D-08 MaxDP=3.60D-07 DE=-2.26D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302602669854     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 4.69D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302602669854     IErMin= 7 ErrMin= 4.69D-08
 ErrMax= 4.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-14 BMatP= 5.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-03-0.352D-02-0.122D-02 0.709D-02 0.399D-01 0.302D+00
 Coeff-Com:  0.655D+00
 Coeff:      0.291D-03-0.352D-02-0.122D-02 0.709D-02 0.399D-01 0.302D+00
 Coeff:      0.655D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=7.94D-09 MaxDP=1.24D-07 DE=-4.89D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302602670     A.U. after    7 cycles
            NFock=  7  Conv=0.79D-08     -V/T= 2.0172
 KE= 3.758535063646D+02 PE=-1.776170582987D+03 EE= 5.722634421075D+02
 Leave Link  502 at Mon Sep  1 17:17:17 2014, MaxMem=   131072000 cpu:         9.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:17:21 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 17:17:21 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:17:24 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.02149007D-02 1.81234997D-02-7.66441664D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002167    0.000010248   -0.000000630
      2        6           0.000001463    0.000001322    0.000015852
      3        6          -0.002742987    0.000227126    0.003070311
      4        6           0.003376005   -0.000574481   -0.006701083
      5        6          -0.000004530    0.000011422    0.000001973
      6        1          -0.000000705   -0.000002216   -0.000000756
      7        1           0.000000514   -0.000001736    0.000004005
      8        1           0.000003012   -0.000000528   -0.000003712
      9        6           0.000768865    0.000778551    0.007890239
     10        6          -0.001396665   -0.000436615   -0.004272175
     11        1          -0.000005217    0.000000560    0.000005726
     12        1          -0.000001875    0.000002691    0.000006027
     13        1           0.000000259   -0.000008289    0.000002327
     14        6           0.000002081    0.000002917   -0.000000626
     15        1           0.000001193   -0.000000740   -0.000003168
     16        6          -0.000003129   -0.000002783   -0.000000247
     17        1           0.000000133   -0.000001383    0.000001303
     18        1           0.000000717   -0.000000750   -0.000000131
     19        6           0.000000311   -0.000005346   -0.000012101
     20        1           0.000002721    0.000000029   -0.000003132
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007890239 RMS     0.001620089
 Leave Link  716 at Mon Sep  1 17:17:24 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004251753 RMS     0.000668268
 Search for a local minimum.
 Step number   5 out of a maximum of  100 on scan point     9 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .38247D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -1.64D-07 DEPred=-1.64D-07 R= 1.00D+00
 Trust test= 1.00D+00 RLast= 2.51D-03 DXMaxT set to 1.89D+00
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00238   0.01310   0.01697   0.01771   0.01924
     Eigenvalues ---    0.01955   0.02070   0.02138   0.02333   0.02386
     Eigenvalues ---    0.02602   0.02774   0.02912   0.03557   0.04183
     Eigenvalues ---    0.04336   0.13003   0.14087   0.14258   0.15657
     Eigenvalues ---    0.15856   0.15998   0.16015   0.16032   0.16077
     Eigenvalues ---    0.16242   0.18003   0.19023   0.22088   0.22742
     Eigenvalues ---    0.23064   0.24196   0.24971   0.32206   0.32964
     Eigenvalues ---    0.33632   0.33678   0.33863   0.34033   0.34078
     Eigenvalues ---    0.34104   0.34239   0.34439   0.34652   0.35170
     Eigenvalues ---    0.35890   0.40348   0.40798   0.43434   0.47113
     Eigenvalues ---    0.49907   0.56679   0.678861000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2
 RFO step:  Lambda=-1.27404841D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  2.94D-04 SmlDif=  1.00D-05
 RMS Error=  0.2378796013D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.02351   -0.00572   -0.02074    0.00295
 Iteration  1 RMS(Cart)=  0.00014520 RMS(Int)=  0.00000071
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000071
 Iteration  1 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000017
 ITry= 1 IFail=0 DXMaxC= 5.83D-04 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68471   0.00001   0.00001  -0.00003  -0.00002   2.68468
    R2        2.83188   0.00000   0.00000   0.00000   0.00000   2.83188
    R3        2.68624   0.00001   0.00000  -0.00002  -0.00002   2.68622
    R4        2.65345   0.00000   0.00000  -0.00001  -0.00001   2.65344
    R5        2.07426   0.00000   0.00000   0.00001   0.00001   2.07426
    R6        2.68059  -0.00002   0.00001  -0.00003  -0.00002   2.68057
    R7        2.07574   0.00000   0.00000  -0.00001  -0.00001   2.07573
    R8        2.68047  -0.00002   0.00000  -0.00001  -0.00001   2.68046
    R9        2.85706   0.00001  -0.00001   0.00002   0.00001   2.85707
   R10        2.07588   0.00000   0.00000   0.00000   0.00000   2.07588
   R11        2.65311   0.00000   0.00000   0.00000   0.00000   2.65311
   R12        2.53245  -0.00001   0.00002  -0.00004  -0.00002   2.53243
   R13        2.08213   0.00000   0.00000  -0.00001  -0.00001   2.08212
   R14        2.07297   0.00001  -0.00001   0.00002   0.00001   2.07299
   R15        2.07262  -0.00001   0.00001  -0.00003  -0.00002   2.07260
   R16        2.07953   0.00000   0.00000   0.00000   0.00000   2.07953
   R17        2.53966   0.00000   0.00000   0.00000   0.00001   2.53967
   R18        2.07111   0.00000   0.00000   0.00000   0.00000   2.07111
   R19        2.07152   0.00000   0.00000   0.00000   0.00000   2.07152
   R20        2.07620   0.00000   0.00000   0.00000   0.00000   2.07620
    A1        2.14626  -0.00001   0.00000  -0.00001  -0.00001   2.14624
    A2        2.05765   0.00002  -0.00001   0.00001   0.00000   2.05765
    A3        2.07926  -0.00001   0.00001   0.00000   0.00001   2.07927
    A4        2.11057   0.00000   0.00001   0.00000   0.00001   2.11057
    A5        2.08993   0.00000   0.00000  -0.00001  -0.00001   2.08992
    A6        2.08267   0.00000   0.00000   0.00000   0.00000   2.08267
    A7        2.11139  -0.00004   0.00000  -0.00001  -0.00001   2.11139
    A8        2.09066   0.00002  -0.00001   0.00000  -0.00001   2.09065
    A9        2.08113   0.00002   0.00001   0.00000   0.00001   2.08114
   A10        2.06448   0.00008  -0.00001   0.00002   0.00001   2.06449
   A11        2.11617   0.00001   0.00002   0.00004   0.00007   2.11624
   A12        2.10061  -0.00001  -0.00002  -0.00006  -0.00007   2.10054
   A13        2.08590   0.00002   0.00000   0.00001   0.00001   2.08591
   A14        2.10641  -0.00004   0.00001  -0.00002  -0.00001   2.10641
   A15        2.09082   0.00002  -0.00001   0.00000  -0.00001   2.09082
   A16        2.16910   0.00007   0.00004   0.00005   0.00009   2.16919
   A17        2.02014  -0.00006  -0.00002  -0.00003  -0.00004   2.02010
   A18        2.08970   0.00019  -0.00004  -0.00003  -0.00007   2.08964
   A19        2.12778   0.00000   0.00003   0.00001   0.00005   2.12783
   A20        2.12436   0.00000  -0.00002  -0.00001  -0.00003   2.12433
   A21        2.03092   0.00000  -0.00002   0.00000  -0.00002   2.03091
   A22        1.99680   0.00000   0.00000   0.00000   0.00000   1.99680
   A23        2.21012   0.00000   0.00001   0.00001   0.00002   2.21014
   A24        2.07626   0.00000   0.00000  -0.00001  -0.00002   2.07624
   A25        2.14091   0.00000   0.00000   0.00001   0.00001   2.14093
   A26        2.11570   0.00000   0.00000  -0.00001  -0.00001   2.11569
   A27        2.02657   0.00000   0.00000   0.00000   0.00000   2.02657
   A28        2.11531   0.00000   0.00000   0.00000   0.00000   2.11530
   A29        2.07885   0.00000   0.00001   0.00000   0.00001   2.07886
   A30        2.08901   0.00000  -0.00001   0.00000  -0.00001   2.08900
    D1        3.14072  -0.00001   0.00003   0.00009   0.00012   3.14084
    D2       -0.00823   0.00008  -0.00001  -0.00002  -0.00003  -0.00825
    D3       -0.00757   0.00012   0.00001   0.00004   0.00005  -0.00752
    D4        3.12666   0.00021  -0.00003  -0.00006  -0.00009   3.12657
    D5        3.13515   0.00007   0.00001   0.00003   0.00004   3.13518
    D6       -0.00733   0.00007   0.00002   0.00004   0.00006  -0.00728
    D7        0.00034  -0.00007   0.00003   0.00007   0.00011   0.00044
    D8        3.14104  -0.00007   0.00005   0.00008   0.00013   3.14117
    D9        0.00189  -0.00012   0.00001   0.00005   0.00006   0.00196
   D10       -3.13361  -0.00021   0.00003  -0.00001   0.00002  -3.13359
   D11        3.13705   0.00001  -0.00001   0.00001   0.00000   3.13704
   D12        0.00154  -0.00008   0.00000  -0.00005  -0.00005   0.00150
   D13       -0.00964   0.00028  -0.00005  -0.00007  -0.00012  -0.00976
   D14        3.13595   0.00019  -0.00003  -0.00006  -0.00008   3.13587
   D15        3.13928   0.00019  -0.00001   0.00004   0.00003   3.13930
   D16        0.00168   0.00010   0.00002   0.00005   0.00006   0.00175
   D17        0.03191  -0.00068   0.00007   0.00000   0.00007   0.03198
   D18        3.10716   0.00079  -0.00004   0.00005   0.00001   3.10717
   D19       -3.11367  -0.00058   0.00005  -0.00001   0.00004  -3.11363
   D20       -0.03841   0.00088  -0.00007   0.00004  -0.00003  -0.03844
   D21        3.11456   0.00058  -0.00006   0.00000  -0.00006   3.11451
   D22       -0.03748   0.00068  -0.00005   0.00009   0.00004  -0.03744
   D23        0.03869  -0.00087   0.00005  -0.00005   0.00000   0.03870
   D24       -3.11335  -0.00077   0.00006   0.00004   0.00010  -3.11325
   D25        1.04720  -0.00425   0.00000   0.00000   0.00000   1.04720
   D26       -2.19385  -0.00198  -0.00017  -0.00006  -0.00023  -2.19408
   D27       -2.16209  -0.00276  -0.00012   0.00005  -0.00007  -2.16216
   D28        0.88004  -0.00048  -0.00029   0.00000  -0.00029   0.87975
   D29        0.02106  -0.00029   0.00001  -0.00012  -0.00011   0.02095
   D30       -3.12666  -0.00020  -0.00001  -0.00006  -0.00007  -3.12672
   D31       -3.13102  -0.00019   0.00002  -0.00003  -0.00001  -3.13103
   D32        0.00445  -0.00010   0.00000   0.00003   0.00003   0.00448
   D33       -0.05865   0.00118  -0.00011  -0.00001  -0.00012  -0.05877
   D34        3.10046   0.00117  -0.00008  -0.00003  -0.00011   3.10035
   D35       -3.09706  -0.00117   0.00007   0.00005   0.00011  -3.09695
   D36        0.06205  -0.00117   0.00010   0.00002   0.00012   0.06217
   D37        0.00041   0.00000   0.00000   0.00002   0.00002   0.00043
   D38       -3.14122   0.00000  -0.00001   0.00000  -0.00001  -3.14123
   D39        3.14108   0.00000   0.00001   0.00003   0.00004   3.14112
   D40       -0.00056   0.00000   0.00000   0.00001   0.00001  -0.00054
         Item               Value     Threshold  Converged?
 Maximum Force            0.000013     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000583     0.001800     YES
 RMS     Displacement     0.000145     0.001200     YES
 Predicted change in Energy=-2.196253D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4207         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4986         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4215         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4041         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0976         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4185         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0984         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4184         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.5119         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.0985         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.404          -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3401         -DE/DX =    0.0                 !
 ! R13   R(9,12)                 1.1018         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.097          -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0968         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1004         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3439         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0987         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9715         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8945         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1329         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.9266         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.744          -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3281         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9739         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.786          -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.2397         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.2861         -DE/DX =    0.0001              !
 ! A11   A(3,4,9)              121.2478         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              120.3561         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.5134         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.6886         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7954         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             124.2802         -DE/DX =    0.0001              !
 ! A17   A(4,9,12)             115.7456         -DE/DX =   -0.0001              !
 ! A18   A(10,9,12)            119.7312         -DE/DX =    0.0002              !
 ! A19   A(9,10,11)            121.9128         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.7169         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.3632         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4083         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6307         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9609         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6654         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2205         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1142         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1982         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1096         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6913         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           179.9503         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)            -0.4713         -DE/DX =    0.0001              !
 ! D3    D(19,1,2,3)            -0.4338         -DE/DX =    0.0001              !
 ! D4    D(19,1,2,6)           179.1446         -DE/DX =    0.0002              !
 ! D5    D(2,1,14,15)          179.6307         -DE/DX =    0.0001              !
 ! D6    D(2,1,14,16)           -0.4202         -DE/DX =    0.0001              !
 ! D7    D(19,1,14,15)           0.0193         -DE/DX =   -0.0001              !
 ! D8    D(19,1,14,16)         179.9684         -DE/DX =   -0.0001              !
 ! D9    D(2,1,19,5)             0.1084         -DE/DX =   -0.0001              !
 ! D10   D(2,1,19,20)         -179.5428         -DE/DX =   -0.0002              !
 ! D11   D(14,1,19,5)          179.7395         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.0883         -DE/DX =   -0.0001              !
 ! D13   D(1,2,3,4)             -0.5526         -DE/DX =    0.0003              !
 ! D14   D(1,2,3,7)            179.6767         -DE/DX =    0.0002              !
 ! D15   D(6,2,3,4)            179.8672         -DE/DX =    0.0002              !
 ! D16   D(6,2,3,7)              0.0965         -DE/DX =    0.0001              !
 ! D17   D(2,3,4,5)              1.8282         -DE/DX =   -0.0007              !
 ! D18   D(2,3,4,9)            178.0274         -DE/DX =    0.0008              !
 ! D19   D(7,3,4,5)           -178.3999         -DE/DX =   -0.0006              !
 ! D20   D(7,3,4,9)             -2.2007         -DE/DX =    0.0009              !
 ! D21   D(3,4,5,8)            178.4514         -DE/DX =    0.0006              !
 ! D22   D(3,4,5,19)            -2.1477         -DE/DX =    0.0007              !
 ! D23   D(9,4,5,8)              2.217          -DE/DX =   -0.0009              !
 ! D24   D(9,4,5,19)          -178.382          -DE/DX =   -0.0008              !
 ! D25   D(3,4,9,10)            60.0            -DE/DX =   -0.0043              !
 ! D26   D(3,4,9,12)          -125.6985         -DE/DX =   -0.002               !
 ! D27   D(5,4,9,10)          -123.8788         -DE/DX =   -0.0028              !
 ! D28   D(5,4,9,12)            50.4227         -DE/DX =   -0.0005              !
 ! D29   D(4,5,19,1)             1.2065         -DE/DX =   -0.0003              !
 ! D30   D(4,5,19,20)         -179.1442         -DE/DX =   -0.0002              !
 ! D31   D(8,5,19,1)          -179.3941         -DE/DX =   -0.0002              !
 ! D32   D(8,5,19,20)            0.2551         -DE/DX =   -0.0001              !
 ! D33   D(4,9,10,11)           -3.3604         -DE/DX =    0.0012              !
 ! D34   D(4,9,10,13)          177.6432         -DE/DX =    0.0012              !
 ! D35   D(12,9,10,11)        -177.4487         -DE/DX =   -0.0012              !
 ! D36   D(12,9,10,13)           3.5549         -DE/DX =   -0.0012              !
 ! D37   D(1,14,16,17)           0.0237         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)        -179.9789         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        179.9707         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)         -0.0318         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02741880 RMS(Int)=  0.04690353
 Iteration  2 RMS(Cart)=  0.01276571 RMS(Int)=  0.04412656
 Iteration  3 RMS(Cart)=  0.00575979 RMS(Int)=  0.04312192
 Iteration  4 RMS(Cart)=  0.00261838 RMS(Int)=  0.04272170
 Iteration  5 RMS(Cart)=  0.00119308 RMS(Int)=  0.04255149
 Iteration  6 RMS(Cart)=  0.00054415 RMS(Int)=  0.04247643
 Iteration  7 RMS(Cart)=  0.00024829 RMS(Int)=  0.04244272
 Iteration  8 RMS(Cart)=  0.00011331 RMS(Int)=  0.04242745
 Iteration  9 RMS(Cart)=  0.00005172 RMS(Int)=  0.04242051
 Iteration 10 RMS(Cart)=  0.00002360 RMS(Int)=  0.04241734
 Iteration 11 RMS(Cart)=  0.00001077 RMS(Int)=  0.04241590
 Iteration 12 RMS(Cart)=  0.00000492 RMS(Int)=  0.04241524
 Iteration 13 RMS(Cart)=  0.00000224 RMS(Int)=  0.04241494
 Iteration 14 RMS(Cart)=  0.00000102 RMS(Int)=  0.04241480
 Iteration 15 RMS(Cart)=  0.00000047 RMS(Int)=  0.04241474
 Iteration  1 RMS(Cart)=  0.02813037 RMS(Int)=  0.03020725
 Iteration  2 RMS(Cart)=  0.02857718 RMS(Int)=  0.02813789
 Iteration  3 RMS(Cart)=  0.02588939 RMS(Int)=  0.03196039
 Iteration  4 RMS(Cart)=  0.01433895 RMS(Int)=  0.03580327
 Iteration  5 RMS(Cart)=  0.00785899 RMS(Int)=  0.03825999
 Iteration  6 RMS(Cart)=  0.00428281 RMS(Int)=  0.03968024
 Iteration  7 RMS(Cart)=  0.00232670 RMS(Int)=  0.04047278
 Iteration  8 RMS(Cart)=  0.00126188 RMS(Int)=  0.04090835
 Iteration  9 RMS(Cart)=  0.00068375 RMS(Int)=  0.04114598
 Iteration 10 RMS(Cart)=  0.00037031 RMS(Int)=  0.04127514
 Iteration 11 RMS(Cart)=  0.00020050 RMS(Int)=  0.04134521
 Iteration 12 RMS(Cart)=  0.00010854 RMS(Int)=  0.04138318
 Iteration 13 RMS(Cart)=  0.00005876 RMS(Int)=  0.04140374
 Iteration 14 RMS(Cart)=  0.00003180 RMS(Int)=  0.04141488
 Iteration 15 RMS(Cart)=  0.00001722 RMS(Int)=  0.04142091
 Iteration 16 RMS(Cart)=  0.00000932 RMS(Int)=  0.04142417
 Iteration 17 RMS(Cart)=  0.00000504 RMS(Int)=  0.04142594
 Iteration 18 RMS(Cart)=  0.00000273 RMS(Int)=  0.04142689
 Iteration 19 RMS(Cart)=  0.00000148 RMS(Int)=  0.04142741
 Iteration 20 RMS(Cart)=  0.00000080 RMS(Int)=  0.04142769
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:17:24 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        0.283691   -1.416408    0.150738
      2          6           0       -0.643221   -0.834376   -0.751461
      3          6           0       -0.741914    0.559802   -0.886522
      4          6           0        0.038974    1.441653   -0.090652
      5          6           0        1.025655    0.852575    0.745204
      6          1           0       -1.281930   -1.480660   -1.367745
      7          1           0       -1.448650    0.984070   -1.613045
      8          1           0        1.711095    1.503055    1.305486
      9          6           0        0.051430    2.930864   -0.354243
     10          6           0       -0.811387    3.785831    0.223821
     11          1           0       -1.694602    3.438314    0.780401
     12          1           0        0.993884    3.360956   -0.731436
     13          1           0       -0.680715    4.872856    0.151739
     14          6           0        0.430048   -2.896836    0.331981
     15          1           0        1.202656   -3.191905    1.058196
     16          6           0       -0.275990   -3.854913   -0.292741
     17          1           0       -1.059165   -3.629873   -1.025951
     18          1           0       -0.094449   -4.917106   -0.091323
     19          6           0        1.122780   -0.540846    0.887951
     20          1           0        1.871809   -0.967051    1.569600
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.418411   0.000000
     3  C    2.456253   1.404178   0.000000
     4  C    2.878658   2.466246   1.421568   0.000000
     5  C    2.460119   2.805523   2.423333   1.420989   0.000000
     6  H    2.181992   1.097924   2.164873   3.451908   3.903010
     7  H    3.445900   2.167438   1.098779   2.177174   3.420645
     8  H    3.448795   3.903514   3.422262   2.179211   1.098576
     9  C    4.382662   3.849332   2.556296   1.512409   2.545031
    10  C    5.316749   4.725015   3.412469   2.513399   3.500079
    11  H    5.280004   4.659172   3.460069   2.784003   3.753276
    12  H    4.909767   4.503480   3.299016   2.237449   2.910920
    13  H    6.362776   5.778380   4.436683   3.514236   4.407557
    14  C    1.498645   2.565052   3.847933   4.376534   3.818846
    15  H    2.195533   3.498580   4.651730   4.913642   4.060433
    16  C    2.540909   3.077161   4.478768   5.309770   4.993200
    17  H    2.843815   2.839570   4.203982   5.272672   5.251267
    18  H    3.529372   4.172003   5.572080   6.360159   5.936634
    19  C    1.419212   2.427467   2.799512   2.462236   1.404077
    20  H    2.176513   3.424953   3.898123   3.452185   2.169480
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.482511   0.000000
     8  H    5.000691   4.332569   0.000000
     9  C    4.718747   2.761309   2.747330   0.000000
    10  C    5.521812   3.410285   3.569871   1.345206   0.000000
    11  H    5.383412   3.436916   3.952178   2.143257   1.100281
    12  H    5.387528   3.520340   2.848726   1.102485   2.086153
    13  H    6.560293   4.338990   4.290390   2.136208   1.097221
    14  C    2.797408   4.730123   4.684851   5.880165   6.797859
    15  H    3.871268   5.621719   4.728881   6.388161   7.310359
    16  C    2.793676   5.151125   5.933856   6.793949   7.676877
    17  H    2.187594   4.667424   6.281472   6.687891   7.524359
    18  H    3.853378   6.242866   6.813922   7.853727   8.738101
    19  C    3.428418   3.897769   2.167482   3.839740   4.785624
    20  H    4.340260   4.996154   2.489379   4.712610   5.621436
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.085383   0.000000
    13  H    1.865769   2.422833   0.000000
    14  C    6.696965   6.372498   7.850757   0.000000
    15  H    7.240931   6.796055   8.331214   1.100626   0.000000
    16  C    7.507013   7.339877   8.748446   1.344127   2.109740
    17  H    7.322974   7.292012   8.592239   2.144546   3.106657
    18  H    8.551809   8.373800   9.810511   2.129736   2.445443
    19  C    4.876774   4.226475   5.753501   2.517870   2.657721
    20  H    5.722706   4.979676   6.529183   2.708218   2.378923
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096176   0.000000
    18  H    1.096257   1.860423   0.000000
    19  C    3.785978   4.238631   4.646749   0.000000
    20  H    4.052296   4.734777   4.714634   1.098790   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.26D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.430566    0.225134    0.015759
      2          6           0        0.795164   -1.036125   -0.116077
      3          6           0       -0.602245   -1.134580   -0.212357
      4          6           0       -1.436709    0.013155   -0.127327
      5          6           0       -0.790600    1.278029   -0.084348
      6          1           0        1.402776   -1.949445   -0.161778
      7          1           0       -1.067191   -2.121670   -0.341948
      8          1           0       -1.399525    2.191993   -0.111692
      9          6           0       -2.922141   -0.076933   -0.397063
     10          6           0       -3.828091   -0.336018    0.562994
     11          1           0       -3.534919   -0.679187    1.566441
     12          1           0       -3.294423    0.429619   -1.302758
     13          1           0       -4.905223   -0.231610    0.381943
     14          6           0        2.916867    0.385750    0.120858
     15          1           0        3.256799    1.429308    0.203391
     16          6           0        3.831684   -0.599025    0.123529
     17          1           0        3.561031   -1.658359    0.045035
     18          1           0        4.902588   -0.379439    0.205538
     19          6           0        0.605949    1.380193    0.018832
     20          1           0        1.075424    2.371295    0.087027
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3912875      0.6800574      0.6052497
 Leave Link  202 at Mon Sep  1 17:17:24 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.1241751642 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=   20 SFac= 1.00D+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 17:17:24 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:17:25 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 17:17:25 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999169    0.040469    0.001748   -0.004466 Ang=   4.67 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.193811301672    
 Leave Link  401 at Mon Sep  1 17:17:26 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.231126552027    
 DIIS: error= 2.12D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.231126552027     IErMin= 1 ErrMin= 2.12D-02
 ErrMax= 2.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 1.95D-02
 IDIUse=3 WtCom= 7.88D-01 WtEn= 2.12D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.05D-03 MaxDP=1.05D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.240966369398     Delta-E=       -0.009839817371 Rises=F Damp=F
 DIIS: error= 1.98D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.240966369398     IErMin= 2 ErrMin= 1.98D-02
 ErrMax= 1.98D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-02 BMatP= 1.95D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.446D-01 0.955D+00
 Coeff:      0.446D-01 0.955D+00
 Gap=     0.214 Goal=   None    Shift=    0.000
 RMSDP=7.67D-03 MaxDP=9.40D-02 DE=-9.84D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.271701922602     Delta-E=       -0.030735553204 Rises=F Damp=F
 DIIS: error= 1.01D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.271701922602     IErMin= 3 ErrMin= 1.01D-02
 ErrMax= 1.01D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-02 BMatP= 1.95D-02
 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01
 Coeff-Com:  0.944D-01 0.354D+00 0.551D+00
 Coeff-En:   0.000D+00 0.217D+00 0.783D+00
 Coeff:      0.848D-01 0.341D+00 0.575D+00
 Gap=     0.214 Goal=   None    Shift=    0.000
 RMSDP=3.78D-03 MaxDP=6.42D-02 DE=-3.07D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.289069744999     Delta-E=       -0.017367822397 Rises=F Damp=F
 DIIS: error= 8.65D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.289069744999     IErMin= 4 ErrMin= 8.65D-03
 ErrMax= 8.65D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-03 BMatP= 1.71D-02
 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.65D-02
 Coeff-Com:  0.703D-02 0.183D+00 0.379D+00 0.431D+00
 Coeff-En:   0.000D+00 0.000D+00 0.125D+00 0.875D+00
 Coeff:      0.642D-02 0.167D+00 0.357D+00 0.469D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=1.60D-03 MaxDP=3.68D-02 DE=-1.74D-02 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.293990904937     Delta-E=       -0.004921159938 Rises=F Damp=F
 DIIS: error= 2.44D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.293990904937     IErMin= 5 ErrMin= 2.44D-03
 ErrMax= 2.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 4.11D-03
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02
 Coeff-Com: -0.246D-02 0.176D-01 0.551D-01 0.225D+00 0.705D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.324D-01 0.968D+00
 Coeff:     -0.240D-02 0.171D-01 0.538D-01 0.220D+00 0.711D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=3.75D-04 MaxDP=9.70D-03 DE=-4.92D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.294286174892     Delta-E=       -0.000295269955 Rises=F Damp=F
 DIIS: error= 5.93D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.294286174892     IErMin= 6 ErrMin= 5.93D-04
 ErrMax= 5.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 2.50D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.93D-03
 Coeff-Com: -0.151D-02-0.193D-03 0.104D-01 0.106D+00 0.424D+00 0.462D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.150D-02-0.192D-03 0.103D-01 0.106D+00 0.421D+00 0.465D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=2.04D-03 DE=-2.95D-04 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.294312963269     Delta-E=       -0.000026788377 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.294312963269     IErMin= 7 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-07 BMatP= 2.23D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com: -0.887D-03-0.419D-03 0.517D-02 0.594D-01 0.239D+00 0.279D+00
 Coeff-Com:  0.419D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.886D-03-0.419D-03 0.517D-02 0.593D-01 0.239D+00 0.279D+00
 Coeff:      0.419D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=1.73D-05 MaxDP=4.28D-04 DE=-2.68D-05 OVMax= 0.00D+00

 Cycle   8  Pass 0  IDiag  1:
 E= -382.294313639602     Delta-E=       -0.000000676334 Rises=F Damp=F
 DIIS: error= 2.63D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.294313639602     IErMin= 8 ErrMin= 2.63D-05
 ErrMax= 2.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 5.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-03-0.130D-03 0.616D-03 0.899D-02 0.361D-01 0.479D-01
 Coeff-Com:  0.189D+00 0.718D+00
 Coeff:     -0.159D-03-0.130D-03 0.616D-03 0.899D-02 0.361D-01 0.479D-01
 Coeff:      0.189D+00 0.718D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=4.04D-06 MaxDP=9.45D-05 DE=-6.76D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -382.294296300486     Delta-E=        0.000017339117 Rises=F Damp=F
 DIIS: error= 6.83D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.294296300486     IErMin= 1 ErrMin= 6.83D-06
 ErrMax= 6.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 3.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=4.04D-06 MaxDP=9.45D-05 DE= 1.73D-05 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.294296299504     Delta-E=        0.000000000982 Rises=F Damp=F
 DIIS: error= 9.80D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.294296300486     IErMin= 1 ErrMin= 6.83D-06
 ErrMax= 9.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 3.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.544D+00 0.456D+00
 Coeff:      0.544D+00 0.456D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=3.27D-05 DE= 9.82D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.294296305064     Delta-E=       -0.000000005560 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.294296305064     IErMin= 3 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 3.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D+00 0.232D+00 0.592D+00
 Coeff:      0.176D+00 0.232D+00 0.592D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=4.51D-07 MaxDP=9.53D-06 DE=-5.56D-09 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.294296305360     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 8.22D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.294296305360     IErMin= 4 ErrMin= 8.22D-07
 ErrMax= 8.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 2.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.488D-02 0.523D-01 0.325D+00 0.618D+00
 Coeff:      0.488D-02 0.523D-01 0.325D+00 0.618D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=3.78D-06 DE=-2.96D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.294296305408     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 3.17D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.294296305408     IErMin= 5 ErrMin= 3.17D-07
 ErrMax= 3.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-12 BMatP= 4.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-01 0.132D-01 0.151D+00 0.381D+00 0.467D+00
 Coeff:     -0.113D-01 0.132D-01 0.151D+00 0.381D+00 0.467D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=5.78D-08 MaxDP=1.14D-06 DE=-4.77D-11 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.294296305412     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 4.43D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.294296305412     IErMin= 6 ErrMin= 4.43D-08
 ErrMax= 4.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-14 BMatP= 6.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.412D-02 0.335D-02 0.456D-01 0.123D+00 0.182D+00 0.650D+00
 Coeff:     -0.412D-02 0.335D-02 0.456D-01 0.123D+00 0.182D+00 0.650D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=9.45D-09 MaxDP=2.12D-07 DE=-3.75D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.294296305     A.U. after   14 cycles
            NFock= 14  Conv=0.95D-08     -V/T= 2.0171
 KE= 3.758627020807D+02 PE=-1.774944502574D+03 EE= 5.716633290237D+02
 Leave Link  502 at Mon Sep  1 17:17:38 2014, MaxMem=   131072000 cpu:        12.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:17:38 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 17:17:38 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:17:41 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-5.90686858D-02 5.66957484D-02-1.12590680D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000052222   -0.001034208    0.000021512
      2        6          -0.001296057    0.000201345   -0.000999709
      3        6          -0.006719832    0.003210057    0.004845581
      4        6           0.012834697   -0.013777009   -0.023590104
      5        6          -0.002995707    0.004135518    0.005036641
      6        1           0.000155376    0.000324842   -0.000066402
      7        1          -0.000617904   -0.000290699    0.000397811
      8        1          -0.000135753   -0.000041638    0.000703176
      9        6           0.003671982    0.013504797    0.032378655
     10        6          -0.004706254   -0.003980306   -0.006390458
     11        1           0.001035821    0.000831541   -0.002402500
     12        1          -0.001470759   -0.004223530   -0.009616623
     13        1          -0.000548835   -0.000005905   -0.000926706
     14        6          -0.000101803   -0.000260831   -0.000008863
     15        1          -0.000081625    0.000018625   -0.000101225
     16        6           0.000067354    0.000252839    0.000116596
     17        1           0.000050121    0.000005798    0.000121074
     18        1           0.000018715    0.000032100   -0.000028830
     19        6           0.000631829    0.000713138    0.000669347
     20        1           0.000156412    0.000383527   -0.000158973
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.032378655 RMS     0.006445251
 Leave Link  716 at Mon Sep  1 17:17:41 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010238053 RMS     0.002327136
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point    10 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17056D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00238   0.01350   0.01698   0.01784   0.01938
     Eigenvalues ---    0.01958   0.02070   0.02138   0.02335   0.02515
     Eigenvalues ---    0.02611   0.02780   0.02914   0.03559   0.04182
     Eigenvalues ---    0.04326   0.12990   0.13658   0.14132   0.15628
     Eigenvalues ---    0.15844   0.15997   0.16014   0.16030   0.16076
     Eigenvalues ---    0.16238   0.17724   0.18939   0.22082   0.22615
     Eigenvalues ---    0.22985   0.24099   0.24943   0.32194   0.32963
     Eigenvalues ---    0.33630   0.33677   0.33863   0.34031   0.34078
     Eigenvalues ---    0.34104   0.34238   0.34438   0.34652   0.35160
     Eigenvalues ---    0.35888   0.40299   0.40745   0.43426   0.47097
     Eigenvalues ---    0.49893   0.56678   0.678751000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.66450079D-03 EMin= 2.38169732D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05037658 RMS(Int)=  0.01397178
 Iteration  2 RMS(Cart)=  0.02145415 RMS(Int)=  0.00164072
 Iteration  3 RMS(Cart)=  0.00054878 RMS(Int)=  0.00156028
 Iteration  4 RMS(Cart)=  0.00000114 RMS(Int)=  0.00156028
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00156028
 Iteration  1 RMS(Cart)=  0.00030747 RMS(Int)=  0.00016338
 Iteration  2 RMS(Cart)=  0.00016888 RMS(Int)=  0.00018249
 Iteration  3 RMS(Cart)=  0.00009277 RMS(Int)=  0.00020630
 Iteration  4 RMS(Cart)=  0.00005096 RMS(Int)=  0.00022212
 Iteration  5 RMS(Cart)=  0.00002799 RMS(Int)=  0.00023147
 Iteration  6 RMS(Cart)=  0.00001538 RMS(Int)=  0.00023677
 Iteration  7 RMS(Cart)=  0.00000845 RMS(Int)=  0.00023973
 Iteration  8 RMS(Cart)=  0.00000464 RMS(Int)=  0.00024137
 Iteration  9 RMS(Cart)=  0.00000255 RMS(Int)=  0.00024227
 Iteration 10 RMS(Cart)=  0.00000140 RMS(Int)=  0.00024277
 Iteration 11 RMS(Cart)=  0.00000077 RMS(Int)=  0.00024304
 ITry= 1 IFail=0 DXMaxC= 4.04D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68041   0.00196   0.00000   0.00366   0.00350   2.68391
    R2        2.83203  -0.00004   0.00000   0.00068   0.00068   2.83270
    R3        2.68192   0.00208   0.00000   0.00255   0.00237   2.68429
    R4        2.65351  -0.00031   0.00000   0.00088   0.00090   2.65441
    R5        2.07478  -0.00024   0.00000  -0.00038  -0.00038   2.07439
    R6        2.68637  -0.00136   0.00000  -0.00853  -0.00835   2.67802
    R7        2.07639   0.00002   0.00000  -0.00061  -0.00061   2.07578
    R8        2.68528  -0.00157   0.00000  -0.00708  -0.00692   2.67836
    R9        2.85804   0.00374   0.00000   0.02179   0.02179   2.87983
   R10        2.07601   0.00025   0.00000   0.00002   0.00002   2.07603
   R11        2.65332  -0.00039   0.00000   0.00228   0.00226   2.65558
   R12        2.54207  -0.00348   0.00000  -0.01464  -0.01464   2.52743
   R13        2.08339   0.00038   0.00000   0.00110   0.00110   2.08449
   R14        2.07923  -0.00231   0.00000  -0.00651  -0.00651   2.07272
   R15        2.07345  -0.00001   0.00000  -0.00064  -0.00064   2.07281
   R16        2.07988  -0.00013   0.00000  -0.00033  -0.00033   2.07955
   R17        2.54003  -0.00038   0.00000  -0.00060  -0.00060   2.53943
   R18        2.07147  -0.00012   0.00000  -0.00044  -0.00044   2.07103
   R19        2.07163  -0.00003   0.00000   0.00000   0.00000   2.07163
   R20        2.07641  -0.00014   0.00000  -0.00022  -0.00022   2.07619
    A1        2.14849  -0.00028   0.00000  -0.00381  -0.00365   2.14484
    A2        2.05287   0.00055   0.00000   0.00461   0.00424   2.05711
    A3        2.08160  -0.00026   0.00000  -0.00057  -0.00041   2.08118
    A4        2.11125  -0.00061   0.00000  -0.00019  -0.00033   2.11093
    A5        2.08938   0.00055   0.00000   0.00053   0.00059   2.08997
    A6        2.08239   0.00006   0.00000  -0.00027  -0.00021   2.08219
    A7        2.12171  -0.00166   0.00000  -0.01050  -0.01029   2.11142
    A8        2.08539   0.00048   0.00000   0.00261   0.00250   2.08790
    A9        2.07598   0.00119   0.00000   0.00791   0.00781   2.08379
   A10        2.04157   0.00420   0.00000   0.02422   0.02251   2.06408
   A11        2.11504  -0.00003   0.00000   0.00787   0.00539   2.12043
   A12        2.10017  -0.00303   0.00000  -0.00525  -0.00784   2.09233
   A13        2.08033   0.00126   0.00000   0.00838   0.00827   2.08860
   A14        2.11676  -0.00196   0.00000  -0.01015  -0.01000   2.10677
   A15        2.08588   0.00071   0.00000   0.00198   0.00188   2.08776
   A16        2.14795   0.00463   0.00000   0.03490   0.02746   2.17541
   A17        2.03845  -0.00570   0.00000  -0.01278  -0.02066   2.01779
   A18        2.03463   0.00464   0.00000   0.05200   0.04495   2.07958
   A19        2.13117   0.00012   0.00000   0.00342   0.00340   2.13457
   A20        2.12356  -0.00013   0.00000  -0.00243  -0.00245   2.12111
   A21        2.02833  -0.00002   0.00000  -0.00116  -0.00118   2.02715
   A22        1.99675   0.00006   0.00000  -0.00014  -0.00014   1.99661
   A23        2.21007  -0.00009   0.00000   0.00135   0.00135   2.21142
   A24        2.07637   0.00003   0.00000  -0.00121  -0.00121   2.07516
   A25        2.14104  -0.00004   0.00000   0.00113   0.00113   2.14217
   A26        2.11561   0.00001   0.00000  -0.00080  -0.00080   2.11481
   A27        2.02653   0.00002   0.00000  -0.00033  -0.00033   2.02620
   A28        2.11594  -0.00024   0.00000  -0.00080  -0.00101   2.11493
   A29        2.07829   0.00052   0.00000   0.00346   0.00354   2.08182
   A30        2.08882  -0.00027   0.00000  -0.00248  -0.00241   2.08642
    D1       -3.14052  -0.00003   0.00000   0.00392   0.00391  -3.13661
    D2       -0.01809   0.00026   0.00000   0.00766   0.00767  -0.01042
    D3       -0.02211   0.00058   0.00000   0.01554   0.01546  -0.00665
    D4        3.10032   0.00088   0.00000   0.01929   0.01922   3.11954
    D5        3.12682   0.00026   0.00000   0.00279   0.00273   3.12955
    D6       -0.01564   0.00024   0.00000   0.00401   0.00395  -0.01169
    D7        0.00877  -0.00038   0.00000  -0.00908  -0.00903  -0.00025
    D8       -3.13369  -0.00039   0.00000  -0.00786  -0.00781  -3.14149
    D9        0.01659  -0.00048   0.00000  -0.00895  -0.00890   0.00769
   D10       -3.10750  -0.00089   0.00000  -0.02065  -0.02049  -3.12800
   D11        3.13592   0.00011   0.00000   0.00216   0.00216   3.13809
   D12        0.01183  -0.00030   0.00000  -0.00954  -0.00943   0.00240
   D13       -0.04537   0.00110   0.00000   0.02230   0.02221  -0.02315
   D14        3.11195   0.00094   0.00000   0.02023   0.02028   3.13223
   D15        3.11531   0.00080   0.00000   0.01856   0.01847   3.13377
   D16       -0.01055   0.00064   0.00000   0.01650   0.01653   0.00598
   D17        0.11420  -0.00241   0.00000  -0.06256  -0.06336   0.05084
   D18        3.01166   0.00239   0.00000   0.05866   0.05980   3.07146
   D19       -3.04304  -0.00226   0.00000  -0.06054  -0.06147  -3.10451
   D20       -0.14557   0.00254   0.00000   0.06067   0.06168  -0.08389
   D21        3.04437   0.00229   0.00000   0.05852   0.05920   3.10358
   D22       -0.11946   0.00253   0.00000   0.06906   0.06978  -0.04968
   D23        0.14472  -0.00289   0.00000  -0.06350  -0.06377   0.08095
   D24       -3.01912  -0.00266   0.00000  -0.05296  -0.05320  -3.07232
   D25        1.57079  -0.01024   0.00000   0.00000   0.00001   1.57080
   D26       -1.95555   0.00122   0.00000   0.23062   0.22834  -1.72722
   D27       -1.82304  -0.00427   0.00000   0.12939   0.12935  -1.69369
   D28        0.93380   0.00719   0.00000   0.36001   0.35769   1.29148
   D29        0.05652  -0.00133   0.00000  -0.03580  -0.03551   0.02101
   D30       -3.10267  -0.00091   0.00000  -0.02397  -0.02383  -3.12651
   D31       -3.10738  -0.00108   0.00000  -0.02515  -0.02487  -3.13225
   D32        0.01661  -0.00066   0.00000  -0.01332  -0.01319   0.00342
   D33       -0.19944   0.00336   0.00000   0.09820   0.10091  -0.09852
   D34        2.95974   0.00562   0.00000   0.11025   0.11296   3.07270
   D35       -2.95705  -0.00597   0.00000  -0.11879  -0.12151  -3.07856
   D36        0.20212  -0.00371   0.00000  -0.10674  -0.10946   0.09266
   D37        0.00043  -0.00004   0.00000   0.00110   0.00110   0.00154
   D38       -3.14123  -0.00002   0.00000  -0.00063  -0.00063   3.14132
   D39        3.14112  -0.00005   0.00000   0.00237   0.00237  -3.13969
   D40       -0.00054  -0.00004   0.00000   0.00064   0.00064   0.00009
         Item               Value     Threshold  Converged?
 Maximum Force            0.008109     0.000450     NO 
 RMS     Force            0.001706     0.000300     NO 
 Maximum Displacement     0.404043     0.001800     NO 
 RMS     Displacement     0.069934     0.001200     NO 
 Predicted change in Energy=-4.343170D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:17:41 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        0.284623   -1.413110    0.150088
      2          6           0       -0.627613   -0.833919   -0.771604
      3          6           0       -0.719040    0.560068   -0.918210
      4          6           0        0.076072    1.429935   -0.131169
      5          6           0        1.012690    0.856531    0.764807
      6          1           0       -1.261833   -1.481916   -1.390356
      7          1           0       -1.425918    0.984566   -1.643973
      8          1           0        1.666010    1.509275    1.359779
      9          6           0        0.053065    2.938995   -0.342385
     10          6           0       -0.777853    3.781367    0.281140
     11          1           0       -1.581936    3.431244    0.939864
     12          1           0        0.880962    3.348750   -0.945246
     13          1           0       -0.708022    4.866677    0.138375
     14          6           0        0.422617   -2.893964    0.337266
     15          1           0        1.179802   -3.189774    1.078992
     16          6           0       -0.272182   -3.852172   -0.299065
     17          1           0       -1.038821   -3.628941   -1.049748
     18          1           0       -0.096103   -4.913946   -0.090700
     19          6           0        1.105211   -0.538071    0.910790
     20          1           0        1.828268   -0.961595    1.621354
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420265   0.000000
     3  C    2.458055   1.404653   0.000000
     4  C    2.864525   2.455680   1.417148   0.000000
     5  C    2.461551   2.812254   2.432967   1.417328   0.000000
     6  H    2.183857   1.097721   2.165005   3.443026   3.909798
     7  H    3.448689   2.169148   1.098456   2.177821   3.430077
     8  H    3.451364   3.910761   3.432010   2.181083   1.098587
     9  C    4.385996   3.857774   2.566517   1.523943   2.546254
    10  C    5.303642   4.736212   3.437829   2.535432   3.463328
    11  H    5.251243   4.693769   3.527135   2.810932   3.659491
    12  H    4.922467   4.449793   3.215196   2.234372   3.025358
    13  H    6.357768   5.773328   4.434341   3.535343   4.408462
    14  C    1.499002   2.564442   3.848369   4.362985   3.820627
    15  H    2.195619   3.498786   4.653572   4.901471   4.061923
    16  C    2.541810   3.075626   4.477821   5.296237   4.995459
    17  H    2.846229   2.838769   4.203256   5.261084   5.255546
    18  H    3.529701   4.170462   5.571145   6.346347   5.937990
    19  C    1.420466   2.433239   2.806963   2.453132   1.405271
    20  H    2.179755   3.431312   3.905589   3.443972   2.168968
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484910   0.000000
     8  H    5.008267   4.342564   0.000000
     9  C    4.729868   2.775124   2.746462   0.000000
    10  C    5.543491   3.456609   3.506898   1.337460   0.000000
    11  H    5.447159   3.561852   3.797295   2.135345   1.096837
    12  H    5.303304   3.376282   3.051739   1.103065   2.107806
    13  H    6.553500   4.331620   4.289523   2.127521   1.096885
    14  C    2.795699   4.731320   4.688291   5.884038   6.782649
    15  H    3.869889   5.624004   4.732473   6.391529   7.284626
    16  C    2.790778   5.151108   5.937463   6.799089   7.672240
    17  H    2.185284   4.667697   6.286747   6.695547   7.533394
    18  H    3.850566   6.242876   6.816649   7.858389   8.729921
    19  C    3.433514   3.905362   2.169726   3.842844   4.753939
    20  H    4.346247   5.003962   2.489969   4.714045   5.575278
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.102629   0.000000
    13  H    1.861875   2.450144   0.000000
    14  C    6.662554   6.389554   7.845092   0.000000
    15  H    7.175265   6.851214   8.327967   1.100450   0.000000
    16  C    7.503236   7.321241   8.740689   1.343810   2.108571
    17  H    7.355253   7.237724   8.584672   2.144714   3.105912
    18  H    8.538850   8.364033   9.802424   2.128979   2.443130
    19  C    4.793440   4.313066   5.752890   2.518948   2.658078
    20  H    5.602763   5.105281   6.526925   2.712709   2.383159
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095943   0.000000
    18  H    1.096259   1.860034   0.000000
    19  C    3.787377   4.241940   4.646980   0.000000
    20  H    4.056518   4.740224   4.717565   1.098674   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.49D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.426565    0.227522    0.008829
      2          6           0        0.800729   -1.042888   -0.098605
      3          6           0       -0.595528   -1.153631   -0.204689
      4          6           0       -1.422442   -0.003026   -0.179619
      5          6           0       -0.800886    1.268717   -0.107811
      6          1           0        1.414498   -1.952860   -0.113734
      7          1           0       -1.056158   -2.146690   -0.295577
      8          1           0       -1.418205    2.177326   -0.123316
      9          6           0       -2.929417   -0.101115   -0.384084
     10          6           0       -3.820323   -0.273644    0.598423
     11          1           0       -3.519300   -0.449728    1.638342
     12          1           0       -3.288877    0.132211   -1.400500
     13          1           0       -4.899279   -0.273656    0.400912
     14          6           0        2.912007    0.396553    0.117906
     15          1           0        3.246936    1.442829    0.182077
     16          6           0        3.832129   -0.582524    0.142544
     17          1           0        3.569165   -1.644666    0.080927
     18          1           0        4.901233   -0.354487    0.225005
     19          6           0        0.596050    1.379838   -0.002894
     20          1           0        1.056692    2.374909    0.065866
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3697485      0.6802515      0.6065294
 Leave Link  202 at Mon Sep  1 17:17:41 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.0459178201 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=   20 SFac= 1.00D+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 17:17:41 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:17:42 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:17:42 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999879    0.015507   -0.000082   -0.000913 Ang=   1.78 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.198357420774    
 Leave Link  401 at Mon Sep  1 17:17:42 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.287556484815    
 DIIS: error= 7.18D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.287556484815     IErMin= 1 ErrMin= 7.18D-03
 ErrMax= 7.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-03 BMatP= 2.85D-03
 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.18D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 GapD=    0.513 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.88D-03 MaxDP=5.65D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.298487150447     Delta-E=       -0.010930665632 Rises=F Damp=F
 DIIS: error= 1.07D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.298487150447     IErMin= 2 ErrMin= 1.07D-03
 ErrMax= 1.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-05 BMatP= 2.85D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
 Coeff-Com: -0.120D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.119D+00 0.112D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.80D-04 MaxDP=8.47D-03 DE=-1.09D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.298625882994     Delta-E=       -0.000138732546 Rises=F Damp=F
 DIIS: error= 1.60D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.298625882994     IErMin= 2 ErrMin= 1.07D-03
 ErrMax= 1.60D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 5.89D-05
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02
 Coeff-Com: -0.815D-01 0.699D+00 0.383D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.802D-01 0.688D+00 0.393D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.78D-04 MaxDP=5.53D-03 DE=-1.39D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.298704009588     Delta-E=       -0.000078126594 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.298704009588     IErMin= 4 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 5.89D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03
 Coeff-Com: -0.982D-02 0.693D-01 0.140D+00 0.801D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.979D-02 0.691D-01 0.139D+00 0.801D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.63D-05 MaxDP=8.78D-04 DE=-7.81D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.298705361003     Delta-E=       -0.000001351415 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.298705361003     IErMin= 5 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-07 BMatP= 1.45D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com:  0.139D-03-0.103D-01 0.561D-01 0.499D+00 0.455D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.216D+00 0.784D+00
 Coeff:      0.139D-03-0.102D-01 0.560D-01 0.499D+00 0.455D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=3.79D-04 DE=-1.35D-06 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.298705995644     Delta-E=       -0.000000634641 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.298705995644     IErMin= 6 ErrMin= 1.41D-05
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-09 BMatP= 4.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.810D-03-0.856D-02 0.569D-02 0.896D-01 0.133D+00 0.779D+00
 Coeff:      0.810D-03-0.856D-02 0.569D-02 0.896D-01 0.133D+00 0.779D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.81D-06 MaxDP=4.94D-05 DE=-6.35D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.298696862234     Delta-E=        0.000009133410 Rises=F Damp=F
 DIIS: error= 9.97D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.298696862234     IErMin= 1 ErrMin= 9.97D-06
 ErrMax= 9.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 4.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.81D-06 MaxDP=4.94D-05 DE= 9.13D-06 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.298696853116     Delta-E=        0.000000009119 Rises=F Damp=F
 DIIS: error= 1.88D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.298696862234     IErMin= 1 ErrMin= 9.97D-06
 ErrMax= 1.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 4.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.618D+00 0.382D+00
 Coeff:      0.618D+00 0.382D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.48D-06 MaxDP=6.16D-05 DE= 9.12D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.298696868957     Delta-E=       -0.000000015841 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.298696868957     IErMin= 3 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 4.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D+00 0.150D+00 0.696D+00
 Coeff:      0.153D+00 0.150D+00 0.696D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.33D-07 MaxDP=1.11D-05 DE=-1.58D-08 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.298696869133     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 9.32D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.298696869133     IErMin= 4 ErrMin= 9.32D-07
 ErrMax= 9.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-11 BMatP= 2.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-01 0.273D-01 0.436D+00 0.552D+00
 Coeff:     -0.149D-01 0.273D-01 0.436D+00 0.552D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=3.47D-06 DE=-1.76D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.298696869219     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 2.10D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.298696869219     IErMin= 5 ErrMin= 2.10D-07
 ErrMax= 2.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 7.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-01 0.109D-01 0.209D+00 0.279D+00 0.512D+00
 Coeff:     -0.106D-01 0.109D-01 0.209D+00 0.279D+00 0.512D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.04D-08 MaxDP=9.19D-07 DE=-8.61D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.298696869220     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 8.75D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.298696869220     IErMin= 6 ErrMin= 8.75D-08
 ErrMax= 8.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 1.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-02 0.187D-02 0.480D-01 0.662D-01 0.292D+00 0.595D+00
 Coeff:     -0.332D-02 0.187D-02 0.480D-01 0.662D-01 0.292D+00 0.595D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=2.97D-07 DE=-7.96D-13 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.298696869224     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.298696869224     IErMin= 7 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-14 BMatP= 1.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.713D-03 0.359D-06 0.512D-02 0.729D-02 0.104D+00 0.313D+00
 Coeff-Com:  0.572D+00
 Coeff:     -0.713D-03 0.359D-06 0.512D-02 0.729D-02 0.104D+00 0.313D+00
 Coeff:      0.572D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.58D-09 MaxDP=6.75D-08 DE=-3.30D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.298696869     A.U. after   13 cycles
            NFock= 13  Conv=0.36D-08     -V/T= 2.0171
 KE= 3.758533471047D+02 PE=-1.774771296556D+03 EE= 5.715733347619D+02
 Leave Link  502 at Mon Sep  1 17:17:55 2014, MaxMem=   131072000 cpu:        12.4
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:17:55 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 17:17:55 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:17:58 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.44361901D-02 2.70880920D-02-2.55111608D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000066531   -0.000347186   -0.000442378
      2        6           0.000236740   -0.000003943   -0.000417915
      3        6          -0.003384024    0.000554317    0.002308414
      4        6           0.005593256    0.001047571   -0.008430904
      5        6          -0.001430783   -0.000519463    0.002000598
      6        1          -0.000138736    0.000057112    0.000204490
      7        1          -0.000020403    0.000042594   -0.000051380
      8        1          -0.000209668    0.000196874   -0.000144787
      9        6           0.005049087   -0.000394243    0.010321074
     10        6          -0.003860882    0.000187749   -0.003013593
     11        1          -0.000002716   -0.000363682    0.000061529
     12        1          -0.001826466   -0.001044504   -0.002988304
     13        1           0.000070923    0.000129957    0.000079029
     14        6           0.000169100   -0.000003228    0.000198708
     15        1          -0.000027166    0.000034344    0.000084993
     16        6           0.000107465   -0.000052964   -0.000030575
     17        1          -0.000107203    0.000094402    0.000058175
     18        1          -0.000017108    0.000032917   -0.000031983
     19        6          -0.000082285    0.000593470    0.000326543
     20        1          -0.000052599   -0.000242095   -0.000091734
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010321074 RMS     0.002228472
 Leave Link  716 at Mon Sep  1 17:17:58 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003889611 RMS     0.000829607
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point    10 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .56460D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -4.40D-03 DEPred=-4.34D-03 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 5.36D-01 DXNew= 3.1715D+00 1.6089D+00
 Trust test= 1.01D+00 RLast= 5.36D-01 DXMaxT set to 1.89D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00238   0.01203   0.01699   0.01773   0.01940
     Eigenvalues ---    0.01955   0.02070   0.02137   0.02334   0.02401
     Eigenvalues ---    0.02600   0.02775   0.02913   0.03562   0.04182
     Eigenvalues ---    0.04348   0.13051   0.14088   0.14371   0.15625
     Eigenvalues ---    0.15859   0.15998   0.16014   0.16031   0.16077
     Eigenvalues ---    0.16256   0.18079   0.18981   0.22083   0.22813
     Eigenvalues ---    0.23045   0.24198   0.25018   0.32376   0.32974
     Eigenvalues ---    0.33649   0.33688   0.33864   0.34038   0.34078
     Eigenvalues ---    0.34104   0.34240   0.34445   0.34660   0.35417
     Eigenvalues ---    0.35885   0.40295   0.40785   0.43435   0.47096
     Eigenvalues ---    0.49902   0.56677   0.679901000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.88408014D-04 EMin= 2.38097613D-03
 Quartic linear search produced a step of  0.52983.
 Iteration  1 RMS(Cart)=  0.05551815 RMS(Int)=  0.00481907
 Iteration  2 RMS(Cart)=  0.00673537 RMS(Int)=  0.00140262
 Iteration  3 RMS(Cart)=  0.00005454 RMS(Int)=  0.00140154
 Iteration  4 RMS(Cart)=  0.00000014 RMS(Int)=  0.00140154
 Iteration  1 RMS(Cart)=  0.00023281 RMS(Int)=  0.00012208
 Iteration  2 RMS(Cart)=  0.00012827 RMS(Int)=  0.00013635
 Iteration  3 RMS(Cart)=  0.00007068 RMS(Int)=  0.00015419
 Iteration  4 RMS(Cart)=  0.00003895 RMS(Int)=  0.00016610
 Iteration  5 RMS(Cart)=  0.00002146 RMS(Int)=  0.00017315
 Iteration  6 RMS(Cart)=  0.00001182 RMS(Int)=  0.00017716
 Iteration  7 RMS(Cart)=  0.00000652 RMS(Int)=  0.00017941
 Iteration  8 RMS(Cart)=  0.00000359 RMS(Int)=  0.00018066
 Iteration  9 RMS(Cart)=  0.00000198 RMS(Int)=  0.00018135
 Iteration 10 RMS(Cart)=  0.00000109 RMS(Int)=  0.00018173
 Iteration 11 RMS(Cart)=  0.00000060 RMS(Int)=  0.00018194
 ITry= 1 IFail=0 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68391   0.00020   0.00186  -0.00204  -0.00040   2.68351
    R2        2.83270  -0.00006   0.00036   0.00004   0.00040   2.83310
    R3        2.68429   0.00028   0.00126  -0.00045   0.00058   2.68487
    R4        2.65441   0.00004   0.00048   0.00066   0.00115   2.65556
    R5        2.07439  -0.00007  -0.00020  -0.00020  -0.00040   2.07399
    R6        2.67802   0.00024  -0.00443   0.00353  -0.00067   2.67736
    R7        2.07578   0.00006  -0.00032   0.00005  -0.00027   2.07551
    R8        2.67836  -0.00002  -0.00367   0.00164  -0.00180   2.67656
    R9        2.87983  -0.00208   0.01155  -0.01552  -0.00397   2.87587
   R10        2.07603  -0.00009   0.00001  -0.00055  -0.00053   2.07549
   R11        2.65558  -0.00021   0.00120  -0.00122  -0.00004   2.65554
   R12        2.52743   0.00099  -0.00776   0.00653  -0.00123   2.52621
   R13        2.08449  -0.00013   0.00058  -0.00036   0.00022   2.08471
   R14        2.07272   0.00016  -0.00345   0.00395   0.00050   2.07323
   R15        2.07281   0.00012  -0.00034   0.00022  -0.00012   2.07269
   R16        2.07955   0.00003  -0.00018   0.00019   0.00001   2.07956
   R17        2.53943  -0.00004  -0.00032   0.00034   0.00002   2.53945
   R18        2.07103   0.00005  -0.00023   0.00033   0.00009   2.07113
   R19        2.07163  -0.00004   0.00000  -0.00014  -0.00014   2.07149
   R20        2.07619   0.00000  -0.00012   0.00010  -0.00001   2.07618
    A1        2.14484   0.00024  -0.00194   0.00378   0.00198   2.14682
    A2        2.05711   0.00010   0.00225  -0.00112   0.00072   2.05783
    A3        2.08118  -0.00033  -0.00022  -0.00256  -0.00265   2.07853
    A4        2.11093  -0.00007  -0.00017  -0.00035  -0.00068   2.11025
    A5        2.08997   0.00006   0.00031   0.00021   0.00052   2.09049
    A6        2.08219   0.00002  -0.00011   0.00036   0.00025   2.08244
    A7        2.11142  -0.00021  -0.00545   0.00370  -0.00140   2.11002
    A8        2.08790   0.00012   0.00133   0.00105   0.00218   2.09008
    A9        2.08379   0.00009   0.00414  -0.00464  -0.00070   2.08308
   A10        2.06408   0.00038   0.01193  -0.00585   0.00404   2.06812
   A11        2.12043  -0.00112   0.00286  -0.01144  -0.01154   2.10890
   A12        2.09233   0.00097  -0.00416   0.02074   0.01365   2.10598
   A13        2.08860  -0.00022   0.00438  -0.00562  -0.00142   2.08719
   A14        2.10677  -0.00019  -0.00530   0.00261  -0.00238   2.10438
   A15        2.08776   0.00041   0.00100   0.00304   0.00385   2.09161
   A16        2.17541  -0.00023   0.01455  -0.01311  -0.00538   2.17003
   A17        2.01779  -0.00059  -0.01095   0.01951   0.00173   2.01952
   A18        2.07958   0.00134   0.02382  -0.00304   0.01399   2.09357
   A19        2.13457  -0.00047   0.00180  -0.00711  -0.00543   2.12914
   A20        2.12111   0.00025  -0.00130   0.00404   0.00261   2.12372
   A21        2.02715   0.00022  -0.00062   0.00392   0.00317   2.03032
   A22        1.99661   0.00007  -0.00007   0.00045   0.00038   1.99698
   A23        2.21142  -0.00022   0.00071  -0.00208  -0.00136   2.21005
   A24        2.07516   0.00015  -0.00064   0.00163   0.00099   2.07615
   A25        2.14217  -0.00013   0.00060  -0.00181  -0.00121   2.14096
   A26        2.11481   0.00009  -0.00042   0.00141   0.00098   2.11579
   A27        2.02620   0.00004  -0.00018   0.00041   0.00023   2.02643
   A28        2.11493   0.00004  -0.00054   0.00152   0.00083   2.11576
   A29        2.08182  -0.00029   0.00187  -0.00563  -0.00370   2.07812
   A30        2.08642   0.00025  -0.00128   0.00411   0.00288   2.08930
    D1       -3.13661  -0.00014   0.00207  -0.01007  -0.00796   3.13862
    D2       -0.01042   0.00019   0.00406   0.00626   0.01024  -0.00018
    D3       -0.00665   0.00016   0.00819   0.00026   0.00846   0.00181
    D4        3.11954   0.00049   0.01018   0.01658   0.02665  -3.13699
    D5        3.12955   0.00015   0.00145   0.01223   0.01364  -3.14000
    D6       -0.01169   0.00011   0.00210   0.01135   0.01341   0.00173
    D7       -0.00025  -0.00016  -0.00478   0.00176  -0.00299  -0.00324
    D8       -3.14149  -0.00020  -0.00414   0.00088  -0.00321   3.13848
    D9        0.00769  -0.00024  -0.00472  -0.00537  -0.00999  -0.00230
   D10       -3.12800  -0.00033  -0.01086  -0.00543  -0.01624   3.13895
   D11        3.13809   0.00005   0.00115   0.00461   0.00580  -3.13930
   D12        0.00240  -0.00004  -0.00499   0.00455  -0.00045   0.00195
   D13       -0.02315   0.00054   0.01177   0.00933   0.02090  -0.00225
   D14        3.13223   0.00038   0.01075  -0.00035   0.01015  -3.14080
   D15        3.13377   0.00020   0.00978  -0.00692   0.00279   3.13656
   D16        0.00598   0.00005   0.00876  -0.01660  -0.00797  -0.00199
   D17        0.05084  -0.00111  -0.03357  -0.01375  -0.04780   0.00304
   D18        3.07146   0.00125   0.03168   0.02055   0.05227   3.12373
   D19       -3.10451  -0.00095  -0.03257  -0.00405  -0.03706  -3.14158
   D20       -0.08389   0.00141   0.03268   0.03026   0.06300  -0.02089
   D21        3.10358   0.00091   0.03137   0.00563   0.03767   3.14125
   D22       -0.04968   0.00102   0.03697   0.00866   0.04617  -0.00351
   D23        0.08095  -0.00126  -0.03379  -0.02584  -0.06043   0.02052
   D24       -3.07232  -0.00115  -0.02819  -0.02281  -0.05192  -3.12424
   D25        1.57080  -0.00389   0.00000   0.00000   0.00000   1.57080
   D26       -1.72722   0.00008   0.12098   0.02510   0.14434  -1.58287
   D27       -1.69369  -0.00154   0.06854   0.03300   0.10154  -1.59215
   D28        1.29148   0.00243   0.18951   0.05810   0.24588   1.53736
   D29        0.02101  -0.00036  -0.01882   0.00099  -0.01779   0.00322
   D30       -3.12651  -0.00027  -0.01263   0.00102  -0.01152  -3.13803
   D31       -3.13225  -0.00026  -0.01317   0.00396  -0.00930  -3.14154
   D32        0.00342  -0.00017  -0.00699   0.00399  -0.00303   0.00039
   D33       -0.09852   0.00199   0.05347   0.03418   0.08935  -0.00917
   D34        3.07270   0.00187   0.05985  -0.00147   0.06008   3.13278
   D35       -3.07856  -0.00194  -0.06438   0.00644  -0.05964  -3.13820
   D36        0.09266  -0.00206  -0.05799  -0.02921  -0.08891   0.00375
   D37        0.00154  -0.00008   0.00058  -0.00401  -0.00342  -0.00188
   D38        3.14132   0.00001  -0.00034  -0.00089  -0.00123   3.14009
   D39       -3.13969  -0.00012   0.00126  -0.00491  -0.00365   3.13984
   D40        0.00009  -0.00003   0.00034  -0.00180  -0.00146  -0.00137
         Item               Value     Threshold  Converged?
 Maximum Force            0.002855     0.000450     NO 
 RMS     Force            0.000565     0.000300     NO 
 Maximum Displacement     0.273766     0.001800     NO 
 RMS     Displacement     0.061046     0.001200     NO 
 Predicted change in Energy=-7.566045D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:17:58 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        0.289208   -1.406303    0.145162
      2          6           0       -0.603395   -0.824422   -0.793572
      3          6           0       -0.680286    0.570217   -0.947928
      4          6           0        0.128816    1.434036   -0.169160
      5          6           0        1.022142    0.860349    0.768373
      6          1           0       -1.245617   -1.469176   -1.407062
      7          1           0       -1.377972    1.000010   -1.679232
      8          1           0        1.658017    1.513268    1.381260
      9          6           0        0.061098    2.943123   -0.353755
     10          6           0       -0.768236    3.748389    0.317673
     11          1           0       -1.478843    3.362988    1.059389
     12          1           0        0.764594    3.367243   -1.090116
     13          1           0       -0.774709    4.833146    0.155563
     14          6           0        0.406877   -2.886654    0.350974
     15          1           0        1.141392   -3.182766    1.115049
     16          6           0       -0.282222   -3.843070   -0.294213
     17          1           0       -1.028755   -3.617016   -1.064140
     18          1           0       -0.123618   -4.904950   -0.073132
     19          6           0        1.097967   -0.534365    0.922482
     20          1           0        1.793545   -0.964048    1.656385
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420052   0.000000
     3  C    2.457925   1.405260   0.000000
     4  C    2.862176   2.454925   1.416796   0.000000
     5  C    2.462376   2.814338   2.434774   1.416374   0.000000
     6  H    2.183813   1.097509   2.165531   3.442398   3.911769
     7  H    3.449383   2.170925   1.098314   2.176949   3.430863
     8  H    3.453328   3.912630   3.432510   2.179113   1.098304
     9  C    4.383886   3.850894   2.556047   1.521842   2.553570
    10  C    5.264865   4.708783   3.422026   2.529415   3.427734
    11  H    5.167974   4.662004   3.530806   2.795488   3.550045
    12  H    4.953649   4.419206   3.151388   2.233755   3.131266
    13  H    6.329515   5.739188   4.404450   3.532103   4.403104
    14  C    1.499214   2.565821   3.849549   4.360759   3.820053
    15  H    2.196070   3.499844   4.653952   4.897894   4.059703
    16  C    2.541144   3.076483   4.479162   5.294566   4.995258
    17  H    2.843710   2.837731   4.203314   5.258715   5.254624
    18  H    3.529675   4.171322   5.572486   6.344737   5.937977
    19  C    1.420772   2.433847   2.807262   2.450620   1.405250
    20  H    2.177709   3.430322   3.905926   3.443072   2.170727
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487664   0.000000
     8  H    5.010070   4.341344   0.000000
     9  C    4.720735   2.757444   2.757700   0.000000
    10  C    5.515940   3.451521   3.466076   1.336812   0.000000
    11  H    5.430247   3.618547   3.655811   2.131826   1.097104
    12  H    5.247127   3.246758   3.216073   1.103182   2.115824
    13  H    6.510208   4.292241   4.294424   2.128419   1.096823
    14  C    2.798334   4.734299   4.688940   5.882389   6.738383
    15  H    3.872370   5.625906   4.731861   6.391474   7.233492
    16  C    2.793195   5.155033   5.938189   6.795132   7.631570
    17  H    2.185827   4.670890   6.286377   6.687888   7.498431
    18  H    3.852635   6.246720   6.817844   7.855260   8.686112
    19  C    3.434099   3.905573   2.171851   3.846661   4.710679
    20  H    4.344695   5.004237   2.496229   4.723137   5.528285
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106992   0.000000
    13  H    1.863886   2.463745   0.000000
    14  C    6.566264   6.427747   7.812148   0.000000
    15  H    7.050931   6.921513   8.297404   1.100457   0.000000
    16  C    7.429092   7.329249   8.701814   1.343821   2.109194
    17  H    7.309747   7.210869   8.541513   2.144065   3.105958
    18  H    8.454468   8.381667   9.762517   2.129509   2.444983
    19  C    4.674191   4.402753   5.736311   2.517437   2.655747
    20  H    5.457854   5.230878   6.515816   2.706170   2.375091
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095993   0.000000
    18  H    1.096185   1.860146   0.000000
    19  C    3.785867   4.239380   4.646023   0.000000
    20  H    4.049988   4.733378   4.711417   1.098667   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.15D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.420926    0.226665   -0.001726
      2          6           0        0.796008   -1.044992   -0.096129
      3          6           0       -0.600170   -1.156484   -0.210202
      4          6           0       -1.422748   -0.003131   -0.231419
      5          6           0       -0.805970    1.268523   -0.138705
      6          1           0        1.408067   -1.955795   -0.077497
      7          1           0       -1.063647   -2.149679   -0.281238
      8          1           0       -1.426518    2.174594   -0.153748
      9          6           0       -2.932615   -0.124576   -0.378243
     10          6           0       -3.783163   -0.237651    0.646866
     11          1           0       -3.438690   -0.259148    1.688266
     12          1           0       -3.316149   -0.103177   -1.412388
     13          1           0       -4.866136   -0.314459    0.491015
     14          6           0        2.904667    0.400002    0.125203
     15          1           0        3.236483    1.447260    0.189643
     16          6           0        3.825580   -0.577846    0.165040
     17          1           0        3.563108   -1.640379    0.107307
     18          1           0        4.893555   -0.349204    0.258713
     19          6           0        0.590228    1.379069   -0.024079
     20          1           0        1.053473    2.372519    0.050288
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3238165      0.6838504      0.6106122
 Leave Link  202 at Mon Sep  1 17:17:58 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.4064948654 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=   20 SFac= 1.00D+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 17:17:58 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:17:59 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:17:59 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999934    0.011498   -0.000791   -0.000253 Ang=   1.32 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.199143056216    
 Leave Link  401 at Mon Sep  1 17:17:59 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.292348098672    
 DIIS: error= 5.45D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.292348098672     IErMin= 1 ErrMin= 5.45D-03
 ErrMax= 5.45D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 1.95D-03
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.45D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 GapD=    0.513 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.27D-03 MaxDP=4.34D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.299418328922     Delta-E=       -0.007070230250 Rises=F Damp=F
 DIIS: error= 8.73D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299418328922     IErMin= 2 ErrMin= 8.73D-04
 ErrMax= 8.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 1.95D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03
 Coeff-Com: -0.123D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.122D+00 0.112D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.33D-04 MaxDP=6.62D-03 DE=-7.07D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.299544569713     Delta-E=       -0.000126240791 Rises=F Damp=F
 DIIS: error= 9.12D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299544569713     IErMin= 3 ErrMin= 9.12D-05
 ErrMax= 9.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-07 BMatP= 2.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-01 0.151D+00 0.869D+00
 Coeff:     -0.191D-01 0.151D+00 0.869D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.66D-05 MaxDP=6.67D-04 DE=-1.26D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.299544872759     Delta-E=       -0.000000303046 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299544872759     IErMin= 3 ErrMin= 9.12D-05
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-07 BMatP= 6.19D-07
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
 Coeff-Com: -0.182D-02 0.264D-02 0.497D+00 0.502D+00
 Coeff-En:   0.000D+00 0.000D+00 0.408D+00 0.592D+00
 Coeff:     -0.182D-02 0.263D-02 0.497D+00 0.502D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=4.36D-04 DE=-3.03D-07 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.299545632655     Delta-E=       -0.000000759896 Rises=F Damp=F
 DIIS: error= 2.72D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299545632655     IErMin= 5 ErrMin= 2.72D-05
 ErrMax= 2.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 5.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-02-0.145D-01 0.133D+00 0.220D+00 0.660D+00
 Coeff:      0.115D-02-0.145D-01 0.133D+00 0.220D+00 0.660D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=4.15D-06 MaxDP=1.10D-04 DE=-7.60D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.299543198509     Delta-E=        0.000002434145 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299543198509     IErMin= 1 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 4.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=4.15D-06 MaxDP=1.10D-04 DE= 2.43D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299543189598     Delta-E=        0.000000008911 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.299543198509     IErMin= 1 ErrMin= 1.05D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 4.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.636D+00 0.364D+00
 Coeff:      0.636D+00 0.364D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=2.36D-06 MaxDP=6.72D-05 DE= 8.91D-09 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299543204980     Delta-E=       -0.000000015381 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299543204980     IErMin= 3 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 4.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D+00 0.117D+00 0.757D+00
 Coeff:      0.126D+00 0.117D+00 0.757D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=8.77D-06 DE=-1.54D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.299543205086     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299543205086     IErMin= 4 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-02 0.204D-01 0.435D+00 0.549D+00
 Coeff:     -0.380D-02 0.204D-01 0.435D+00 0.549D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=1.75D-07 MaxDP=4.12D-06 DE=-1.06D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.299543205154     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 2.48D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299543205154     IErMin= 5 ErrMin= 2.48D-07
 ErrMax= 2.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 5.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.829D-02 0.367D-02 0.173D+00 0.269D+00 0.562D+00
 Coeff:     -0.829D-02 0.367D-02 0.173D+00 0.269D+00 0.562D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.86D-08 MaxDP=8.10D-07 DE=-6.81D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.299543205162     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 8.01D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299543205162     IErMin= 6 ErrMin= 8.01D-08
 ErrMax= 8.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 2.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.462D-02 0.556D-03 0.713D-01 0.122D+00 0.332D+00 0.479D+00
 Coeff:     -0.462D-02 0.556D-03 0.713D-01 0.122D+00 0.332D+00 0.479D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=4.00D-07 DE=-8.53D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.299543205161     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.71D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.299543205162     IErMin= 7 ErrMin= 1.71D-08
 ErrMax= 1.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 2.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.800D-03-0.477D-03 0.534D-02 0.147D-01 0.661D-01 0.223D+00
 Coeff-Com:  0.692D+00
 Coeff:     -0.800D-03-0.477D-03 0.534D-02 0.147D-01 0.661D-01 0.223D+00
 Coeff:      0.692D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.20D-09 MaxDP=8.32D-08 DE= 1.59D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299543205     A.U. after   12 cycles
            NFock= 12  Conv=0.32D-08     -V/T= 2.0171
 KE= 3.758545332903D+02 PE=-1.775493893076D+03 EE= 5.719333217153D+02
 Leave Link  502 at Mon Sep  1 17:18:11 2014, MaxMem=   131072000 cpu:        11.8
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:18:11 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 17:18:11 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:18:15 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.47581305D-02 7.07307155D-03-1.45223021D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000035246   -0.000086142    0.000623788
      2        6          -0.000360919    0.000697459   -0.000116026
      3        6          -0.000243184   -0.000844529   -0.000014200
      4        6           0.000487139    0.001007451   -0.000262428
      5        6          -0.000104863   -0.000561378   -0.000078598
      6        1           0.000004760   -0.000074919   -0.000160084
      7        1          -0.000086491   -0.000121565   -0.000176069
      8        1           0.000094051    0.000054032    0.000001716
      9        6           0.001254332   -0.000933645   -0.000026126
     10        6          -0.000784833    0.000338707    0.000311391
     11        1           0.000076464    0.000125553   -0.000020460
     12        1          -0.000386882    0.000190851    0.000150293
     13        1          -0.000125150    0.000091155   -0.000089896
     14        6          -0.000037389   -0.000000774   -0.000245781
     15        1           0.000057096    0.000035474   -0.000053814
     16        6           0.000005159    0.000056131    0.000043664
     17        1           0.000044724    0.000007861   -0.000065773
     18        1          -0.000039611   -0.000003421    0.000056326
     19        6           0.000120407   -0.000087337    0.000088743
     20        1           0.000060436    0.000109037    0.000033334
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001254332 RMS     0.000346855
 Leave Link  716 at Mon Sep  1 17:18:15 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000954257 RMS     0.000191461
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point    10 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18482D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3
 DE= -8.46D-04 DEPred=-7.57D-04 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 3.72D-01 DXNew= 3.1715D+00 1.1166D+00
 Trust test= 1.12D+00 RLast= 3.72D-01 DXMaxT set to 1.89D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00238   0.01053   0.01701   0.01786   0.01930
     Eigenvalues ---    0.01955   0.02072   0.02138   0.02335   0.02375
     Eigenvalues ---    0.02602   0.02775   0.02915   0.03566   0.04182
     Eigenvalues ---    0.04342   0.13104   0.14128   0.14488   0.15661
     Eigenvalues ---    0.15860   0.15998   0.16014   0.16031   0.16077
     Eigenvalues ---    0.16261   0.18107   0.19014   0.22088   0.22852
     Eigenvalues ---    0.23067   0.24247   0.25038   0.32417   0.32968
     Eigenvalues ---    0.33650   0.33686   0.33863   0.34038   0.34080
     Eigenvalues ---    0.34104   0.34240   0.34447   0.34656   0.35345
     Eigenvalues ---    0.35886   0.40339   0.40790   0.43437   0.47117
     Eigenvalues ---    0.49906   0.56676   0.679571000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-6.68255087D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  8.46D-04 SmlDif=  1.00D-05
 RMS Error=  0.5120380203D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.05398   -0.05398
 Iteration  1 RMS(Cart)=  0.00654135 RMS(Int)=  0.00004535
 Iteration  2 RMS(Cart)=  0.00003257 RMS(Int)=  0.00003693
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003693
 Iteration  1 RMS(Cart)=  0.00000109 RMS(Int)=  0.00000057
 Iteration  2 RMS(Cart)=  0.00000060 RMS(Int)=  0.00000064
 ITry= 1 IFail=0 DXMaxC= 2.12D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68351   0.00033  -0.00002   0.00089   0.00086   2.68437
    R2        2.83310  -0.00013   0.00002  -0.00047  -0.00045   2.83266
    R3        2.68487   0.00001   0.00003  -0.00015  -0.00012   2.68475
    R4        2.65556  -0.00056   0.00006  -0.00150  -0.00144   2.65412
    R5        2.07399   0.00013  -0.00002   0.00041   0.00038   2.07438
    R6        2.67736   0.00064  -0.00004   0.00183   0.00180   2.67916
    R7        2.07551   0.00012  -0.00001   0.00044   0.00042   2.07594
    R8        2.67656   0.00024  -0.00010   0.00043   0.00034   2.67690
    R9        2.87587  -0.00023  -0.00021  -0.00081  -0.00102   2.87484
   R10        2.07549   0.00009  -0.00003   0.00027   0.00024   2.07573
   R11        2.65554  -0.00008   0.00000  -0.00015  -0.00016   2.65538
   R12        2.52621   0.00095  -0.00007   0.00140   0.00133   2.52754
   R13        2.08471  -0.00027   0.00001  -0.00078  -0.00077   2.08395
   R14        2.07323  -0.00011   0.00003  -0.00008  -0.00005   2.07318
   R15        2.07269   0.00010  -0.00001   0.00022   0.00021   2.07291
   R16        2.07956  -0.00001   0.00000   0.00000   0.00000   2.07956
   R17        2.53945  -0.00007   0.00000  -0.00016  -0.00016   2.53929
   R18        2.07113   0.00002   0.00001   0.00008   0.00008   2.07121
   R19        2.07149   0.00001  -0.00001   0.00003   0.00002   2.07151
   R20        2.07618   0.00002   0.00000   0.00008   0.00008   2.07626
    A1        2.14682  -0.00022   0.00011  -0.00087  -0.00077   2.14605
    A2        2.05783   0.00007   0.00004   0.00018   0.00020   2.05803
    A3        2.07853   0.00015  -0.00014   0.00072   0.00058   2.07911
    A4        2.11025   0.00008  -0.00004   0.00023   0.00019   2.11044
    A5        2.09049  -0.00003   0.00003  -0.00011  -0.00008   2.09041
    A6        2.08244  -0.00005   0.00001  -0.00011  -0.00010   2.08234
    A7        2.11002   0.00005  -0.00008   0.00035   0.00029   2.11031
    A8        2.09008  -0.00021   0.00012  -0.00126  -0.00115   2.08893
    A9        2.08308   0.00017  -0.00004   0.00091   0.00086   2.08395
   A10        2.06812  -0.00027   0.00022  -0.00130  -0.00114   2.06697
   A11        2.10890  -0.00004  -0.00062  -0.00012  -0.00084   2.10805
   A12        2.10598   0.00031   0.00074   0.00145   0.00210   2.10808
   A13        2.08719  -0.00012  -0.00008  -0.00055  -0.00064   2.08655
   A14        2.10438   0.00022  -0.00013   0.00121   0.00110   2.10548
   A15        2.09161  -0.00010   0.00021  -0.00066  -0.00046   2.09115
   A16        2.17003  -0.00012  -0.00029  -0.00062  -0.00109   2.16895
   A17        2.01952   0.00042   0.00009   0.00361   0.00353   2.02305
   A18        2.09357  -0.00029   0.00075  -0.00296  -0.00238   2.09119
   A19        2.12914   0.00009  -0.00029   0.00071   0.00041   2.12955
   A20        2.12372  -0.00001   0.00014  -0.00030  -0.00017   2.12356
   A21        2.03032  -0.00009   0.00017  -0.00041  -0.00024   2.03008
   A22        1.99698  -0.00004   0.00002  -0.00025  -0.00023   1.99675
   A23        2.21005   0.00000  -0.00007   0.00003  -0.00004   2.21002
   A24        2.07615   0.00004   0.00005   0.00022   0.00027   2.07642
   A25        2.14096   0.00000  -0.00007   0.00003  -0.00003   2.14093
   A26        2.11579  -0.00001   0.00005  -0.00013  -0.00007   2.11572
   A27        2.02643   0.00001   0.00001   0.00009   0.00011   2.02654
   A28        2.11576  -0.00014   0.00004  -0.00067  -0.00063   2.11513
   A29        2.07812   0.00020  -0.00020   0.00132   0.00112   2.07924
   A30        2.08930  -0.00006   0.00016  -0.00064  -0.00049   2.08881
    D1        3.13862   0.00009  -0.00043   0.00456   0.00413  -3.14043
    D2       -0.00018   0.00002   0.00055   0.00048   0.00103   0.00084
    D3        0.00181  -0.00002   0.00046  -0.00258  -0.00212  -0.00031
    D4       -3.13699  -0.00009   0.00144  -0.00666  -0.00523   3.14097
    D5       -3.14000  -0.00006   0.00074  -0.00661  -0.00587   3.13732
    D6        0.00173  -0.00006   0.00072  -0.00654  -0.00582  -0.00409
    D7       -0.00324   0.00005  -0.00016   0.00061   0.00045  -0.00279
    D8        3.13848   0.00006  -0.00017   0.00068   0.00051   3.13899
    D9       -0.00230   0.00003  -0.00054   0.00396   0.00343   0.00113
   D10        3.13895   0.00004  -0.00088   0.00306   0.00218   3.14113
   D11       -3.13930  -0.00007   0.00031  -0.00289  -0.00257   3.14131
   D12        0.00195  -0.00007  -0.00002  -0.00379  -0.00382  -0.00187
   D13       -0.00225  -0.00001   0.00113  -0.00156  -0.00044  -0.00269
   D14       -3.14080   0.00000   0.00055  -0.00095  -0.00042  -3.14122
   D15        3.13656   0.00006   0.00015   0.00250   0.00265   3.13921
   D16       -0.00199   0.00008  -0.00043   0.00312   0.00268   0.00069
   D17        0.00304   0.00003  -0.00258   0.00432   0.00174   0.00478
   D18        3.12373   0.00021   0.00282   0.00602   0.00880   3.13253
   D19       -3.14158   0.00001  -0.00200   0.00371   0.00171  -3.13987
   D20       -0.02089   0.00019   0.00340   0.00541   0.00877  -0.01211
   D21        3.14125   0.00000   0.00203  -0.00287  -0.00082   3.14042
   D22       -0.00351  -0.00002   0.00249  -0.00294  -0.00044  -0.00396
   D23        0.02052  -0.00017  -0.00326  -0.00455  -0.00785   0.01267
   D24       -3.12424  -0.00019  -0.00280  -0.00462  -0.00747  -3.13171
   D25        1.57080  -0.00034   0.00000   0.00000   0.00000   1.57080
   D26       -1.58287  -0.00004   0.00779   0.00259   0.01037  -1.57250
   D27       -1.59215  -0.00017   0.00548   0.00170   0.00719  -1.58496
   D28        1.53736   0.00013   0.01327   0.00429   0.01756   1.55492
   D29        0.00322  -0.00002  -0.00096  -0.00122  -0.00218   0.00104
   D30       -3.13803  -0.00002  -0.00062  -0.00030  -0.00093  -3.13895
   D31       -3.14154  -0.00003  -0.00050  -0.00129  -0.00180   3.13984
   D32        0.00039  -0.00003  -0.00016  -0.00037  -0.00054  -0.00016
   D33       -0.00917   0.00020   0.00482   0.00293   0.00776  -0.00141
   D34        3.13278   0.00029   0.00324   0.00418   0.00743   3.14021
   D35       -3.13820  -0.00012  -0.00322   0.00019  -0.00303  -3.14123
   D36        0.00375  -0.00004  -0.00480   0.00144  -0.00336   0.00038
   D37       -0.00188   0.00007  -0.00018   0.00211   0.00192   0.00004
   D38        3.14009   0.00006  -0.00007   0.00166   0.00159  -3.14150
   D39        3.13984   0.00007  -0.00020   0.00218   0.00198  -3.14136
   D40       -0.00137   0.00006  -0.00008   0.00173   0.00165   0.00028
         Item               Value     Threshold  Converged?
 Maximum Force            0.000954     0.000450     NO 
 RMS     Force            0.000185     0.000300     YES
 Maximum Displacement     0.021242     0.001800     NO 
 RMS     Displacement     0.006547     0.001200     NO 
 Predicted change in Energy=-1.179471D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:18:15 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        0.288081   -1.405597    0.147873
      2          6           0       -0.600846   -0.823382   -0.794823
      3          6           0       -0.674067    0.570318   -0.952473
      4          6           0        0.134911    1.434978   -0.172776
      5          6           0        1.025284    0.860141    0.767127
      6          1           0       -1.240945   -1.468209   -1.410813
      7          1           0       -1.369026    0.998954   -1.687382
      8          1           0        1.661461    1.512860    1.380138
      9          6           0        0.061711    2.943650   -0.354193
     10          6           0       -0.769766    3.744073    0.321766
     11          1           0       -1.472118    3.354977    1.069352
     12          1           0        0.753353    3.373743   -1.097677
     13          1           0       -0.785787    4.828525    0.157524
     14          6           0        0.404480   -2.885946    0.352697
     15          1           0        1.139786   -3.182985    1.115651
     16          6           0       -0.286429   -3.841205   -0.292091
     17          1           0       -1.032493   -3.613952   -1.062180
     18          1           0       -0.129663   -4.903307   -0.070717
     19          6           0        1.098834   -0.534332    0.923751
     20          1           0        1.793237   -0.963305    1.659245
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420507   0.000000
     3  C    2.457790   1.404498   0.000000
     4  C    2.862716   2.455295   1.417748   0.000000
     5  C    2.461811   2.813936   2.434916   1.416552   0.000000
     6  H    2.184340   1.097713   2.164953   3.442995   3.911577
     7  H    3.449062   2.169717   1.098538   2.178526   3.431706
     8  H    3.452831   3.912354   3.432806   2.178982   1.098429
     9  C    4.383977   3.850151   2.555780   1.521302   2.554768
    10  C    5.260073   4.704991   3.421339   2.528820   3.426020
    11  H    5.158535   4.657568   3.532560   2.794963   3.542959
    12  H    4.960843   4.420569   3.149254   2.235334   3.141598
    13  H    6.325943   5.734563   4.401919   3.531705   4.404505
    14  C    1.498978   2.565473   3.848701   4.361098   3.819728
    15  H    2.195701   3.499633   4.653438   4.898510   4.059735
    16  C    2.540830   3.075525   4.477489   5.294325   4.994516
    17  H    2.843410   2.836385   4.201027   5.257906   5.253411
    18  H    3.529344   4.170387   5.570857   6.344626   5.937442
    19  C    1.420708   2.434329   2.807783   2.451469   1.405167
    20  H    2.178385   3.431277   3.906490   3.443560   2.170387
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485919   0.000000
     8  H    5.010005   4.342537   0.000000
     9  C    4.719943   2.757941   2.759396   0.000000
    10  C    5.512869   3.454195   3.465448   1.337517   0.000000
    11  H    5.428423   3.627816   3.648191   2.132675   1.097077
    12  H    5.245930   3.239115   3.229104   1.102777   2.114676
    13  H    6.505053   4.290624   4.298539   2.129052   1.096936
    14  C    2.797743   4.732832   4.688831   5.882293   6.733272
    15  H    3.871867   5.624922   4.732131   6.392053   7.229161
    16  C    2.791728   5.152281   5.937730   6.794064   7.625409
    17  H    2.183852   4.667230   6.285421   6.685856   7.491653
    18  H    3.851065   6.243902   6.817647   7.854407   8.679916
    19  C    3.434659   3.906317   2.171597   3.847742   4.707313
    20  H    4.345853   5.005025   2.495327   4.724024   5.524241
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106298   0.000000
    13  H    1.863820   2.461884   0.000000
    14  C    6.556243   6.434983   7.808193   0.000000
    15  H    7.040534   6.931005   8.295187   1.100457   0.000000
    16  C    7.419192   7.333866   8.695730   1.343735   2.109283
    17  H    7.300867   7.212377   8.533695   2.144006   3.106039
    18  H    8.444003   8.387128   9.756595   2.129397   2.445092
    19  C    4.664516   4.413454   5.735776   2.517602   2.655912
    20  H    5.445922   5.243277   6.515506   2.707815   2.376862
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096036   0.000000
    18  H    1.096195   1.860252   0.000000
    19  C    3.785846   4.239167   4.646086   0.000000
    20  H    4.051546   4.734642   4.713166   1.098710   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.64D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.420168    0.227435    0.000279
      2          6           0        0.795320   -1.044553   -0.096936
      3          6           0       -0.599756   -1.156155   -0.214929
      4          6           0       -1.423420   -0.002422   -0.237026
      5          6           0       -0.805854    1.268960   -0.143116
      6          1           0        1.407761   -1.955384   -0.080286
      7          1           0       -1.061766   -2.150105   -0.288394
      8          1           0       -1.426371    2.175180   -0.159543
      9          6           0       -2.933226   -0.126228   -0.376730
     10          6           0       -3.778488   -0.236259    0.653987
     11          1           0       -3.429344   -0.245946    1.693979
     12          1           0       -3.323886   -0.120026   -1.407973
     13          1           0       -4.861719   -0.321957    0.503875
     14          6           0        2.903879    0.399683    0.126250
     15          1           0        3.236497    1.446889    0.187327
     16          6           0        3.823753   -0.578910    0.168815
     17          1           0        3.560285   -1.641323    0.112628
     18          1           0        4.891858   -0.351035    0.262985
     19          6           0        0.590015    1.380067   -0.026063
     20          1           0        1.052331    2.374004    0.048220
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3137831      0.6843267      0.6111126
 Leave Link  202 at Mon Sep  1 17:18:15 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.4194599050 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=   20 SFac= 1.00D+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 17:18:15 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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:18:15 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 17:18:16 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000650   -0.000108   -0.000012 Ang=   0.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.199149477939    
 Leave Link  401 at Mon Sep  1 17:18:16 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.299493840947    
 DIIS: error= 4.17D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299493840947     IErMin= 1 ErrMin= 4.17D-04
 ErrMax= 4.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.96D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 RMSDP=2.11D-04 MaxDP=3.25D-03              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.299556287922     Delta-E=       -0.000062446975 Rises=F Damp=F
 DIIS: error= 7.53D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299556287922     IErMin= 2 ErrMin= 7.53D-05
 ErrMax= 7.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 1.96D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D+00 0.111D+01
 Coeff:     -0.106D+00 0.111D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.06D-05 MaxDP=4.91D-04 DE=-6.24D-05 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.299557124845     Delta-E=       -0.000000836924 Rises=F Damp=F
 DIIS: error= 6.86D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299557124845     IErMin= 3 ErrMin= 6.86D-05
 ErrMax= 6.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 2.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.618D-01 0.606D+00 0.456D+00
 Coeff:     -0.618D-01 0.606D+00 0.456D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=9.60D-06 MaxDP=2.70D-04 DE=-8.37D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   4  Pass 1  IDiag  1:
 E= -382.299555388353     Delta-E=        0.000001736493 Rises=F Damp=F
 DIIS: error= 1.97D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299555388353     IErMin= 1 ErrMin= 1.97D-05
 ErrMax= 1.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=9.60D-06 MaxDP=2.70D-04 DE= 1.74D-06 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299555358289     Delta-E=        0.000000030064 Rises=F Damp=F
 DIIS: error= 3.89D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.299555388353     IErMin= 1 ErrMin= 1.97D-05
 ErrMax= 3.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.648D+00 0.352D+00
 Coeff:      0.648D+00 0.352D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.90D-06 MaxDP=1.21D-04 DE= 3.01D-08 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299555404276     Delta-E=       -0.000000045987 Rises=F Damp=F
 DIIS: error= 1.92D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299555404276     IErMin= 3 ErrMin= 1.92D-06
 ErrMax= 1.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D+00 0.803D-01 0.810D+00
 Coeff:      0.109D+00 0.803D-01 0.810D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.87D-07 MaxDP=7.54D-06 DE=-4.60D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299555404280     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 2.44D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299555404280     IErMin= 3 ErrMin= 1.92D-06
 ErrMax= 2.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-01 0.174D-02 0.535D+00 0.484D+00
 Coeff:     -0.209D-01 0.174D-02 0.535D+00 0.484D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.68D-07 MaxDP=4.58D-06 DE=-4.43D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299555404456     Delta-E=       -0.000000000175 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299555404456     IErMin= 5 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 1.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-01-0.213D-02 0.189D+00 0.194D+00 0.632D+00
 Coeff:     -0.123D-01-0.213D-02 0.189D+00 0.194D+00 0.632D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.81D-08 MaxDP=8.40D-07 DE=-1.75D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.299555404457     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299555404457     IErMin= 6 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-13 BMatP= 1.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-02-0.158D-02 0.361D-01 0.465D-01 0.406D+00 0.517D+00
 Coeff:     -0.421D-02-0.158D-02 0.361D-01 0.465D-01 0.406D+00 0.517D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=5.39D-07 DE=-1.02D-12 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.299555404457     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.299555404457     IErMin= 7 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 5.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.675D-03-0.521D-03-0.169D-02 0.151D-02 0.114D+00 0.238D+00
 Coeff-Com:  0.649D+00
 Coeff:     -0.675D-03-0.521D-03-0.169D-02 0.151D-02 0.114D+00 0.238D+00
 Coeff:      0.649D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.66D-09 MaxDP=1.25D-07 DE= 0.00D+00 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299555404     A.U. after   10 cycles
            NFock= 10  Conv=0.47D-08     -V/T= 2.0172
 KE= 3.758529990390D+02 PE=-1.775519730330D+03 EE= 5.719477159812D+02
 Leave Link  502 at Mon Sep  1 17:18:27 2014, MaxMem=   131072000 cpu:        10.8
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:18:27 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 17:18:27 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:18:30 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.47534236D-02 5.11055543D-03-1.44408472D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000239822   -0.000018101    0.000030858
      2        6          -0.000041980    0.000062957   -0.000038291
      3        6          -0.000089720    0.000054050    0.000047156
      4        6           0.000135084    0.000071582   -0.000015886
      5        6          -0.000093263    0.000084246   -0.000150144
      6        1           0.000015744    0.000012439    0.000053877
      7        1           0.000029121   -0.000024365    0.000020782
      8        1           0.000027930    0.000007222   -0.000018149
      9        6           0.000124186   -0.000091692    0.000015299
     10        6          -0.000168589   -0.000079226    0.000079510
     11        1           0.000042135    0.000067302   -0.000042834
     12        1           0.000021873    0.000054733   -0.000004475
     13        1          -0.000019250    0.000012366   -0.000016458
     14        6          -0.000019031    0.000018235   -0.000004468
     15        1          -0.000022328   -0.000007293    0.000010310
     16        6          -0.000035465   -0.000053180   -0.000030502
     17        1           0.000005561   -0.000012629    0.000028508
     18        1           0.000005188   -0.000002517   -0.000011337
     19        6          -0.000155269   -0.000191531    0.000069841
     20        1          -0.000001748    0.000035402   -0.000023596
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000239822 RMS     0.000070715
 Leave Link  716 at Mon Sep  1 17:18:30 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000145119 RMS     0.000044525
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point    10 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41875D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4
 DE= -1.22D-05 DEPred=-1.18D-05 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 3.34D-02 DXNew= 3.1715D+00 1.0033D-01
 Trust test= 1.03D+00 RLast= 3.34D-02 DXMaxT set to 1.89D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00239   0.00998   0.01720   0.01810   0.01953
     Eigenvalues ---    0.01982   0.02075   0.02130   0.02356   0.02377
     Eigenvalues ---    0.02632   0.02754   0.02952   0.03546   0.04181
     Eigenvalues ---    0.04318   0.12993   0.14105   0.14182   0.15526
     Eigenvalues ---    0.15861   0.15994   0.16014   0.16027   0.16087
     Eigenvalues ---    0.16264   0.18049   0.19041   0.22005   0.22450
     Eigenvalues ---    0.23123   0.24066   0.25028   0.32323   0.32967
     Eigenvalues ---    0.33647   0.33669   0.33868   0.34026   0.34079
     Eigenvalues ---    0.34104   0.34239   0.34469   0.34610   0.35466
     Eigenvalues ---    0.35961   0.40447   0.40765   0.43446   0.47631
     Eigenvalues ---    0.50314   0.56845   0.674711000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-3.51804017D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  8.46D-04 SmlDif=  1.00D-05
 RMS Error=  0.1124023967D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.01430   -0.00843   -0.00587
 Iteration  1 RMS(Cart)=  0.00130869 RMS(Int)=  0.00000437
 Iteration  2 RMS(Cart)=  0.00000125 RMS(Int)=  0.00000428
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000428
 Iteration  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000022
 ITry= 1 IFail=0 DXMaxC= 4.59D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68437   0.00006   0.00001   0.00021   0.00022   2.68459
    R2        2.83266   0.00005   0.00000   0.00016   0.00015   2.83281
    R3        2.68475  -0.00010   0.00000  -0.00025  -0.00025   2.68450
    R4        2.65412   0.00002  -0.00001  -0.00007  -0.00008   2.65404
    R5        2.07438  -0.00005   0.00000  -0.00013  -0.00013   2.07425
    R6        2.67916  -0.00003   0.00002   0.00008   0.00010   2.67926
    R7        2.07594  -0.00004   0.00000  -0.00011  -0.00011   2.07583
    R8        2.67690  -0.00010  -0.00001  -0.00030  -0.00030   2.67659
    R9        2.87484  -0.00004  -0.00004  -0.00014  -0.00018   2.87467
   R10        2.07573   0.00001   0.00000   0.00006   0.00006   2.07579
   R11        2.65538   0.00015   0.00000   0.00033   0.00033   2.65571
   R12        2.52754   0.00010   0.00001   0.00026   0.00027   2.52781
   R13        2.08395   0.00004  -0.00001   0.00010   0.00009   2.08404
   R14        2.07318  -0.00008   0.00000  -0.00023  -0.00023   2.07294
   R15        2.07291   0.00001   0.00000   0.00003   0.00003   2.07294
   R16        2.07956  -0.00001   0.00000  -0.00002  -0.00002   2.07954
   R17        2.53929   0.00007   0.00000   0.00012   0.00012   2.53941
   R18        2.07121  -0.00003   0.00000  -0.00008  -0.00008   2.07113
   R19        2.07151   0.00000   0.00000   0.00001   0.00001   2.07151
   R20        2.07626  -0.00003   0.00000  -0.00010  -0.00010   2.07616
    A1        2.14605  -0.00001   0.00000  -0.00004  -0.00004   2.14600
    A2        2.05803  -0.00008   0.00001  -0.00034  -0.00033   2.05770
    A3        2.07911   0.00009  -0.00001   0.00038   0.00037   2.07948
    A4        2.11044   0.00006   0.00000   0.00024   0.00024   2.11068
    A5        2.09041  -0.00005   0.00000  -0.00026  -0.00026   2.09015
    A6        2.08234  -0.00001   0.00000   0.00001   0.00001   2.08235
    A7        2.11031   0.00001   0.00000   0.00009   0.00009   2.11039
    A8        2.08893  -0.00001   0.00000  -0.00010  -0.00010   2.08883
    A9        2.08395   0.00000   0.00001   0.00001   0.00002   2.08396
   A10        2.06697  -0.00006   0.00001  -0.00034  -0.00034   2.06663
   A11        2.10805  -0.00004  -0.00008  -0.00030  -0.00039   2.10766
   A12        2.10808   0.00009   0.00011   0.00065   0.00075   2.10882
   A13        2.08655  -0.00004  -0.00002  -0.00013  -0.00015   2.08640
   A14        2.10548   0.00006   0.00000   0.00031   0.00031   2.10579
   A15        2.09115  -0.00003   0.00002  -0.00018  -0.00017   2.09098
   A16        2.16895  -0.00009  -0.00005  -0.00031  -0.00038   2.16857
   A17        2.02305   0.00009   0.00006   0.00058   0.00062   2.02366
   A18        2.09119   0.00000   0.00005  -0.00026  -0.00024   2.09095
   A19        2.12955   0.00005  -0.00003   0.00035   0.00033   2.12987
   A20        2.12356  -0.00002   0.00001  -0.00012  -0.00011   2.12345
   A21        2.03008  -0.00003   0.00002  -0.00024  -0.00022   2.02986
   A22        1.99675  -0.00002   0.00000  -0.00007  -0.00007   1.99668
   A23        2.21002   0.00005  -0.00001   0.00023   0.00022   2.21024
   A24        2.07642  -0.00004   0.00001  -0.00017  -0.00016   2.07626
   A25        2.14093   0.00001  -0.00001   0.00005   0.00004   2.14097
   A26        2.11572   0.00000   0.00000   0.00001   0.00001   2.11573
   A27        2.02654  -0.00001   0.00000  -0.00005  -0.00005   2.02649
   A28        2.11513   0.00000   0.00000   0.00003   0.00003   2.11516
   A29        2.07924   0.00003  -0.00001   0.00022   0.00022   2.07945
   A30        2.08881  -0.00003   0.00001  -0.00025  -0.00024   2.08857
    D1       -3.14043  -0.00002   0.00001  -0.00099  -0.00097  -3.14141
    D2        0.00084   0.00000   0.00007  -0.00026  -0.00019   0.00065
    D3       -0.00031   0.00002   0.00002   0.00061   0.00063   0.00032
    D4        3.14097   0.00003   0.00008   0.00134   0.00142  -3.14080
    D5        3.13732   0.00002   0.00000   0.00229   0.00228   3.13960
    D6       -0.00409   0.00002   0.00000   0.00213   0.00212  -0.00197
    D7       -0.00279  -0.00001  -0.00001   0.00067   0.00066  -0.00213
    D8        3.13899  -0.00002  -0.00001   0.00051   0.00050   3.13948
    D9        0.00113  -0.00004  -0.00001  -0.00157  -0.00157  -0.00045
   D10        3.14113  -0.00001  -0.00006   0.00000  -0.00006   3.14107
   D11        3.14131   0.00000   0.00000  -0.00003  -0.00003   3.14128
   D12       -0.00187   0.00003  -0.00006   0.00154   0.00148  -0.00039
   D13       -0.00269   0.00001   0.00012   0.00021   0.00032  -0.00237
   D14       -3.14122   0.00001   0.00005   0.00022   0.00027  -3.14095
   D15        3.13921  -0.00001   0.00005  -0.00051  -0.00046   3.13876
   D16        0.00069  -0.00001  -0.00001  -0.00050  -0.00051   0.00018
   D17        0.00478  -0.00002  -0.00026  -0.00011  -0.00036   0.00442
   D18        3.13253   0.00003   0.00043   0.00056   0.00099   3.13353
   D19       -3.13987  -0.00002  -0.00019  -0.00012  -0.00031  -3.14018
   D20       -0.01211   0.00003   0.00050   0.00055   0.00104  -0.01107
   D21        3.14042   0.00000   0.00021  -0.00059  -0.00037   3.14005
   D22       -0.00396   0.00000   0.00026  -0.00084  -0.00057  -0.00453
   D23        0.01267  -0.00004  -0.00047  -0.00125  -0.00172   0.01095
   D24       -3.13171  -0.00005  -0.00041  -0.00150  -0.00192  -3.13363
   D25        1.57080  -0.00010   0.00000   0.00000   0.00000   1.57080
   D26       -1.57250  -0.00005   0.00100  -0.00053   0.00046  -1.57204
   D27       -1.58496  -0.00005   0.00070   0.00068   0.00138  -1.58359
   D28        1.55492  -0.00001   0.00169   0.00015   0.00184   1.55676
   D29        0.00104   0.00003  -0.00014   0.00171   0.00157   0.00261
   D30       -3.13895   0.00000  -0.00008   0.00013   0.00005  -3.13890
   D31        3.13984   0.00002  -0.00008   0.00145   0.00137   3.14121
   D32       -0.00016  -0.00001  -0.00003  -0.00012  -0.00015  -0.00031
   D33       -0.00141   0.00003   0.00064  -0.00021   0.00043  -0.00098
   D34        3.14021   0.00005   0.00046   0.00037   0.00083   3.14104
   D35       -3.14123  -0.00002  -0.00039   0.00034  -0.00005  -3.14128
   D36        0.00038   0.00000  -0.00057   0.00092   0.00035   0.00074
   D37        0.00004  -0.00001   0.00001  -0.00026  -0.00025  -0.00021
   D38       -3.14150  -0.00001   0.00002  -0.00025  -0.00023   3.14145
   D39       -3.14136  -0.00002   0.00001  -0.00042  -0.00042   3.14141
   D40        0.00028  -0.00001   0.00002  -0.00041  -0.00040  -0.00012
         Item               Value     Threshold  Converged?
 Maximum Force            0.000145     0.000450     YES
 RMS     Force            0.000042     0.000300     YES
 Maximum Displacement     0.004594     0.001800     NO 
 RMS     Displacement     0.001309     0.001200     NO 
 Predicted change in Energy=-5.682727D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:18:30 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        0.288627   -1.405634    0.147730
      2          6           0       -0.600172   -0.823043   -0.795030
      3          6           0       -0.673222    0.570609   -0.952809
      4          6           0        0.136100    1.435360   -0.173471
      5          6           0        1.026125    0.860244    0.766347
      6          1           0       -1.240818   -1.467795   -1.410411
      7          1           0       -1.368293    0.999142   -1.687586
      8          1           0        1.662895    1.512843    1.378923
      9          6           0        0.061649    2.943907   -0.354638
     10          6           0       -0.770058    3.743337    0.322497
     11          1           0       -1.471066    3.353686    1.070874
     12          1           0        0.751766    3.375167   -1.098934
     13          1           0       -0.787766    4.827747    0.158046
     14          6           0        0.403681   -2.886071    0.353264
     15          1           0        1.137355   -3.183266    1.117710
     16          6           0       -0.286637   -3.841341   -0.292273
     17          1           0       -1.031395   -3.614131   -1.063577
     18          1           0       -0.130653   -4.903428   -0.070262
     19          6           0        1.098767   -0.534339    0.923973
     20          1           0        1.793114   -0.962993    1.659628
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420624   0.000000
     3  C    2.458023   1.404456   0.000000
     4  C    2.863160   2.455365   1.417803   0.000000
     5  C    2.461868   2.813573   2.434578   1.416391   0.000000
     6  H    2.184231   1.097646   2.164869   3.442998   3.911147
     7  H    3.449162   2.169568   1.098481   2.178538   3.431373
     8  H    3.452819   3.912021   3.432524   2.178769   1.098458
     9  C    4.384335   3.849917   2.555462   1.521209   2.555088
    10  C    5.259587   4.704206   3.420816   2.528609   3.425712
    11  H    5.157504   4.656729   3.532332   2.794880   3.542028
    12  H    4.962331   4.420979   3.149204   2.235705   3.143150
    13  H    6.325643   5.733670   4.401175   3.531532   4.404692
    14  C    1.499058   2.565616   3.848921   4.361631   3.820072
    15  H    2.195717   3.499746   4.653688   4.899119   4.060271
    16  C    2.541101   3.075905   4.477841   5.294940   4.994889
    17  H    2.843797   2.836943   4.201501   5.258583   5.253764
    18  H    3.529572   4.170765   5.571208   6.345238   5.937841
    19  C    1.420576   2.434074   2.807698   2.451699   1.405341
    20  H    2.178359   3.431144   3.906351   3.443551   2.170349
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485730   0.000000
     8  H    5.009604   4.342288   0.000000
     9  C    4.719554   2.757461   2.759921   0.000000
    10  C    5.511849   3.453827   3.465602   1.337661   0.000000
    11  H    5.427382   3.628160   3.647645   2.132891   1.096954
    12  H    5.246112   3.238310   3.230818   1.102825   2.114702
    13  H    6.503780   4.289707   4.299403   2.129132   1.096951
    14  C    2.797576   4.732847   4.689141   5.882751   6.732582
    15  H    3.871684   5.624988   4.732638   6.392745   7.228306
    16  C    2.791847   5.152393   5.938085   6.794466   7.624891
    17  H    2.184241   4.667459   6.285767   6.686194   7.491451
    18  H    3.851239   6.244023   6.818026   7.854840   8.679265
    19  C    3.434290   3.906174   2.171675   3.848202   4.706675
    20  H    4.345654   5.004829   2.495098   4.724310   5.523342
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106366   0.000000
    13  H    1.863601   2.461736   0.000000
    14  C    6.554710   6.436859   7.807730   0.000000
    15  H    7.038310   6.933631   8.294779   1.100445   0.000000
    16  C    7.418184   7.335323   8.695228   1.343799   2.109233
    17  H    7.300662   7.213265   8.533289   2.144051   3.105983
    18  H    8.442680   8.388800   9.756007   2.129463   2.445011
    19  C    4.662871   4.415519   5.735644   2.517836   2.656282
    20  H    5.443825   5.245351   6.515240   2.708383   2.377669
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095992   0.000000
    18  H    1.096198   1.860188   0.000000
    19  C    3.786140   4.239465   4.646387   0.000000
    20  H    4.052180   4.735212   4.713855   1.098658   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.51D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.420244    0.227679   -0.000162
      2          6           0        0.795042   -1.044281   -0.097180
      3          6           0       -0.599984   -1.155900   -0.215250
      4          6           0       -1.423742   -0.002181   -0.238055
      5          6           0       -0.805929    1.268913   -0.144303
      6          1           0        1.407394   -1.955071   -0.079546
      7          1           0       -1.061886   -2.149870   -0.288268
      8          1           0       -1.426311    2.175245   -0.161615
      9          6           0       -2.933498   -0.126787   -0.376570
     10          6           0       -3.777704   -0.235984    0.655287
     11          1           0       -3.427859   -0.243921    1.694929
     12          1           0       -3.325479   -0.122457   -1.407373
     13          1           0       -4.860991   -0.323105    0.506286
     14          6           0        2.903977    0.399493    0.127097
     15          1           0        3.236645    1.446555    0.190112
     16          6           0        3.823915   -0.579162    0.168873
     17          1           0        3.560576   -1.641482    0.111179
     18          1           0        4.891965   -0.351375    0.263907
     19          6           0        0.590005    1.380099   -0.026028
     20          1           0        1.051987    2.374142    0.048129
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3127804      0.6843103      0.6111379
 Leave Link  202 at Mon Sep  1 17:18:31 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.4142647274 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=   20 SFac= 1.00D+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 17:18:31 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:18:31 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:18:31 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000098   -0.000024    0.000002 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:18:31 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.299552692917    
 DIIS: error= 7.51D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299552692917     IErMin= 1 ErrMin= 7.51D-05
 ErrMax= 7.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-07 BMatP= 9.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 RMSDP=4.75D-05 MaxDP=5.77D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.299555843758     Delta-E=       -0.000003150841 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299555843758     IErMin= 2 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 9.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D+00 0.111D+01
 Coeff:     -0.108D+00 0.111D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.48D-06 MaxDP=8.31D-05 DE=-3.15D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.299555891482     Delta-E=       -0.000000047724 Rises=F Damp=F
 DIIS: error= 5.49D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299555891482     IErMin= 3 ErrMin= 5.49D-06
 ErrMax= 5.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.453D-01 0.435D+00 0.610D+00
 Coeff:     -0.453D-01 0.435D+00 0.610D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=3.35D-05 DE=-4.77D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.299555893274     Delta-E=       -0.000000001792 Rises=F Damp=F
 DIIS: error= 3.99D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299555893274     IErMin= 4 ErrMin= 3.99D-06
 ErrMax= 3.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-10 BMatP= 2.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.454D-02 0.267D-01 0.393D+00 0.585D+00
 Coeff:     -0.454D-02 0.267D-01 0.393D+00 0.585D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=7.44D-07 MaxDP=1.51D-05 DE=-1.79D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299555894504     Delta-E=       -0.000000001229 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299555894504     IErMin= 5 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-11 BMatP= 9.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-03-0.678D-02 0.190D+00 0.328D+00 0.489D+00
 Coeff:     -0.280D-03-0.678D-02 0.190D+00 0.328D+00 0.489D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=4.85D-06 DE=-1.23D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299555894576     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 3.27D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299555894576     IErMin= 6 ErrMin= 3.27D-07
 ErrMax= 3.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 5.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.604D-03-0.765D-02 0.261D-01 0.609D-01 0.242D+00 0.678D+00
 Coeff:      0.604D-03-0.765D-02 0.261D-01 0.609D-01 0.242D+00 0.678D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=5.95D-08 MaxDP=1.19D-06 DE=-7.24D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299555894578     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 9.34D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299555894578     IErMin= 7 ErrMin= 9.34D-08
 ErrMax= 9.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-13 BMatP= 4.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D-03-0.357D-02-0.135D-02 0.601D-02 0.890D-01 0.362D+00
 Coeff-Com:  0.548D+00
 Coeff:      0.345D-03-0.357D-02-0.135D-02 0.601D-02 0.890D-01 0.362D+00
 Coeff:      0.548D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=3.12D-07 DE=-1.93D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299555894578     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 2.89D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -382.299555894578     IErMin= 8 ErrMin= 2.89D-08
 ErrMax= 2.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-14 BMatP= 5.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-03-0.133D-02-0.263D-02-0.130D-02 0.284D-01 0.140D+00
 Coeff-Com:  0.286D+00 0.551D+00
 Coeff:      0.140D-03-0.133D-02-0.263D-02-0.130D-02 0.284D-01 0.140D+00
 Coeff:      0.286D+00 0.551D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=5.29D-09 MaxDP=1.08D-07 DE= 1.14D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299555895     A.U. after    8 cycles
            NFock=  8  Conv=0.53D-08     -V/T= 2.0172
 KE= 3.758527069632D+02 PE=-1.775509041890D+03 EE= 5.719425143044D+02
 Leave Link  502 at Mon Sep  1 17:18:42 2014, MaxMem=   131072000 cpu:        10.5
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:18:42 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 17:18:42 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:18:45 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.47574676D-02 4.85008336D-03-1.40422499D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000010878   -0.000001945    0.000060247
      2        6          -0.000009630    0.000019125    0.000004714
      3        6          -0.000060869    0.000001044    0.000038605
      4        6           0.000029456   -0.000035622   -0.000076767
      5        6          -0.000000865    0.000048415   -0.000004942
      6        1           0.000000175   -0.000009804   -0.000009972
      7        1          -0.000005125   -0.000002803   -0.000003532
      8        1          -0.000003928   -0.000013813    0.000006083
      9        6           0.000050134    0.000088860    0.000112533
     10        6          -0.000013417   -0.000086864   -0.000092727
     11        1          -0.000007652   -0.000003972    0.000015975
     12        1           0.000003109    0.000002705    0.000011643
     13        1           0.000004890    0.000005992   -0.000007074
     14        6          -0.000027471    0.000010405   -0.000025593
     15        1           0.000010118   -0.000004911    0.000001598
     16        6           0.000013096    0.000021689    0.000014889
     17        1          -0.000006261    0.000001314   -0.000011095
     18        1           0.000000800    0.000003491    0.000005316
     19        6           0.000005697   -0.000050499   -0.000056816
     20        1           0.000006865    0.000007196    0.000016916
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000112533 RMS     0.000033964
 Leave Link  716 at Mon Sep  1 17:18:45 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000081666 RMS     0.000019019
 Search for a local minimum.
 Step number   5 out of a maximum of  100 on scan point    10 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14464D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -4.90D-07 DEPred=-5.68D-07 R= 8.62D-01
 Trust test= 8.62D-01 RLast= 6.54D-03 DXMaxT set to 1.89D+00
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00240   0.01001   0.01721   0.01822   0.01952
     Eigenvalues ---    0.02065   0.02078   0.02168   0.02362   0.02376
     Eigenvalues ---    0.02717   0.02779   0.03005   0.03522   0.04190
     Eigenvalues ---    0.04308   0.12982   0.13780   0.14144   0.15263
     Eigenvalues ---    0.15862   0.15993   0.16015   0.16039   0.16097
     Eigenvalues ---    0.16295   0.17750   0.19093   0.21899   0.22287
     Eigenvalues ---    0.23099   0.23881   0.25201   0.32012   0.32974
     Eigenvalues ---    0.33601   0.33676   0.33880   0.34038   0.34079
     Eigenvalues ---    0.34104   0.34252   0.34491   0.34718   0.35489
     Eigenvalues ---    0.36435   0.40496   0.40736   0.43359   0.47606
     Eigenvalues ---    0.50035   0.57114   0.699201000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2
 RFO step:  Lambda=-3.37919451D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  8.46D-04 SmlDif=  1.00D-05
 RMS Error=  0.2983293382D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.90301    0.11486   -0.02031    0.00243
 Iteration  1 RMS(Cart)=  0.00020629 RMS(Int)=  0.00000169
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000169
 Iteration  1 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000008
 ITry= 1 IFail=0 DXMaxC= 7.63D-04 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68459   0.00001  -0.00001   0.00005   0.00005   2.68464
    R2        2.83281  -0.00003  -0.00002  -0.00006  -0.00008   2.83273
    R3        2.68450  -0.00003   0.00002  -0.00010  -0.00008   2.68442
    R4        2.65404  -0.00001  -0.00002  -0.00001  -0.00003   2.65401
    R5        2.07425   0.00001   0.00002   0.00000   0.00002   2.07427
    R6        2.67926   0.00001   0.00002   0.00001   0.00003   2.67929
    R7        2.07583   0.00000   0.00002  -0.00002   0.00000   2.07583
    R8        2.67659  -0.00001   0.00004  -0.00007  -0.00003   2.67656
    R9        2.87467   0.00000   0.00001   0.00002   0.00003   2.87470
   R10        2.07579  -0.00001   0.00000  -0.00001  -0.00001   2.07577
   R11        2.65571   0.00001  -0.00003   0.00008   0.00005   2.65576
   R12        2.52781  -0.00008   0.00000  -0.00010  -0.00010   2.52772
   R13        2.08404  -0.00001  -0.00002   0.00001  -0.00001   2.08403
   R14        2.07294   0.00002   0.00002   0.00000   0.00002   2.07296
   R15        2.07294   0.00001   0.00000   0.00002   0.00002   2.07296
   R16        2.07954   0.00001   0.00000   0.00002   0.00002   2.07956
   R17        2.53941  -0.00003  -0.00001  -0.00002  -0.00004   2.53937
   R18        2.07113   0.00001   0.00001   0.00002   0.00002   2.07115
   R19        2.07151   0.00000   0.00000   0.00000   0.00000   2.07151
   R20        2.07616   0.00001   0.00001   0.00002   0.00003   2.07619
    A1        2.14600  -0.00002  -0.00001  -0.00007  -0.00009   2.14592
    A2        2.05770   0.00001   0.00003  -0.00001   0.00002   2.05772
    A3        2.07948   0.00001  -0.00002   0.00008   0.00006   2.07955
    A4        2.11068   0.00000  -0.00002   0.00004   0.00002   2.11070
    A5        2.09015  -0.00001   0.00002  -0.00007  -0.00005   2.09010
    A6        2.08235   0.00000   0.00000   0.00003   0.00002   2.08238
    A7        2.11039  -0.00002   0.00000  -0.00006  -0.00006   2.11033
    A8        2.08883   0.00000  -0.00002   0.00001  -0.00001   2.08882
    A9        2.08396   0.00001   0.00002   0.00005   0.00007   2.08403
   A10        2.06663   0.00001   0.00000   0.00003   0.00003   2.06667
   A11        2.10766   0.00001   0.00005  -0.00002   0.00004   2.10770
   A12        2.10882  -0.00002  -0.00007  -0.00001  -0.00008   2.10874
   A13        2.08640   0.00001   0.00001   0.00006   0.00007   2.08647
   A14        2.10579   0.00000  -0.00001   0.00001   0.00000   2.10580
   A15        2.09098  -0.00001   0.00000  -0.00007  -0.00007   2.09091
   A16        2.16857  -0.00005   0.00003  -0.00027  -0.00023   2.16834
   A17        2.02366   0.00003   0.00000   0.00014   0.00014   2.02381
   A18        2.09095   0.00002  -0.00005   0.00013   0.00009   2.09104
   A19        2.12987   0.00001  -0.00001   0.00004   0.00003   2.12990
   A20        2.12345  -0.00001   0.00000  -0.00003  -0.00003   2.12342
   A21        2.02986   0.00000   0.00001  -0.00001   0.00000   2.02986
   A22        1.99668   0.00000   0.00000   0.00001   0.00001   1.99670
   A23        2.21024  -0.00001  -0.00002   0.00002   0.00000   2.21024
   A24        2.07626   0.00000   0.00002  -0.00003  -0.00001   2.07625
   A25        2.14097   0.00001   0.00000   0.00004   0.00004   2.14101
   A26        2.11573  -0.00001   0.00000  -0.00005  -0.00005   2.11568
   A27        2.02649   0.00000   0.00001   0.00001   0.00001   2.02650
   A28        2.11516  -0.00001  -0.00002  -0.00001  -0.00003   2.11514
   A29        2.07945   0.00002   0.00001   0.00010   0.00011   2.07956
   A30        2.08857  -0.00001   0.00001  -0.00009  -0.00008   2.08849
    D1       -3.14141   0.00000   0.00019  -0.00004   0.00015  -3.14126
    D2        0.00065   0.00000   0.00001  -0.00007  -0.00006   0.00059
    D3        0.00032   0.00000  -0.00012  -0.00003  -0.00015   0.00017
    D4       -3.14080   0.00000  -0.00030  -0.00007  -0.00037  -3.14116
    D5        3.13960   0.00000  -0.00036   0.00002  -0.00034   3.13927
    D6       -0.00197   0.00000  -0.00034   0.00007  -0.00028  -0.00224
    D7       -0.00213   0.00000  -0.00005   0.00002  -0.00003  -0.00216
    D8        3.13948   0.00000  -0.00003   0.00006   0.00003   3.13952
    D9       -0.00045   0.00001   0.00024   0.00014   0.00038  -0.00007
   D10        3.14107  -0.00001   0.00008  -0.00013  -0.00005   3.14102
   D11        3.14128   0.00000  -0.00006   0.00015   0.00009   3.14137
   D12       -0.00039  -0.00001  -0.00021  -0.00013  -0.00034  -0.00073
   D13       -0.00237   0.00000  -0.00009  -0.00006  -0.00015  -0.00252
   D14       -3.14095   0.00000  -0.00006   0.00003  -0.00003  -3.14098
   D15        3.13876   0.00001   0.00009  -0.00002   0.00006   3.13882
   D16        0.00018   0.00001   0.00012   0.00006   0.00018   0.00036
   D17        0.00442  -0.00001   0.00018   0.00004   0.00023   0.00465
   D18        3.13353   0.00002  -0.00007   0.00011   0.00005   3.13357
   D19       -3.14018  -0.00001   0.00015  -0.00004   0.00011  -3.14007
   D20       -0.01107   0.00002  -0.00010   0.00003  -0.00007  -0.01114
   D21        3.14005   0.00001  -0.00007   0.00013   0.00006   3.14010
   D22       -0.00453   0.00001  -0.00006   0.00006   0.00000  -0.00453
   D23        0.01095  -0.00001   0.00017   0.00006   0.00023   0.01118
   D24       -3.13363  -0.00001   0.00018   0.00000   0.00018  -3.13345
   D25        1.57080  -0.00008   0.00000   0.00000   0.00000   1.57080
   D26       -1.57204  -0.00004  -0.00021  -0.00002  -0.00023  -1.57227
   D27       -1.58359  -0.00005  -0.00025   0.00007  -0.00018  -1.58377
   D28        1.55676  -0.00002  -0.00046   0.00005  -0.00041   1.55635
   D29        0.00261  -0.00001  -0.00015  -0.00016  -0.00031   0.00230
   D30       -3.13890   0.00000   0.00001   0.00011   0.00012  -3.13878
   D31        3.14121  -0.00001  -0.00014  -0.00022  -0.00036   3.14084
   D32       -0.00031   0.00000   0.00001   0.00005   0.00007  -0.00024
   D33       -0.00098   0.00002  -0.00012   0.00006  -0.00006  -0.00104
   D34        3.14104   0.00002  -0.00009   0.00007  -0.00002   3.14102
   D35       -3.14128  -0.00002   0.00010   0.00008   0.00017  -3.14111
   D36        0.00074  -0.00002   0.00012   0.00009   0.00021   0.00095
   D37       -0.00021   0.00000   0.00007  -0.00002   0.00005  -0.00016
   D38        3.14145   0.00000   0.00005  -0.00003   0.00002   3.14147
   D39        3.14141   0.00001   0.00008   0.00003   0.00011   3.14152
   D40       -0.00012   0.00000   0.00007   0.00001   0.00008  -0.00004
         Item               Value     Threshold  Converged?
 Maximum Force            0.000082     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.000763     0.001800     YES
 RMS     Displacement     0.000206     0.001200     YES
 Predicted change in Energy=-4.023690D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4206         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4991         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4206         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4045         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0976         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4178         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0985         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4164         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.5212         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.0985         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4053         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3377         -DE/DX =   -0.0001              !
 ! R13   R(9,12)                 1.1028         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.097          -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.097          -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1004         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3438         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0987         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9569         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8975         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1455         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.933          -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7569         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3101         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9165         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.681          -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.4023         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.4094         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              120.7601         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              120.8265         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.5421         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.6531         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.8045         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             124.2498         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             115.9474         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            119.8028         -DE/DX =    0.0                 !
 ! A19   A(9,10,11)            122.0327         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.6648         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.3026         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4015         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6374         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.961          -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6684         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2225         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1091         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1899         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1439         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6662         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)          -179.9893         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.0375         -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)             0.0186         -DE/DX =    0.0                 !
 ! D4    D(19,1,2,6)          -179.9545         -DE/DX =    0.0                 !
 ! D5    D(2,1,14,15)          179.8859         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)           -0.1128         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)          -0.1221         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)         179.8792         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)            -0.0256         -DE/DX =    0.0                 !
 ! D10   D(2,1,19,20)          179.97           -DE/DX =    0.0                 !
 ! D11   D(14,1,19,5)          179.982          -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.0224         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)             -0.1358         -DE/DX =    0.0                 !
 ! D14   D(1,2,3,7)           -179.9631         -DE/DX =    0.0                 !
 ! D15   D(6,2,3,4)            179.8375         -DE/DX =    0.0                 !
 ! D16   D(6,2,3,7)              0.0101         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,5)              0.2533         -DE/DX =    0.0                 !
 ! D18   D(2,3,4,9)            179.5378         -DE/DX =    0.0                 !
 ! D19   D(7,3,4,5)           -179.9189         -DE/DX =    0.0                 !
 ! D20   D(7,3,4,9)             -0.6344         -DE/DX =    0.0                 !
 ! D21   D(3,4,5,8)            179.9116         -DE/DX =    0.0                 !
 ! D22   D(3,4,5,19)            -0.2595         -DE/DX =    0.0                 !
 ! D23   D(9,4,5,8)              0.6276         -DE/DX =    0.0                 !
 ! D24   D(9,4,5,19)          -179.5435         -DE/DX =    0.0                 !
 ! D25   D(3,4,9,10)            90.0001         -DE/DX =   -0.0001              !
 ! D26   D(3,4,9,12)           -90.0712         -DE/DX =    0.0                 !
 ! D27   D(5,4,9,10)           -90.7328         -DE/DX =   -0.0001              !
 ! D28   D(5,4,9,12)            89.196          -DE/DX =    0.0                 !
 ! D29   D(4,5,19,1)             0.1496         -DE/DX =    0.0                 !
 ! D30   D(4,5,19,20)         -179.846          -DE/DX =    0.0                 !
 ! D31   D(8,5,19,1)           179.9781         -DE/DX =    0.0                 !
 ! D32   D(8,5,19,20)           -0.0175         -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)           -0.0561         -DE/DX =    0.0                 !
 ! D34   D(4,9,10,13)          179.9683         -DE/DX =    0.0                 !
 ! D35   D(12,9,10,11)        -179.9823         -DE/DX =    0.0                 !
 ! D36   D(12,9,10,13)           0.0421         -DE/DX =    0.0                 !
 ! D37   D(1,14,16,17)          -0.012          -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         179.9918         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        179.9894         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)         -0.0068         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02992061 RMS(Int)=  0.04691209
 Iteration  2 RMS(Cart)=  0.01372661 RMS(Int)=  0.04415021
 Iteration  3 RMS(Cart)=  0.00616596 RMS(Int)=  0.04315568
 Iteration  4 RMS(Cart)=  0.00278809 RMS(Int)=  0.04276129
 Iteration  5 RMS(Cart)=  0.00126339 RMS(Int)=  0.04259435
 Iteration  6 RMS(Cart)=  0.00057297 RMS(Int)=  0.04252110
 Iteration  7 RMS(Cart)=  0.00025994 RMS(Int)=  0.04248837
 Iteration  8 RMS(Cart)=  0.00011794 RMS(Int)=  0.04247363
 Iteration  9 RMS(Cart)=  0.00005352 RMS(Int)=  0.04246696
 Iteration 10 RMS(Cart)=  0.00002429 RMS(Int)=  0.04246394
 Iteration 11 RMS(Cart)=  0.00001102 RMS(Int)=  0.04246257
 Iteration 12 RMS(Cart)=  0.00000500 RMS(Int)=  0.04246195
 Iteration 13 RMS(Cart)=  0.00000227 RMS(Int)=  0.04246167
 Iteration 14 RMS(Cart)=  0.00000103 RMS(Int)=  0.04246154
 Iteration 15 RMS(Cart)=  0.00000047 RMS(Int)=  0.04246148
 Iteration  1 RMS(Cart)=  0.03033687 RMS(Int)=  0.03031084
 Iteration  2 RMS(Cart)=  0.03060401 RMS(Int)=  0.02824741
 Iteration  3 RMS(Cart)=  0.02774945 RMS(Int)=  0.03208800
 Iteration  4 RMS(Cart)=  0.01534655 RMS(Int)=  0.03597087
 Iteration  5 RMS(Cart)=  0.00843061 RMS(Int)=  0.03846740
 Iteration  6 RMS(Cart)=  0.00461396 RMS(Int)=  0.03991956
 Iteration  7 RMS(Cart)=  0.00251991 RMS(Int)=  0.04073510
 Iteration  8 RMS(Cart)=  0.00137468 RMS(Int)=  0.04118621
 Iteration  9 RMS(Cart)=  0.00074945 RMS(Int)=  0.04143392
 Iteration 10 RMS(Cart)=  0.00040845 RMS(Int)=  0.04156944
 Iteration 11 RMS(Cart)=  0.00022256 RMS(Int)=  0.04164344
 Iteration 12 RMS(Cart)=  0.00012126 RMS(Int)=  0.04168380
 Iteration 13 RMS(Cart)=  0.00006606 RMS(Int)=  0.04170580
 Iteration 14 RMS(Cart)=  0.00003599 RMS(Int)=  0.04171779
 Iteration 15 RMS(Cart)=  0.00001961 RMS(Int)=  0.04172433
 Iteration 16 RMS(Cart)=  0.00001068 RMS(Int)=  0.04172789
 Iteration 17 RMS(Cart)=  0.00000582 RMS(Int)=  0.04172983
 Iteration 18 RMS(Cart)=  0.00000317 RMS(Int)=  0.04173088
 Iteration 19 RMS(Cart)=  0.00000173 RMS(Int)=  0.04173146
 Iteration 20 RMS(Cart)=  0.00000094 RMS(Int)=  0.04173177
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:18:45 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        0.247443   -1.414071    0.147785
      2          6           0       -0.609942   -0.874273   -0.845941
      3          6           0       -0.736953    0.514424   -1.013729
      4          6           0       -0.049876    1.425944   -0.168716
      5          6           0        0.854039    0.885516    0.780960
      6          1           0       -1.175863   -1.548826   -1.501931
      7          1           0       -1.391127    0.905706   -1.805052
      8          1           0        1.452219    1.565906    1.402301
      9          6           0       -0.089438    2.921838   -0.444020
     10          6           0       -0.576088    3.823147    0.425361
     11          1           0       -1.102263    3.526648    1.344591
     12          1           0        0.544103    3.289520   -1.269215
     13          1           0       -0.470214    4.902494    0.256171
     14          6           0        0.420199   -2.887213    0.365504
     15          1           0        1.127799   -3.148352    1.167021
     16          6           0       -0.192299   -3.875033   -0.309446
     17          1           0       -0.907319   -3.684398   -1.118129
     18          1           0        0.001217   -4.928321   -0.075054
     19          6           0        0.982652   -0.503732    0.950688
     20          1           0        1.671711   -0.896924    1.710853
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.419149   0.000000
     3  C    2.457081   1.404551   0.000000
     4  C    2.873023   2.462378   1.420208   0.000000
     5  C    2.461092   2.808364   2.426907   1.418101   0.000000
     6  H    2.183008   1.098003   2.165175   3.448850   3.906164
     7  H    3.446716   2.167595   1.098743   2.178806   3.424710
     8  H    3.450444   3.906607   3.425682   2.178067   1.098551
     9  C    4.389059   3.852652   2.557243   1.521531   2.556821
    10  C    5.308833   4.866530   3.611718   2.525155   3.286547
    11  H    5.259730   4.940539   3.842996   2.794740   3.334723
    12  H    4.921348   4.341446   3.067171   2.244288   3.174667
    13  H    6.358127   5.882619   4.575910   3.527550   4.262060
    14  C    1.499131   2.565291   3.848691   4.371463   3.820250
    15  H    2.195813   3.499027   4.652837   4.908695   4.061536
    16  C    2.541411   3.076819   4.478839   5.304757   4.994662
    17  H    2.844363   2.838894   4.203573   5.268035   5.252908
    18  H    3.529905   4.171700   5.572205   6.355160   5.938078
    19  C    1.419120   2.429307   2.802253   2.458217   1.405475
    20  H    2.176962   3.426901   3.900887   3.448530   2.170341
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.482528   0.000000
     8  H    5.004292   4.336772   0.000000
     9  C    4.720841   2.758911   2.761188   0.000000
    10  C    5.738666   3.761714   3.188037   1.343507   0.000000
    11  H    5.819669   4.107680   3.220748   2.142601   1.099888
    12  H    5.140237   3.116859   3.306436   1.103408   2.100280
    13  H    6.723719   4.590320   4.017733   2.135007   1.097645
    14  C    2.797501   4.730587   4.687247   5.887286   6.784181
    15  H    3.871517   5.622596   4.731261   6.397212   7.214921
    16  C    2.792966   5.150679   5.936189   6.798982   7.742688
    17  H    2.186341   4.666368   6.283764   6.690719   7.671722
    18  H    3.852593   6.242385   6.816375   7.859348   8.784753
    19  C    3.430270   3.900698   2.169758   3.850860   4.628987
    20  H    4.342308   4.999204   2.491769   4.725259   5.383694
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.098182   0.000000
    13  H    1.864697   2.440763   0.000000
    14  C    6.664392   6.390594   7.841194   0.000000
    15  H    7.039910   6.908121   8.258293   1.100599   0.000000
    16  C    7.638636   7.265967   8.800122   1.344062   2.109663
    17  H    7.622479   7.124956   8.707151   2.144523   3.106600
    18  H    8.644048   8.321878   9.847683   2.129732   2.445450
    19  C    4.554778   4.416906   5.640962   2.517891   2.657420
    20  H    5.234221   5.261047   6.351156   2.708782   2.379185
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096159   0.000000
    18  H    1.096267   1.860319   0.000000
    19  C    3.786043   4.238943   4.646757   0.000000
    20  H    4.052812   4.735457   4.715101   1.098751   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.64D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.423114    0.233740   -0.005541
      2          6           0        0.852595   -1.065651   -0.014102
      3          6           0       -0.538400   -1.243411   -0.093473
      4          6           0       -1.423962   -0.133476   -0.122013
      5          6           0       -0.849734    1.161983   -0.177302
      6          1           0        1.505323   -1.947408    0.031312
      7          1           0       -0.952689   -2.260703   -0.120246
      8          1           0       -1.506096    2.038009   -0.269930
      9          6           0       -2.915857   -0.335058   -0.342630
     10          6           0       -3.853746    0.040238    0.543107
     11          1           0       -3.598417    0.400470    1.550476
     12          1           0       -3.237889   -0.552650   -1.375325
     13          1           0       -4.923497    0.003614    0.299972
     14          6           0        2.900152    0.477164    0.075064
     15          1           0        3.187182    1.539583    0.061045
     16          6           0        3.863474   -0.456317    0.159482
     17          1           0        3.646549   -1.530636    0.178074
     18          1           0        4.922155   -0.177005    0.214085
     19          6           0        0.541869    1.342245   -0.097884
     20          1           0        0.960349    2.357988   -0.117710
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.5053567      0.6769585      0.6035690
 Leave Link  202 at Mon Sep  1 17:18:45 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.0096500118 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=   20 SFac= 1.00D+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 17:18:45 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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:18:46 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:18:46 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998497    0.054482    0.001677   -0.005658 Ang=   6.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.196339156758    
 Leave Link  401 at Mon Sep  1 17:18:46 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.224824678351    
 DIIS: error= 2.24D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.224824678351     IErMin= 1 ErrMin= 2.24D-02
 ErrMax= 2.24D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-02 BMatP= 2.25D-02
 IDIUse=3 WtCom= 7.76D-01 WtEn= 2.24D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.47D-03 MaxDP=1.30D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.243242413570     Delta-E=       -0.018417735219 Rises=F Damp=F
 DIIS: error= 1.82D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.243242413570     IErMin= 2 ErrMin= 1.82D-02
 ErrMax= 1.82D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-02 BMatP= 2.25D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.000D+00 0.100D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=7.83D-03 MaxDP=9.56D-02 DE=-1.84D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.271313161082     Delta-E=       -0.028070747512 Rises=F Damp=F
 DIIS: error= 1.23D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.271313161082     IErMin= 3 ErrMin= 1.23D-02
 ErrMax= 1.23D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 2.25D-02
 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01
 Coeff-Com:  0.914D-01 0.369D+00 0.539D+00
 Coeff-En:   0.000D+00 0.256D+00 0.744D+00
 Coeff:      0.801D-01 0.355D+00 0.565D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.00D-03 MaxDP=6.82D-02 DE=-2.81D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.290922128211     Delta-E=       -0.019608967129 Rises=F Damp=F
 DIIS: error= 1.02D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.290922128211     IErMin= 4 ErrMin= 1.02D-02
 ErrMax= 1.02D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-03 BMatP= 1.94D-02
 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01
 Coeff-Com:  0.782D-02 0.190D+00 0.373D+00 0.430D+00
 Coeff-En:   0.000D+00 0.000D+00 0.127D+00 0.873D+00
 Coeff:      0.702D-02 0.170D+00 0.348D+00 0.475D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.70D-03 MaxDP=4.00D-02 DE=-1.96D-02 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.296387530235     Delta-E=       -0.005465402024 Rises=F Damp=F
 DIIS: error= 2.89D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.296387530235     IErMin= 5 ErrMin= 2.89D-03
 ErrMax= 2.89D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 4.61D-03
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02
 Coeff-Com: -0.199D-02 0.175D-01 0.522D-01 0.230D+00 0.702D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.418D-01 0.958D+00
 Coeff:     -0.193D-02 0.170D-01 0.507D-01 0.225D+00 0.710D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=4.05D-04 MaxDP=1.06D-02 DE=-5.47D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.296744621968     Delta-E=       -0.000357091733 Rises=F Damp=F
 DIIS: error= 5.95D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.296744621968     IErMin= 6 ErrMin= 5.95D-04
 ErrMax= 5.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 3.01D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.95D-03
 Coeff-Com: -0.131D-02-0.195D-03 0.981D-02 0.109D+00 0.422D+00 0.460D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.130D-02-0.194D-03 0.975D-02 0.109D+00 0.420D+00 0.463D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.98D-03 DE=-3.57D-04 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.296772559841     Delta-E=       -0.000027937873 Rises=F Damp=F
 DIIS: error= 1.16D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.296772559841     IErMin= 7 ErrMin= 1.16D-04
 ErrMax= 1.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-07 BMatP= 2.32D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03
 Coeff-Com: -0.777D-03-0.439D-03 0.491D-02 0.618D-01 0.241D+00 0.281D+00
 Coeff-Com:  0.413D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.776D-03-0.438D-03 0.490D-02 0.617D-01 0.241D+00 0.281D+00
 Coeff:      0.413D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=4.46D-04 DE=-2.79D-05 OVMax= 0.00D+00

 Cycle   8  Pass 0  IDiag  1:
 E= -382.296773328250     Delta-E=       -0.000000768409 Rises=F Damp=F
 DIIS: error= 2.18D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.296773328250     IErMin= 8 ErrMin= 2.18D-05
 ErrMax= 2.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 6.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-03-0.133D-03 0.599D-03 0.968D-02 0.375D-01 0.491D-01
 Coeff-Com:  0.179D+00 0.724D+00
 Coeff:     -0.140D-03-0.133D-03 0.599D-03 0.968D-02 0.375D-01 0.491D-01
 Coeff:      0.179D+00 0.724D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=9.61D-05 DE=-7.68D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -382.296822326583     Delta-E=       -0.000048998333 Rises=F Damp=F
 DIIS: error= 8.70D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.296822326583     IErMin= 1 ErrMin= 8.70D-06
 ErrMax= 8.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-09 BMatP= 3.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=3.94D-06 MaxDP=9.61D-05 DE=-4.90D-05 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.296822328520     Delta-E=       -0.000000001937 Rises=F Damp=F
 DIIS: error= 7.36D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.296822328520     IErMin= 2 ErrMin= 7.36D-06
 ErrMax= 7.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 3.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.472D+00 0.528D+00
 Coeff:      0.472D+00 0.528D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=2.98D-05 DE=-1.94D-09 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.296822332136     Delta-E=       -0.000000003616 Rises=F Damp=F
 DIIS: error= 3.37D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.296822332136     IErMin= 3 ErrMin= 3.37D-06
 ErrMax= 3.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-10 BMatP= 3.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D+00 0.292D+00 0.585D+00
 Coeff:      0.122D+00 0.292D+00 0.585D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=5.91D-07 MaxDP=1.28D-05 DE=-3.62D-09 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.296822332666     Delta-E=       -0.000000000530 Rises=F Damp=F
 DIIS: error= 8.50D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.296822332666     IErMin= 4 ErrMin= 8.50D-07
 ErrMax= 8.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-11 BMatP= 4.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.768D-02 0.855D-01 0.341D+00 0.581D+00
 Coeff:     -0.768D-02 0.855D-01 0.341D+00 0.581D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=4.21D-06 DE=-5.30D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.296822332758     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 3.26D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.296822332758     IErMin= 5 ErrMin= 3.26D-07
 ErrMax= 3.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-12 BMatP= 7.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.930D-02 0.396D-01 0.181D+00 0.350D+00 0.438D+00
 Coeff:     -0.930D-02 0.396D-01 0.181D+00 0.350D+00 0.438D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=5.36D-08 MaxDP=1.02D-06 DE=-9.19D-11 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.296822332764     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 3.44D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.296822332764     IErMin= 6 ErrMin= 3.44D-08
 ErrMax= 3.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-14 BMatP= 5.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-02 0.117D-01 0.564D-01 0.114D+00 0.176D+00 0.645D+00
 Coeff:     -0.320D-02 0.117D-01 0.564D-01 0.114D+00 0.176D+00 0.645D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=9.68D-09 MaxDP=1.64D-07 DE=-6.48D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.296822333     A.U. after   14 cycles
            NFock= 14  Conv=0.97D-08     -V/T= 2.0172
 KE= 3.758493598175D+02 PE=-1.774708745276D+03 EE= 5.715529131139D+02
 Leave Link  502 at Mon Sep  1 17:18:58 2014, MaxMem=   131072000 cpu:        12.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:18:59 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 17:18:59 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:19:02 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-3.47030678D-02 4.49554420D-02-4.78815561D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000261602   -0.000931531    0.000305433
      2        6          -0.001308492    0.000932208   -0.001309369
      3        6          -0.003748124    0.000573054    0.001882504
      4        6           0.007552946   -0.004285892   -0.016128319
      5        6          -0.003873429    0.002645279    0.005334156
      6        1           0.000251395    0.000215613    0.000009131
      7        1          -0.000454503   -0.000175799    0.000327870
      8        1          -0.000408706    0.000107706    0.000461929
      9        6           0.011464328    0.006682327    0.020548356
     10        6          -0.002019139   -0.003142628   -0.002038532
     11        1          -0.000219917    0.000284452   -0.002647180
     12        1          -0.007296721   -0.003508698   -0.006567045
     13        1          -0.000769803   -0.000443584   -0.000529143
     14        6          -0.000034288   -0.000097227   -0.000044942
     15        1          -0.000068023   -0.000013423   -0.000064863
     16        6           0.000025306    0.000265452    0.000092933
     17        1           0.000047005    0.000030667    0.000119557
     18        1           0.000018535    0.000035299   -0.000004869
     19        6           0.000385469    0.000565030    0.000451540
     20        1           0.000194559    0.000261695   -0.000199147
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020548356 RMS     0.004367182
 Leave Link  716 at Mon Sep  1 17:19:02 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007502508 RMS     0.001719101
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point    11 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15491D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00240   0.01023   0.01722   0.01831   0.01953
     Eigenvalues ---    0.02067   0.02078   0.02168   0.02368   0.02456
     Eigenvalues ---    0.02718   0.02783   0.03006   0.03523   0.04190
     Eigenvalues ---    0.04298   0.12899   0.13576   0.14109   0.15237
     Eigenvalues ---    0.15858   0.15993   0.16015   0.16038   0.16096
     Eigenvalues ---    0.16289   0.17649   0.18959   0.21858   0.22263
     Eigenvalues ---    0.23029   0.23851   0.25135   0.31999   0.32978
     Eigenvalues ---    0.33604   0.33676   0.33880   0.34038   0.34079
     Eigenvalues ---    0.34104   0.34251   0.34490   0.34723   0.35484
     Eigenvalues ---    0.36432   0.40468   0.40701   0.43355   0.47596
     Eigenvalues ---    0.50026   0.57113   0.699141000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.29580423D-03 EMin= 2.39978587D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.06289415 RMS(Int)=  0.01910705
 Iteration  2 RMS(Cart)=  0.02916108 RMS(Int)=  0.00208226
 Iteration  3 RMS(Cart)=  0.00100058 RMS(Int)=  0.00183681
 Iteration  4 RMS(Cart)=  0.00000210 RMS(Int)=  0.00183681
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00183681
 Iteration  1 RMS(Cart)=  0.00024808 RMS(Int)=  0.00012353
 Iteration  2 RMS(Cart)=  0.00013647 RMS(Int)=  0.00013797
 Iteration  3 RMS(Cart)=  0.00007508 RMS(Int)=  0.00015600
 Iteration  4 RMS(Cart)=  0.00004130 RMS(Int)=  0.00016800
 Iteration  5 RMS(Cart)=  0.00002272 RMS(Int)=  0.00017510
 Iteration  6 RMS(Cart)=  0.00001250 RMS(Int)=  0.00017913
 Iteration  7 RMS(Cart)=  0.00000688 RMS(Int)=  0.00018139
 Iteration  8 RMS(Cart)=  0.00000378 RMS(Int)=  0.00018264
 Iteration  9 RMS(Cart)=  0.00000208 RMS(Int)=  0.00018333
 Iteration 10 RMS(Cart)=  0.00000115 RMS(Int)=  0.00018371
 Iteration 11 RMS(Cart)=  0.00000063 RMS(Int)=  0.00018392
 ITry= 1 IFail=0 DXMaxC= 4.80D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68180   0.00178   0.00000   0.00587   0.00557   2.68737
    R2        2.83295  -0.00020   0.00000  -0.00110  -0.00110   2.83184
    R3        2.68175   0.00140   0.00000   0.00066   0.00035   2.68210
    R4        2.65422  -0.00093   0.00000  -0.00270  -0.00268   2.65154
    R5        2.07493  -0.00027   0.00000  -0.00060  -0.00060   2.07433
    R6        2.68381  -0.00029   0.00000  -0.00160  -0.00129   2.68252
    R7        2.07632  -0.00003   0.00000  -0.00065  -0.00065   2.07568
    R8        2.67982  -0.00075   0.00000  -0.00523  -0.00493   2.67489
    R9        2.87528  -0.00174   0.00000  -0.00285  -0.00285   2.87243
   R10        2.07596   0.00011   0.00000  -0.00023  -0.00023   2.07573
   R11        2.65596  -0.00042   0.00000   0.00221   0.00220   2.65816
   R12        2.53886  -0.00450   0.00000  -0.01203  -0.01203   2.52683
   R13        2.08514  -0.00045   0.00000  -0.00158  -0.00158   2.08356
   R14        2.07849  -0.00218   0.00000  -0.00683  -0.00683   2.07166
   R15        2.07425  -0.00043   0.00000  -0.00108  -0.00108   2.07317
   R16        2.07983  -0.00009   0.00000  -0.00005  -0.00005   2.07978
   R17        2.53991  -0.00039   0.00000  -0.00076  -0.00076   2.53915
   R18        2.07144  -0.00011   0.00000  -0.00025  -0.00025   2.07119
   R19        2.07164  -0.00003   0.00000  -0.00014  -0.00014   2.07151
   R20        2.07634  -0.00011   0.00000  -0.00014  -0.00014   2.07620
    A1        2.14729  -0.00023   0.00000  -0.00341  -0.00318   2.14411
    A2        2.05462   0.00049   0.00000   0.00327   0.00276   2.05738
    A3        2.08116  -0.00025   0.00000   0.00031   0.00054   2.08169
    A4        2.11105  -0.00044   0.00000   0.00065   0.00051   2.11156
    A5        2.08984   0.00030   0.00000  -0.00132  -0.00126   2.08858
    A6        2.08224   0.00015   0.00000   0.00073   0.00079   2.08303
    A7        2.11736  -0.00107   0.00000  -0.00762  -0.00714   2.11022
    A8        2.08515   0.00035   0.00000   0.00195   0.00169   2.08685
    A9        2.08058   0.00073   0.00000   0.00578   0.00552   2.08610
   A10        2.05131   0.00274   0.00000   0.01665   0.01401   2.06532
   A11        2.10688   0.00036   0.00000   0.00046  -0.00345   2.10342
   A12        2.10879  -0.00245   0.00000   0.00890   0.00502   2.11381
   A13        2.08268   0.00063   0.00000   0.00273   0.00249   2.08517
   A14        2.11285  -0.00133   0.00000  -0.00593  -0.00550   2.10735
   A15        2.08756   0.00071   0.00000   0.00333   0.00309   2.09065
   A16        2.15543   0.00258   0.00000   0.01503   0.00595   2.16137
   A17        2.03532  -0.00373   0.00000   0.00266  -0.00649   2.02883
   A18        2.05824   0.00305   0.00000   0.04334   0.03432   2.09256
   A19        2.13323  -0.00035   0.00000  -0.00167  -0.00168   2.13155
   A20        2.12351   0.00001   0.00000  -0.00076  -0.00077   2.12273
   A21        2.02644   0.00034   0.00000   0.00243   0.00242   2.02886
   A22        1.99655   0.00012   0.00000   0.00031   0.00031   1.99686
   A23        2.21026  -0.00017   0.00000   0.00009   0.00009   2.21035
   A24        2.07637   0.00005   0.00000  -0.00040  -0.00040   2.07598
   A25        2.14113  -0.00006   0.00000   0.00026   0.00026   2.14139
   A26        2.11569   0.00001   0.00000  -0.00054  -0.00054   2.11515
   A27        2.02637   0.00005   0.00000   0.00028   0.00028   2.02665
   A28        2.11571  -0.00022   0.00000  -0.00104  -0.00125   2.11446
   A29        2.07919   0.00037   0.00000   0.00307   0.00314   2.08233
   A30        2.08824  -0.00015   0.00000  -0.00192  -0.00184   2.08639
    D1       -3.13952   0.00001   0.00000   0.00339   0.00343  -3.13609
    D2       -0.00914   0.00016   0.00000   0.00944   0.00937   0.00022
    D3       -0.01444   0.00044   0.00000   0.01543   0.01540   0.00096
    D4        3.11594   0.00060   0.00000   0.02147   0.02133   3.13727
    D5        3.13097   0.00019   0.00000   0.00398   0.00393   3.13489
    D6       -0.01054   0.00016   0.00000   0.00400   0.00395  -0.00659
    D7        0.00612  -0.00026   0.00000  -0.00826  -0.00821  -0.00210
    D8       -3.13539  -0.00029   0.00000  -0.00824  -0.00819   3.13960
    D9        0.01441  -0.00033   0.00000  -0.01068  -0.01060   0.00381
   D10       -3.11612  -0.00061   0.00000  -0.02140  -0.02134  -3.13746
   D11        3.14015   0.00009   0.00000   0.00084   0.00089   3.14103
   D12        0.00961  -0.00018   0.00000  -0.00987  -0.00985  -0.00024
   D13       -0.03778   0.00080   0.00000   0.02766   0.02745  -0.01032
   D14        3.11864   0.00063   0.00000   0.01965   0.01944   3.13808
   D15        3.11498   0.00064   0.00000   0.02166   0.02155   3.13653
   D16       -0.01179   0.00047   0.00000   0.01365   0.01354   0.00175
   D17        0.08746  -0.00190   0.00000  -0.07237  -0.07287   0.01459
   D18        3.03815   0.00165   0.00000   0.08021   0.08035   3.11850
   D19       -3.06892  -0.00173   0.00000  -0.06441  -0.06489  -3.13381
   D20       -0.11823   0.00181   0.00000   0.08816   0.08833  -0.02990
   D21        3.06900   0.00181   0.00000   0.06672   0.06742   3.13642
   D22       -0.08729   0.00201   0.00000   0.07688   0.07747  -0.00981
   D23        0.11853  -0.00206   0.00000  -0.08506  -0.08579   0.03274
   D24       -3.03776  -0.00186   0.00000  -0.07490  -0.07573  -3.11349
   D25        2.09439  -0.00488   0.00000   0.00000   0.00001   2.09440
   D26       -1.33154   0.00326   0.00000   0.25481   0.25300  -1.07854
   D27       -1.24441  -0.00064   0.00000   0.15842   0.15848  -1.08593
   D28        1.61285   0.00750   0.00000   0.41323   0.41147   2.02432
   D29        0.03783  -0.00102   0.00000  -0.03722  -0.03712   0.00071
   D30       -3.11487  -0.00074   0.00000  -0.02642  -0.02633  -3.14120
   D31       -3.11849  -0.00082   0.00000  -0.02703  -0.02704   3.13766
   D32        0.01199  -0.00054   0.00000  -0.01623  -0.01625  -0.00426
   D33       -0.14448   0.00229   0.00000   0.12025   0.12209  -0.02239
   D34        2.99758   0.00443   0.00000   0.13010   0.13195   3.12952
   D35       -2.99827  -0.00493   0.00000  -0.13144  -0.13329  -3.13156
   D36        0.14379  -0.00279   0.00000  -0.12159  -0.12344   0.02036
   D37       -0.00016  -0.00002   0.00000   0.00197   0.00197   0.00181
   D38        3.14147   0.00000   0.00000   0.00104   0.00104  -3.14067
   D39        3.14152  -0.00005   0.00000   0.00200   0.00200  -3.13967
   D40       -0.00004  -0.00003   0.00000   0.00107   0.00107   0.00103
         Item               Value     Threshold  Converged?
 Maximum Force            0.007983     0.000450     NO 
 RMS     Force            0.001549     0.000300     NO 
 Maximum Displacement     0.479531     0.001800     NO 
 RMS     Displacement     0.089728     0.001200     NO 
 Predicted change in Energy=-5.061090D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:19:02 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        0.252501   -1.405483    0.149742
      2          6           0       -0.578616   -0.863856   -0.869201
      3          6           0       -0.684398    0.523049   -1.053818
      4          6           0        0.026089    1.425882   -0.220054
      5          6           0        0.859138    0.891872    0.792110
      6          1           0       -1.143119   -1.538598   -1.525690
      7          1           0       -1.330700    0.916083   -1.850248
      8          1           0        1.421298    1.573438    1.444785
      9          6           0       -0.071453    2.925718   -0.446872
     10          6           0       -0.528632    3.788705    0.466468
     11          1           0       -0.888284    3.461615    1.449056
     12          1           0        0.290346    3.296140   -1.420295
     13          1           0       -0.572913    4.866740    0.267855
     14          6           0        0.401770   -2.878804    0.379277
     15          1           0        1.084950   -3.144325    1.200267
     16          6           0       -0.204455   -3.862695   -0.306196
     17          1           0       -0.894341   -3.668388   -1.135397
     18          1           0       -0.030106   -4.916646   -0.060368
     19          6           0        0.969399   -0.498686    0.973274
     20          1           0        1.621525   -0.891761    1.765306
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422097   0.000000
     3  C    2.458775   1.403132   0.000000
     4  C    2.864374   2.455598   1.419528   0.000000
     5  C    2.461398   2.812414   2.434334   1.415491   0.000000
     6  H    2.184617   1.097688   2.164134   3.443817   3.910040
     7  H    3.449081   2.167088   1.098400   2.181354   3.431914
     8  H    3.452128   3.910830   3.432243   2.177171   1.098427
     9  C    4.384084   3.846615   2.552822   1.520022   2.556874
    10  C    5.262136   4.840748   3.605557   2.522293   3.228559
    11  H    5.165099   4.917307   3.865374   2.786793   3.176262
    12  H    4.956986   4.285367   2.962172   2.237918   3.316439
    13  H    6.327404   5.842317   4.541685   3.526523   4.257369
    14  C    1.498547   2.565126   3.847873   4.362414   3.820682
    15  H    2.195483   3.500098   4.654151   4.901560   4.063061
    16  C    2.540587   3.074086   4.474823   5.294301   4.994338
    17  H    2.843865   2.834773   4.197484   5.257055   5.252232
    18  H    3.528779   4.168954   5.568243   6.344787   5.937706
    19  C    1.419305   2.434012   2.808574   2.453126   1.406637
    20  H    2.179032   3.432495   3.907227   3.443623   2.170182
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483140   0.000000
     8  H    5.008466   4.343139   0.000000
     9  C    4.716188   2.755685   2.763211   0.000000
    10  C    5.720703   3.776565   3.109139   1.337142   0.000000
    11  H    5.823760   4.190569   2.983186   2.132825   1.096274
    12  H    5.043870   2.911584   3.529227   1.102572   2.114999
    13  H    6.676099   4.546239   4.025902   2.128348   1.097072
    14  C    2.794949   4.730054   4.690118   5.882086   6.732676
    15  H    3.869560   5.623871   4.736054   6.394979   7.156047
    16  C    2.787415   5.146770   5.938060   6.791173   7.697144
    17  H    2.179501   4.660343   6.284605   6.680826   7.635964
    18  H    3.846710   6.238265   6.818596   7.851992   8.735515
    19  C    3.433507   3.906956   2.172609   3.850549   4.569756
    20  H    4.346529   5.005613   2.493998   4.725785   5.311960
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106401   0.000000
    13  H    1.862545   2.462083   0.000000
    14  C    6.558169   6.432792   7.807425   0.000000
    15  H    6.898840   6.998452   8.233776   1.100573   0.000000
    16  C    7.562675   7.261884   8.756046   1.343661   2.109041
    17  H    7.583955   7.070311   8.655683   2.144198   3.106052
    18  H    8.556289   8.330784   9.803929   2.128992   2.444110
    19  C    4.400152   4.537729   5.627090   2.517936   2.657872
    20  H    5.034981   5.427578   6.341786   2.712419   2.383532
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096025   0.000000
    18  H    1.096195   1.860306   0.000000
    19  C    3.785702   4.238753   4.646053   0.000000
    20  H    4.056079   4.738493   4.718122   1.098677   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.19D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.415209    0.236197   -0.014230
      2          6           0        0.849395   -1.068412    0.000211
      3          6           0       -0.538274   -1.254961   -0.091197
      4          6           0       -1.418299   -0.145366   -0.188231
      5          6           0       -0.859908    1.155171   -0.208671
      6          1           0        1.505983   -1.944541    0.079000
      7          1           0       -0.950095   -2.273188   -0.081163
      8          1           0       -1.523371    2.026967   -0.288232
      9          6           0       -2.917801   -0.358421   -0.316960
     10          6           0       -3.813643    0.103651    0.561622
     11          1           0       -3.517214    0.659132    1.459056
     12          1           0       -3.257536   -0.904562   -1.212490
     13          1           0       -4.889744   -0.062024    0.426985
     14          6           0        2.890606    0.483324    0.073953
     15          1           0        3.176450    1.545702    0.043838
     16          6           0        3.854427   -0.446596    0.182217
     17          1           0        3.639512   -1.520816    0.215886
     18          1           0        4.911899   -0.163937    0.241391
     19          6           0        0.531664    1.341638   -0.122748
     20          1           0        0.943859    2.359914   -0.140069
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.4521834      0.6828995      0.6073203
 Leave Link  202 at Mon Sep  1 17:19:02 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.5813648600 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=   20 SFac= 1.00D+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 17:19:02 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:19:03 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:19:03 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999872    0.015974   -0.000707   -0.000333 Ang=   1.83 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.201178156001    
 Leave Link  401 at Mon Sep  1 17:19:04 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.283819000151    
 DIIS: error= 9.14D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.283819000151     IErMin= 1 ErrMin= 9.14D-03
 ErrMax= 9.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-03 BMatP= 4.51D-03
 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.14D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 GapD=    0.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.63D-03 MaxDP=6.59D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.301404488486     Delta-E=       -0.017585488335 Rises=F Damp=F
 DIIS: error= 1.44D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.301404488486     IErMin= 2 ErrMin= 1.44D-03
 ErrMax= 1.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-05 BMatP= 4.51D-03
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02
 Coeff-Com: -0.131D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.129D+00 0.113D+01
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=5.52D-04 MaxDP=9.49D-03 DE=-1.76D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.301730148682     Delta-E=       -0.000325660196 Rises=F Damp=F
 DIIS: error= 2.66D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.301730148682     IErMin= 3 ErrMin= 2.66D-04
 ErrMax= 2.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-06 BMatP= 7.77D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03
 Coeff-Com: -0.500D-01 0.408D+00 0.642D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.498D-01 0.407D+00 0.643D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=9.32D-05 MaxDP=1.96D-03 DE=-3.26D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.301736172385     Delta-E=       -0.000006023703 Rises=F Damp=F
 DIIS: error= 1.93D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.301736172385     IErMin= 4 ErrMin= 1.93D-04
 ErrMax= 1.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 7.37D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03
 Coeff-Com: -0.798D-02 0.535D-01 0.390D+00 0.564D+00
 Coeff-En:   0.000D+00 0.000D+00 0.291D+00 0.709D+00
 Coeff:     -0.796D-02 0.534D-01 0.390D+00 0.564D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=4.23D-05 MaxDP=7.86D-04 DE=-6.02D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.301739849172     Delta-E=       -0.000003676787 Rises=F Damp=F
 DIIS: error= 6.28D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.301739849172     IErMin= 5 ErrMin= 6.28D-05
 ErrMax= 6.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 3.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-03-0.530D-02 0.151D+00 0.297D+00 0.558D+00
 Coeff:     -0.106D-03-0.530D-02 0.151D+00 0.297D+00 0.558D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.24D-05 MaxDP=2.85D-04 DE=-3.68D-06 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.301740103281     Delta-E=       -0.000000254109 Rises=F Damp=F
 DIIS: error= 2.45D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.301740103281     IErMin= 6 ErrMin= 2.45D-05
 ErrMax= 2.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 2.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.814D-03-0.900D-02 0.425D-01 0.108D+00 0.315D+00 0.543D+00
 Coeff:      0.814D-03-0.900D-02 0.425D-01 0.108D+00 0.315D+00 0.543D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=3.98D-06 MaxDP=7.70D-05 DE=-2.54D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.301763070515     Delta-E=       -0.000022967233 Rises=F Damp=F
 DIIS: error= 8.24D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.301763070515     IErMin= 1 ErrMin= 8.24D-06
 ErrMax= 8.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 2.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=3.98D-06 MaxDP=7.70D-05 DE=-2.30D-05 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.301763071601     Delta-E=       -0.000000001086 Rises=F Damp=F
 DIIS: error= 8.87D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.301763071601     IErMin= 1 ErrMin= 8.24D-06
 ErrMax= 8.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 2.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.505D+00 0.495D+00
 Coeff:      0.505D+00 0.495D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=2.69D-05 DE=-1.09D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.301763074472     Delta-E=       -0.000000002871 Rises=F Damp=F
 DIIS: error= 3.50D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.301763074472     IErMin= 3 ErrMin= 3.50D-06
 ErrMax= 3.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 2.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.577D-01 0.285D+00 0.657D+00
 Coeff:      0.577D-01 0.285D+00 0.657D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=5.12D-07 MaxDP=1.17D-05 DE=-2.87D-09 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.301763074962     Delta-E=       -0.000000000490 Rises=F Damp=F
 DIIS: error= 9.47D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.301763074962     IErMin= 4 ErrMin= 9.47D-07
 ErrMax= 9.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-11 BMatP= 4.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.962D-02 0.126D+00 0.383D+00 0.501D+00
 Coeff:     -0.962D-02 0.126D+00 0.383D+00 0.501D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=3.21D-06 DE=-4.90D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.301763075019     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 1.86D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.301763075019     IErMin= 5 ErrMin= 1.86D-07
 ErrMax= 1.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 5.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.813D-02 0.484D-01 0.159D+00 0.263D+00 0.538D+00
 Coeff:     -0.813D-02 0.484D-01 0.159D+00 0.263D+00 0.538D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=3.64D-08 MaxDP=5.70D-07 DE=-5.68D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.301763075029     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 2.07D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.301763075029     IErMin= 6 ErrMin= 2.07D-08
 ErrMax= 2.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-14 BMatP= 2.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-02 0.887D-02 0.292D-01 0.541D-01 0.156D+00 0.754D+00
 Coeff:     -0.175D-02 0.887D-02 0.292D-01 0.541D-01 0.156D+00 0.754D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=7.05D-09 MaxDP=2.17D-07 DE=-9.89D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.301763075     A.U. after   12 cycles
            NFock= 12  Conv=0.71D-08     -V/T= 2.0172
 KE= 3.758533631865D+02 PE=-1.775837726001D+03 EE= 5.721012348798D+02
 Leave Link  502 at Mon Sep  1 17:19:15 2014, MaxMem=   131072000 cpu:        11.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:19:15 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 17:19:15 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:19:18 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-3.84880883D-02 2.71043375D-03-1.64963100D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000341629   -0.000119897   -0.000871635
      2        6           0.000107203   -0.000117025    0.000124715
      3        6           0.000738297   -0.000423927   -0.000606253
      4        6           0.001309229    0.002748889   -0.003818680
      5        6          -0.001590532   -0.000631543    0.002555161
      6        1          -0.000133119    0.000051713    0.000117702
      7        1           0.000177946    0.000247031   -0.000159958
      8        1           0.000192474    0.000093023   -0.000317463
      9        6           0.002759162   -0.004162773    0.001657061
     10        6          -0.000124465    0.002911017    0.001133039
     11        1          -0.000007664   -0.000420883    0.000404032
     12        1          -0.003138860   -0.001062970   -0.001014362
     13        1           0.000110073   -0.000093130    0.000176785
     14        6           0.000306461    0.000099871    0.000347005
     15        1          -0.000111311    0.000010060    0.000007317
     16        6          -0.000061553   -0.000223695   -0.000161573
     17        1          -0.000043820    0.000002070    0.000105024
     18        1          -0.000000613   -0.000023595   -0.000056031
     19        6          -0.000128192    0.001335377    0.000503819
     20        1          -0.000019088   -0.000219613   -0.000125706
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004162773 RMS     0.001210710
 Leave Link  716 at Mon Sep  1 17:19:18 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003116187 RMS     0.000699457
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point    11 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .67841D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -4.94D-03 DEPred=-5.06D-03 R= 9.76D-01
 TightC=F SS=  1.41D+00  RLast= 6.16D-01 DXNew= 3.1715D+00 1.8483D+00
 Trust test= 9.76D-01 RLast= 6.16D-01 DXMaxT set to 1.89D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00240   0.01022   0.01738   0.01857   0.01953
     Eigenvalues ---    0.02072   0.02080   0.02171   0.02365   0.02378
     Eigenvalues ---    0.02718   0.02788   0.03007   0.03520   0.04190
     Eigenvalues ---    0.04330   0.12925   0.13497   0.14139   0.15298
     Eigenvalues ---    0.15854   0.15994   0.16014   0.16040   0.16096
     Eigenvalues ---    0.16300   0.17720   0.19093   0.21879   0.22277
     Eigenvalues ---    0.23110   0.23877   0.25274   0.32114   0.32934
     Eigenvalues ---    0.33583   0.33675   0.33880   0.34039   0.34075
     Eigenvalues ---    0.34104   0.34242   0.34496   0.34686   0.35450
     Eigenvalues ---    0.36513   0.40455   0.40732   0.43362   0.47601
     Eigenvalues ---    0.50011   0.57113   0.704821000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.06486025D-04 EMin= 2.39929990D-03
 Quartic linear search produced a step of  0.54906.
 Iteration  1 RMS(Cart)=  0.06442008 RMS(Int)=  0.00650421
 Iteration  2 RMS(Cart)=  0.00913068 RMS(Int)=  0.00167091
 Iteration  3 RMS(Cart)=  0.00010101 RMS(Int)=  0.00166778
 Iteration  4 RMS(Cart)=  0.00000028 RMS(Int)=  0.00166778
 Iteration  1 RMS(Cart)=  0.00021287 RMS(Int)=  0.00010475
 Iteration  2 RMS(Cart)=  0.00011714 RMS(Int)=  0.00011699
 Iteration  3 RMS(Cart)=  0.00006446 RMS(Int)=  0.00013228
 Iteration  4 RMS(Cart)=  0.00003547 RMS(Int)=  0.00014246
 Iteration  5 RMS(Cart)=  0.00001952 RMS(Int)=  0.00014848
 Iteration  6 RMS(Cart)=  0.00001074 RMS(Int)=  0.00015191
 Iteration  7 RMS(Cart)=  0.00000591 RMS(Int)=  0.00015382
 Iteration  8 RMS(Cart)=  0.00000325 RMS(Int)=  0.00015488
 Iteration  9 RMS(Cart)=  0.00000179 RMS(Int)=  0.00015547
 Iteration 10 RMS(Cart)=  0.00000098 RMS(Int)=  0.00015579
 ITry= 1 IFail=0 DXMaxC= 3.70D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68737  -0.00018   0.00306  -0.00242   0.00023   2.68760
    R2        2.83184   0.00018  -0.00061   0.00002  -0.00058   2.83126
    R3        2.68210   0.00060   0.00019   0.00033   0.00010   2.68219
    R4        2.65154  -0.00004  -0.00147   0.00095  -0.00050   2.65103
    R5        2.07433  -0.00003  -0.00033   0.00033   0.00001   2.07434
    R6        2.68252   0.00006  -0.00071   0.00073   0.00045   2.68297
    R7        2.07568   0.00010  -0.00036   0.00096   0.00060   2.07628
    R8        2.67489   0.00043  -0.00271   0.00347   0.00118   2.67607
    R9        2.87243  -0.00312  -0.00157  -0.01313  -0.01470   2.85773
   R10        2.07573  -0.00003  -0.00013  -0.00063  -0.00076   2.07497
   R11        2.65816  -0.00078   0.00121  -0.00262  -0.00143   2.65672
   R12        2.52683   0.00272  -0.00660   0.00995   0.00335   2.53018
   R13        2.08356  -0.00049  -0.00087  -0.00120  -0.00207   2.08149
   R14        2.07166   0.00049  -0.00375   0.00591   0.00216   2.07382
   R15        2.07317  -0.00013  -0.00059   0.00029  -0.00031   2.07286
   R16        2.07978  -0.00006  -0.00003   0.00008   0.00005   2.07983
   R17        2.53915   0.00028  -0.00042   0.00063   0.00021   2.53936
   R18        2.07119  -0.00005  -0.00014   0.00023   0.00009   2.07128
   R19        2.07151   0.00001  -0.00008   0.00003  -0.00005   2.07146
   R20        2.07620  -0.00002  -0.00008   0.00044   0.00037   2.07657
    A1        2.14411   0.00027  -0.00175   0.00262   0.00112   2.14522
    A2        2.05738   0.00012   0.00151  -0.00052   0.00045   2.05782
    A3        2.08169  -0.00039   0.00029  -0.00209  -0.00156   2.08013
    A4        2.11156  -0.00016   0.00028  -0.00012   0.00008   2.11165
    A5        2.08858   0.00012  -0.00069   0.00071   0.00002   2.08860
    A6        2.08303   0.00005   0.00044  -0.00055  -0.00011   2.08292
    A7        2.11022  -0.00003  -0.00392   0.00226  -0.00087   2.10935
    A8        2.08685   0.00025   0.00093   0.00228   0.00279   2.08963
    A9        2.08610  -0.00022   0.00303  -0.00451  -0.00190   2.08420
   A10        2.06532   0.00020   0.00769  -0.00413   0.00071   2.06603
   A11        2.10342   0.00016  -0.00190  -0.00199  -0.00844   2.09498
   A12        2.11381  -0.00034   0.00276   0.00729   0.00538   2.11919
   A13        2.08517  -0.00004   0.00137  -0.00174  -0.00080   2.08438
   A14        2.10735  -0.00024  -0.00302   0.00165  -0.00062   2.10672
   A15        2.09065   0.00028   0.00170   0.00012   0.00139   2.09205
   A16        2.16137   0.00102   0.00326   0.00090  -0.00375   2.15762
   A17        2.02883  -0.00107  -0.00356   0.00822  -0.00315   2.02568
   A18        2.09256   0.00008   0.01884  -0.00893   0.00180   2.09436
   A19        2.13155  -0.00049  -0.00092  -0.00360  -0.00466   2.12689
   A20        2.12273   0.00035  -0.00043   0.00232   0.00176   2.12450
   A21        2.02886   0.00013   0.00133   0.00158   0.00277   2.03163
   A22        1.99686   0.00000   0.00017   0.00009   0.00026   1.99712
   A23        2.21035   0.00002   0.00005  -0.00022  -0.00017   2.21018
   A24        2.07598  -0.00002  -0.00022   0.00012  -0.00009   2.07588
   A25        2.14139  -0.00004   0.00014  -0.00023  -0.00008   2.14131
   A26        2.11515   0.00007  -0.00030   0.00032   0.00003   2.11518
   A27        2.02665  -0.00003   0.00015  -0.00010   0.00006   2.02670
   A28        2.11446   0.00012  -0.00069   0.00081   0.00002   2.11448
   A29        2.08233  -0.00031   0.00173  -0.00352  -0.00176   2.08057
   A30        2.08639   0.00019  -0.00101   0.00271   0.00173   2.08812
    D1       -3.13609  -0.00003   0.00188  -0.00552  -0.00358  -3.13967
    D2        0.00022   0.00007   0.00514   0.00363   0.00870   0.00892
    D3        0.00096   0.00006   0.00845  -0.00309   0.00539   0.00636
    D4        3.13727   0.00016   0.01171   0.00606   0.01767  -3.12824
    D5        3.13489   0.00005   0.00216   0.01150   0.01364  -3.13465
    D6       -0.00659   0.00002   0.00217   0.01308   0.01523   0.00864
    D7       -0.00210  -0.00004  -0.00451   0.00904   0.00455   0.00245
    D8        3.13960  -0.00007  -0.00450   0.01062   0.00615  -3.13744
    D9        0.00381  -0.00007  -0.00582   0.00300  -0.00274   0.00107
   D10       -3.13746  -0.00003  -0.01172   0.00162  -0.01012   3.13561
   D11        3.14103   0.00002   0.00049   0.00535   0.00589  -3.13626
   D12       -0.00024   0.00006  -0.00541   0.00397  -0.00148  -0.00172
   D13       -0.01032   0.00005   0.01507  -0.00048   0.01442   0.00410
   D14        3.13808   0.00005   0.01067  -0.00502   0.00538  -3.13973
   D15        3.13653  -0.00004   0.01183  -0.00961   0.00219   3.13872
   D16        0.00175  -0.00005   0.00743  -0.01415  -0.00686  -0.00511
   D17        0.01459  -0.00016  -0.04001   0.00410  -0.03619  -0.02160
   D18        3.11850   0.00056   0.04412   0.03948   0.08328  -3.08140
   D19       -3.13381  -0.00015  -0.03563   0.00866  -0.02715   3.12222
   D20       -0.02990   0.00057   0.04850   0.04404   0.09231   0.06241
   D21        3.13642   0.00007   0.03702  -0.01270   0.02487  -3.12190
   D22       -0.00981   0.00016   0.04254  -0.00418   0.03877   0.02896
   D23        0.03274  -0.00066  -0.04710  -0.04809  -0.09602  -0.06328
   D24       -3.11349  -0.00058  -0.04158  -0.03957  -0.08211   3.08758
   D25        2.09440   0.00118   0.00000   0.00000   0.00000   2.09440
   D26       -1.07854   0.00222   0.13891   0.00695   0.14444  -0.93409
   D27       -1.08593   0.00193   0.08701   0.03612   0.12307  -0.96286
   D28        2.02432   0.00297   0.22592   0.04307   0.26751   2.29183
   D29        0.00071  -0.00004  -0.02038   0.00066  -0.01978  -0.01907
   D30       -3.14120  -0.00009  -0.01445   0.00204  -0.01238   3.12961
   D31        3.13766   0.00004  -0.01485   0.00920  -0.00582   3.13183
   D32       -0.00426   0.00000  -0.00892   0.01059   0.00158  -0.00268
   D33       -0.02239   0.00062   0.06704   0.02681   0.09487   0.07248
   D34        3.12952   0.00039   0.07245  -0.00910   0.06437  -3.08929
   D35       -3.13156  -0.00044  -0.07318   0.01932  -0.05489   3.09674
   D36        0.02036  -0.00066  -0.06778  -0.01658  -0.08538  -0.06503
   D37        0.00181  -0.00007   0.00108  -0.00404  -0.00296  -0.00115
   D38       -3.14067  -0.00002   0.00057  -0.00248  -0.00191   3.14061
   D39       -3.13967  -0.00010   0.00110  -0.00240  -0.00130  -3.14097
   D40        0.00103  -0.00005   0.00059  -0.00084  -0.00025   0.00079
         Item               Value     Threshold  Converged?
 Maximum Force            0.003116     0.000450     NO 
 RMS     Force            0.000678     0.000300     NO 
 Maximum Displacement     0.370185     0.001800     NO 
 RMS     Displacement     0.071907     0.001200     NO 
 Predicted change in Energy=-9.013799D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:19:18 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        0.255920   -1.395018    0.146306
      2          6           0       -0.548002   -0.854171   -0.894797
      3          6           0       -0.630065    0.531427   -1.098315
      4          6           0        0.092049    1.432752   -0.272539
      5          6           0        0.876871    0.900495    0.779192
      6          1           0       -1.119034   -1.528282   -1.546274
      7          1           0       -1.258923    0.926891   -1.907839
      8          1           0        1.427581    1.582948    1.439976
      9          6           0       -0.070301    2.924799   -0.457791
     10          6           0       -0.514544    3.746933    0.501079
     11          1           0       -0.728630    3.390265    1.516600
     12          1           0        0.094453    3.306575   -1.477770
     13          1           0       -0.666274    4.817771    0.318058
     14          6           0        0.376792   -2.866564    0.400589
     15          1           0        1.030477   -3.130188    1.245879
     16          6           0       -0.220987   -3.851538   -0.290938
     17          1           0       -0.883033   -3.659095   -1.143017
     18          1           0       -0.068342   -4.904325   -0.026496
     19          6           0        0.965420   -0.488615    0.976737
     20          1           0        1.588573   -0.883059    1.791361
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422217   0.000000
     3  C    2.458707   1.402867   0.000000
     4  C    2.863314   2.454972   1.419768   0.000000
     5  C    2.460793   2.812713   2.435590   1.416114   0.000000
     6  H    2.184740   1.097691   2.163830   3.443377   3.910292
     7  H    3.450437   2.168835   1.098719   2.180649   3.432556
     8  H    3.451760   3.910709   3.432568   2.176904   1.098025
     9  C    4.374034   3.834031   2.540047   1.512244   2.554421
    10  C    5.211443   4.808300   3.593172   2.514334   3.180501
    11  H    5.074049   4.884946   3.875623   2.776038   3.052926
    12  H    4.976813   4.250225   2.893158   2.227959   3.390468
    13  H    6.283206   5.801373   4.514440   3.518837   4.235444
    14  C    1.498239   2.565735   3.847963   4.360997   3.818921
    15  H    2.195407   3.500620   4.654037   4.899659   4.060517
    16  C    2.540298   3.075027   4.475442   5.293586   4.993224
    17  H    2.843521   2.835746   4.198388   5.256940   5.251858
    18  H    3.528490   4.169864   5.568817   6.343879   5.936202
    19  C    1.419356   2.434485   2.809252   2.452574   1.405878
    20  H    2.178135   3.432380   3.908114   3.444161   2.170731
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485593   0.000000
     8  H    5.008262   4.342301   0.000000
     9  C    4.702613   2.739908   2.765092   0.000000
    10  C    5.690778   3.782806   3.055521   1.338913   0.000000
    11  H    5.807385   4.251612   2.814517   2.132669   1.097419
    12  H    4.985287   2.771188   3.641615   1.101478   2.116751
    13  H    6.629714   4.521592   4.013353   2.130837   1.096910
    14  C    2.796207   4.732304   4.688565   5.871678   6.674049
    15  H    3.870739   5.625582   4.733816   6.385693   7.087779
    16  C    2.789243   5.150248   5.936959   6.780066   7.645275
    17  H    2.181439   4.664495   6.284091   6.669163   7.595267
    18  H    3.848551   6.241795   6.817113   7.840995   8.678807
    19  C    3.433867   3.907958   2.172454   3.844735   4.511808
    20  H    4.345948   5.006818   2.496113   4.723381   5.246404
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106561   0.000000
    13  H    1.864984   2.467268   0.000000
    14  C    6.450996   6.458762   7.755244   0.000000
    15  H    6.758997   7.051689   8.179845   1.100598   0.000000
    16  C    7.481217   7.262689   8.702073   1.343772   2.109103
    17  H    7.535972   7.041882   8.604590   2.144291   3.106137
    18  H    8.462702   8.339759   9.746557   2.129087   2.444157
    19  C    4.266962   4.602897   5.590529   2.516559   2.656045
    20  H    4.868903   5.520203   6.305110   2.708681   2.378784
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096073   0.000000
    18  H    1.096170   1.860359   0.000000
    19  C    3.784681   4.238169   4.644742   0.000000
    20  H    4.052450   4.735588   4.713868   1.098871   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.12D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.406564    0.234952   -0.021599
      2          6           0        0.844571   -1.071372   -0.001987
      3          6           0       -0.540768   -1.263398   -0.111513
      4          6           0       -1.420485   -0.157669   -0.250090
      5          6           0       -0.868004    1.146226   -0.248367
      6          1           0        1.501614   -1.943933    0.106905
      7          1           0       -0.952857   -2.281726   -0.092191
      8          1           0       -1.534347    2.014569   -0.335697
      9          6           0       -2.915772   -0.380249   -0.288276
     10          6           0       -3.767110    0.149744    0.598864
     11          1           0       -3.431738    0.842469    1.381159
     12          1           0       -3.278255   -1.105072   -1.034260
     13          1           0       -4.841169   -0.071198    0.570675
     14          6           0        2.878810    0.489544    0.089733
     15          1           0        3.159811    1.553397    0.065821
     16          6           0        3.845760   -0.435853    0.209613
     17          1           0        3.635598   -1.511181    0.239244
     18          1           0        4.900867   -0.148085    0.283965
     19          6           0        0.521188    1.337152   -0.147446
     20          1           0        0.931957    2.356293   -0.159205
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3883000      0.6891243      0.6121052
 Leave Link  202 at Mon Sep  1 17:19:18 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.1999629768 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=   20 SFac= 1.00D+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 17:19:18 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:19:19 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 17:19:19 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999945    0.010460   -0.000802   -0.000111 Ang=   1.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.201700049166    
 Leave Link  401 at Mon Sep  1 17:19:19 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.292935433849    
 DIIS: error= 6.60D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.292935433849     IErMin= 1 ErrMin= 6.60D-03
 ErrMax= 6.60D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-03 BMatP= 2.58D-03
 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.60D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.509 Goal=   None    Shift=    0.000
 GapD=    0.509 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.63D-03 MaxDP=4.24D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302429753248     Delta-E=       -0.009494319399 Rises=F Damp=F
 DIIS: error= 1.04D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302429753248     IErMin= 2 ErrMin= 1.04D-03
 ErrMax= 1.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-05 BMatP= 2.58D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02
 Coeff-Com: -0.123D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.122D+00 0.112D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.99D-04 MaxDP=6.55D-03 DE=-9.49D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302593037293     Delta-E=       -0.000163284045 Rises=F Damp=F
 DIIS: error= 5.34D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302593037293     IErMin= 3 ErrMin= 5.34D-04
 ErrMax= 5.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-06 BMatP= 4.28D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03
 Coeff-Com: -0.597D-01 0.517D+00 0.543D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.594D-01 0.514D+00 0.545D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.32D-05 MaxDP=2.23D-03 DE=-1.63D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302601967903     Delta-E=       -0.000008930610 Rises=F Damp=F
 DIIS: error= 2.99D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302601967903     IErMin= 4 ErrMin= 2.99D-04
 ErrMax= 2.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 9.32D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03
 Coeff-Com: -0.106D-01 0.782D-01 0.347D+00 0.585D+00
 Coeff-En:   0.000D+00 0.000D+00 0.239D+00 0.761D+00
 Coeff:     -0.105D-01 0.780D-01 0.347D+00 0.585D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.71D-05 MaxDP=8.17D-04 DE=-8.93D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302605261568     Delta-E=       -0.000003293666 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302605261568     IErMin= 5 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.994D-05-0.681D-02 0.115D+00 0.268D+00 0.624D+00
 Coeff:      0.994D-05-0.681D-02 0.115D+00 0.268D+00 0.624D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=2.07D-04 DE=-3.29D-06 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.302605406359     Delta-E=       -0.000000144791 Rises=F Damp=F
 DIIS: error= 2.07D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302605406359     IErMin= 6 ErrMin= 2.07D-05
 ErrMax= 2.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 1.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.871D-03-0.104D-01 0.384D-01 0.107D+00 0.369D+00 0.496D+00
 Coeff:      0.871D-03-0.104D-01 0.384D-01 0.107D+00 0.369D+00 0.496D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.96D-06 MaxDP=7.34D-05 DE=-1.45D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.302632564254     Delta-E=       -0.000027157894 Rises=F Damp=F
 DIIS: error= 7.71D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302632564254     IErMin= 1 ErrMin= 7.71D-06
 ErrMax= 7.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 2.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.96D-06 MaxDP=7.34D-05 DE=-2.72D-05 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302632565917     Delta-E=       -0.000000001663 Rises=F Damp=F
 DIIS: error= 4.87D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302632565917     IErMin= 2 ErrMin= 4.87D-06
 ErrMax= 4.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 2.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.460D+00 0.540D+00
 Coeff:      0.460D+00 0.540D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=2.10D-05 DE=-1.66D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302632567684     Delta-E=       -0.000000001767 Rises=F Damp=F
 DIIS: error= 2.87D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302632567684     IErMin= 3 ErrMin= 2.87D-06
 ErrMax= 2.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 1.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-01 0.326D+00 0.639D+00
 Coeff:      0.348D-01 0.326D+00 0.639D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=5.12D-07 MaxDP=1.16D-05 DE=-1.77D-09 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302632568200     Delta-E=       -0.000000000516 Rises=F Damp=F
 DIIS: error= 7.46D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302632568200     IErMin= 4 ErrMin= 7.46D-07
 ErrMax= 7.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 4.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-01 0.153D+00 0.376D+00 0.483D+00
 Coeff:     -0.122D-01 0.153D+00 0.376D+00 0.483D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.48D-07 MaxDP=3.98D-06 DE=-5.16D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302632568252     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302632568252     IErMin= 5 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 4.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.828D-02 0.619D-01 0.163D+00 0.257D+00 0.526D+00
 Coeff:     -0.828D-02 0.619D-01 0.163D+00 0.257D+00 0.526D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.45D-08 MaxDP=6.00D-07 DE=-5.10D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.302632568251     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 4.14D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.302632568252     IErMin= 6 ErrMin= 4.14D-08
 ErrMax= 4.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-14 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-02 0.145D-01 0.396D-01 0.690D-01 0.216D+00 0.663D+00
 Coeff:     -0.225D-02 0.145D-01 0.396D-01 0.690D-01 0.216D+00 0.663D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=8.13D-09 MaxDP=1.61D-07 DE= 5.68D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302632568     A.U. after   12 cycles
            NFock= 12  Conv=0.81D-08     -V/T= 2.0171
 KE= 3.758576687688D+02 PE=-1.777069975975D+03 EE= 5.727097116606D+02
 Leave Link  502 at Mon Sep  1 17:19:31 2014, MaxMem=   131072000 cpu:        11.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:19:31 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 17:19:31 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:19:34 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-4.08904443D-02-1.01191513D-02 1.42513922D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000597505   -0.000170634   -0.000664270
      2        6          -0.000118489   -0.000224818    0.000038532
      3        6           0.003353916   -0.000681642   -0.002834703
      4        6          -0.003023548    0.001235716    0.004142305
      5        6           0.000412979   -0.000938861    0.000163213
      6        1           0.000053316    0.000020164   -0.000027647
      7        1           0.000099475   -0.000072425    0.000110102
      8        1           0.000193989    0.000190664    0.000024571
      9        6          -0.004643959   -0.002932712   -0.003597230
     10        6           0.004044939    0.002258279    0.002573885
     11        1          -0.000036111    0.000172794   -0.000392994
     12        1           0.000075304    0.000342101   -0.000048012
     13        1          -0.000053614   -0.000075608    0.000061653
     14        6           0.000260495   -0.000091372    0.000065875
     15        1          -0.000058894    0.000045105   -0.000073721
     16        6          -0.000131701   -0.000181019   -0.000105031
     17        1           0.000078904   -0.000006953    0.000056709
     18        1          -0.000058334   -0.000038786   -0.000010034
     19        6           0.000239236    0.001163788    0.000697158
     20        1          -0.000090397   -0.000013781   -0.000180360
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004643959 RMS     0.001433391
 Leave Link  716 at Mon Sep  1 17:19:34 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004454821 RMS     0.000763020
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point    11 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30485D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3
 DE= -8.69D-04 DEPred=-9.01D-04 R= 9.65D-01
 TightC=F SS=  1.41D+00  RLast= 4.11D-01 DXNew= 3.1715D+00 1.2332D+00
 Trust test= 9.65D-01 RLast= 4.11D-01 DXMaxT set to 1.89D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00240   0.01107   0.01738   0.01863   0.01953
     Eigenvalues ---    0.02074   0.02082   0.02174   0.02365   0.02381
     Eigenvalues ---    0.02718   0.02789   0.03009   0.03519   0.04189
     Eigenvalues ---    0.04335   0.12914   0.13377   0.14142   0.15280
     Eigenvalues ---    0.15848   0.15993   0.16014   0.16039   0.16096
     Eigenvalues ---    0.16298   0.17596   0.19053   0.21875   0.22274
     Eigenvalues ---    0.23096   0.23879   0.25256   0.32027   0.32918
     Eigenvalues ---    0.33562   0.33674   0.33880   0.34032   0.34077
     Eigenvalues ---    0.34104   0.34241   0.34497   0.34661   0.35478
     Eigenvalues ---    0.36601   0.40457   0.40733   0.43399   0.47624
     Eigenvalues ---    0.49991   0.57113   0.701791000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-1.59993073D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  8.69D-04 SmlDif=  1.00D-05
 RMS Error=  0.6133026381D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.94073    0.05927
 Iteration  1 RMS(Cart)=  0.00720470 RMS(Int)=  0.00004921
 Iteration  2 RMS(Cart)=  0.00003763 RMS(Int)=  0.00003853
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003853
 Iteration  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00000020
 ITry= 1 IFail=0 DXMaxC= 2.93D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68760  -0.00029  -0.00001  -0.00085  -0.00085   2.68676
    R2        2.83126   0.00027   0.00003   0.00051   0.00054   2.83180
    R3        2.68219   0.00091  -0.00001   0.00198   0.00199   2.68418
    R4        2.65103  -0.00003   0.00003   0.00014   0.00017   2.65120
    R5        2.07434  -0.00002   0.00000   0.00000   0.00000   2.07434
    R6        2.68297   0.00051  -0.00003   0.00060   0.00056   2.68353
    R7        2.07628  -0.00016  -0.00004  -0.00018  -0.00022   2.07606
    R8        2.67607   0.00043  -0.00007   0.00146   0.00138   2.67745
    R9        2.85773   0.00001   0.00087  -0.00172  -0.00085   2.85687
   R10        2.07497   0.00023   0.00004   0.00046   0.00051   2.07547
   R11        2.65672  -0.00052   0.00008  -0.00131  -0.00122   2.65550
   R12        2.53018   0.00174  -0.00020   0.00236   0.00216   2.53234
   R13        2.08149   0.00017   0.00012   0.00040   0.00053   2.08202
   R14        2.07382  -0.00041  -0.00013  -0.00052  -0.00065   2.07317
   R15        2.07286  -0.00008   0.00002  -0.00025  -0.00023   2.07263
   R16        2.07983  -0.00010   0.00000  -0.00022  -0.00022   2.07961
   R17        2.53936   0.00024  -0.00001   0.00034   0.00032   2.53969
   R18        2.07128  -0.00010  -0.00001  -0.00018  -0.00019   2.07109
   R19        2.07146   0.00003   0.00000   0.00007   0.00007   2.07153
   R20        2.07657  -0.00018  -0.00002  -0.00037  -0.00039   2.07617
    A1        2.14522   0.00000  -0.00007   0.00020   0.00013   2.14535
    A2        2.05782   0.00002  -0.00003  -0.00001  -0.00003   2.05780
    A3        2.08013  -0.00002   0.00009  -0.00018  -0.00010   2.08003
    A4        2.11165  -0.00016   0.00000  -0.00054  -0.00055   2.11110
    A5        2.08860   0.00009   0.00000   0.00049   0.00049   2.08909
    A6        2.08292   0.00007   0.00001   0.00006   0.00007   2.08298
    A7        2.10935   0.00029   0.00005   0.00115   0.00117   2.11052
    A8        2.08963  -0.00016  -0.00017  -0.00055  -0.00070   2.08893
    A9        2.08420  -0.00013   0.00011  -0.00060  -0.00047   2.08373
   A10        2.06603  -0.00023  -0.00004  -0.00099  -0.00096   2.06507
   A11        2.09498   0.00063   0.00050   0.00327   0.00391   2.09889
   A12        2.11919  -0.00028  -0.00032  -0.00220  -0.00238   2.11681
   A13        2.08438  -0.00006   0.00005  -0.00062  -0.00056   2.08382
   A14        2.10672  -0.00002   0.00004   0.00008   0.00009   2.10682
   A15        2.09205   0.00008  -0.00008   0.00053   0.00046   2.09251
   A16        2.15762   0.00121   0.00022   0.00626   0.00665   2.16428
   A17        2.02568  -0.00034   0.00019  -0.00163  -0.00127   2.02441
   A18        2.09436  -0.00062  -0.00011  -0.00474  -0.00467   2.08969
   A19        2.12689   0.00004   0.00028   0.00079   0.00107   2.12796
   A20        2.12450   0.00005  -0.00010  -0.00064  -0.00074   2.12376
   A21        2.03163  -0.00009  -0.00016  -0.00012  -0.00028   2.03135
   A22        1.99712  -0.00006  -0.00002  -0.00015  -0.00017   1.99696
   A23        2.21018   0.00006   0.00001   0.00013   0.00014   2.21032
   A24        2.07588  -0.00001   0.00001   0.00002   0.00003   2.07591
   A25        2.14131  -0.00005   0.00000  -0.00025  -0.00025   2.14106
   A26        2.11518   0.00008   0.00000   0.00037   0.00037   2.11554
   A27        2.02670  -0.00003   0.00000  -0.00011  -0.00012   2.02659
   A28        2.11448   0.00012   0.00000   0.00036   0.00035   2.11483
   A29        2.08057  -0.00014   0.00010  -0.00086  -0.00076   2.07981
   A30        2.08812   0.00002  -0.00010   0.00053   0.00043   2.08855
    D1       -3.13967   0.00007   0.00021   0.00193   0.00214  -3.13753
    D2        0.00892  -0.00008  -0.00052   0.00034  -0.00017   0.00874
    D3        0.00636  -0.00012  -0.00032   0.00062   0.00030   0.00666
    D4       -3.12824  -0.00026  -0.00105  -0.00096  -0.00201  -3.13025
    D5       -3.13465  -0.00008  -0.00081  -0.00010  -0.00091  -3.13556
    D6        0.00864  -0.00011  -0.00090  -0.00091  -0.00181   0.00683
    D7        0.00245   0.00010  -0.00027   0.00122   0.00095   0.00340
    D8       -3.13744   0.00007  -0.00036   0.00041   0.00004  -3.13739
    D9        0.00107   0.00007   0.00016  -0.00232  -0.00216  -0.00109
   D10        3.13561   0.00028   0.00060   0.00169   0.00229   3.13789
   D11       -3.13626  -0.00011  -0.00035  -0.00358  -0.00393  -3.14019
   D12       -0.00172   0.00010   0.00009   0.00043   0.00052  -0.00120
   D13        0.00410  -0.00031  -0.00085   0.00036  -0.00049   0.00361
   D14       -3.13973  -0.00021  -0.00032  -0.00086  -0.00117  -3.14090
   D15        3.13872  -0.00017  -0.00013   0.00194   0.00181   3.14053
   D16       -0.00511  -0.00007   0.00041   0.00072   0.00113  -0.00398
   D17       -0.02160   0.00077   0.00214   0.00033   0.00247  -0.01912
   D18       -3.08140  -0.00083  -0.00494  -0.00066  -0.00559  -3.08699
   D19        3.12222   0.00067   0.00161   0.00155   0.00315   3.12537
   D20        0.06241  -0.00093  -0.00547   0.00055  -0.00491   0.05751
   D21       -3.12190  -0.00074  -0.00147  -0.00351  -0.00499  -3.12689
   D22        0.02896  -0.00082  -0.00230  -0.00203  -0.00433   0.02463
   D23       -0.06328   0.00093   0.00569  -0.00223   0.00347  -0.05981
   D24        3.08758   0.00085   0.00487  -0.00075   0.00413   3.09171
   D25        2.09440   0.00445   0.00000   0.00000   0.00000   2.09439
   D26       -0.93409   0.00200  -0.00856   0.00139  -0.00717  -0.94127
   D27       -0.96286   0.00280  -0.00729  -0.00109  -0.00839  -0.97125
   D28        2.29183   0.00034  -0.01585   0.00029  -0.01555   2.27627
   D29       -0.01907   0.00041   0.00117   0.00307   0.00424  -0.01482
   D30        3.12961   0.00019   0.00073  -0.00095  -0.00022   3.12939
   D31        3.13183   0.00032   0.00035   0.00456   0.00491   3.13675
   D32       -0.00268   0.00011  -0.00009   0.00054   0.00045  -0.00223
   D33        0.07248  -0.00138  -0.00562  -0.00153  -0.00715   0.06533
   D34       -3.08929  -0.00124  -0.00382   0.00052  -0.00330  -3.09258
   D35        3.09674   0.00119   0.00325  -0.00274   0.00051   3.09726
   D36       -0.06503   0.00133   0.00506  -0.00069   0.00437  -0.06066
   D37       -0.00115   0.00004   0.00018   0.00126   0.00143   0.00029
   D38        3.14061   0.00005   0.00011   0.00101   0.00113  -3.14145
   D39       -3.14097   0.00001   0.00008   0.00041   0.00049  -3.14048
   D40        0.00079   0.00002   0.00001   0.00017   0.00018   0.00097
         Item               Value     Threshold  Converged?
 Maximum Force            0.001741     0.000450     NO 
 RMS     Force            0.000305     0.000300     NO 
 Maximum Displacement     0.029344     0.001800     NO 
 RMS     Displacement     0.007204     0.001200     NO 
 Predicted change in Energy=-1.679250D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:19:34 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        0.253612   -1.396939    0.146896
      2          6           0       -0.551944   -0.856550   -0.892569
      3          6           0       -0.635637    0.529296   -1.094349
      4          6           0        0.085521    1.431861   -0.268583
      5          6           0        0.874441    0.898985    0.780747
      6          1           0       -1.121265   -1.530617   -1.545588
      7          1           0       -1.265036    0.924284   -1.903529
      8          1           0        1.428437    1.581807    1.438843
      9          6           0       -0.070282    2.924177   -0.453608
     10          6           0       -0.513532    3.755286    0.499566
     11          1           0       -0.740185    3.405793    1.514483
     12          1           0        0.106145    3.305420   -1.472134
     13          1           0       -0.654860    4.826264    0.309879
     14          6           0        0.379001   -2.868872    0.398425
     15          1           0        1.034408   -3.131951    1.242397
     16          6           0       -0.217559   -3.854513   -0.293538
     17          1           0       -0.880785   -3.662337   -1.144632
     18          1           0       -0.062499   -4.907401   -0.030759
     19          6           0        0.963021   -0.489499    0.978074
     20          1           0        1.588998   -0.884495    1.789980
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421770   0.000000
     3  C    2.458015   1.402957   0.000000
     4  C    2.864086   2.456124   1.420065   0.000000
     5  C    2.461394   2.813621   2.435773   1.416843   0.000000
     6  H    2.184642   1.097692   2.163953   3.444322   3.911220
     7  H    3.449437   2.168389   1.098604   2.180524   3.432686
     8  H    3.452864   3.911902   3.432964   2.177432   1.098294
     9  C    4.374650   3.836480   2.542761   1.511793   2.552947
    10  C    5.220949   4.817525   3.600345   2.519369   3.188102
    11  H    5.091577   4.898663   3.884736   2.785233   3.070745
    12  H    4.975458   4.253348   2.898245   2.226922   3.384772
    13  H    6.291274   5.809547   4.520637   3.522038   4.240755
    14  C    1.498525   2.565691   3.847781   4.362034   3.819473
    15  H    2.195457   3.500292   4.653404   4.900187   4.060437
    16  C    2.540798   3.075457   4.475921   5.295114   4.994226
    17  H    2.843753   2.836215   4.199096   5.258523   5.252957
    18  H    3.529140   4.170332   5.569325   6.345448   5.937214
    19  C    1.420409   2.434985   2.808663   2.452710   1.405230
    20  H    2.178434   3.432271   3.907321   3.444362   2.170240
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485021   0.000000
     8  H    5.009490   4.342647   0.000000
     9  C    4.705547   2.743953   2.762153   0.000000
    10  C    5.700243   3.788693   3.062270   1.340057   0.000000
    11  H    5.820430   4.256308   2.834708   2.134035   1.097075
    12  H    4.989908   2.781375   3.632228   1.101756   2.115179
    13  H    6.638541   4.527354   4.017609   2.131332   1.096790
    14  C    2.796590   4.731796   4.689599   5.872584   6.684783
    15  H    3.870925   5.624708   4.734276   6.385410   7.098024
    16  C    2.790127   5.150357   5.938352   6.782179   7.656739
    17  H    2.182390   4.664833   6.285530   6.672076   7.606536
    18  H    3.849463   6.241948   6.818536   7.842989   8.690617
    19  C    3.434683   3.907257   2.172379   3.843256   4.519666
    20  H    4.346149   5.005916   2.496342   4.721534   5.254842
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105838   0.000000
    13  H    1.864427   2.463263   0.000000
    14  C    6.470672   6.457192   7.764781   0.000000
    15  H    6.779772   7.047701   8.188797   1.100480   0.000000
    16  C    7.500275   7.263505   8.712705   1.343943   2.109174
    17  H    7.553087   7.044921   8.615276   2.144218   3.105991
    18  H    8.482701   8.340049   9.757620   2.129488   2.444658
    19  C    4.285085   4.597735   5.596549   2.517635   2.656598
    20  H    4.889536   5.513222   6.311763   2.708924   2.378755
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095975   0.000000
    18  H    1.096207   1.860239   0.000000
    19  C    3.786038   4.239386   4.646212   0.000000
    20  H    4.052863   4.735840   4.714478   1.098663   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.55D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.407852    0.234596   -0.019495
      2          6           0        0.846662   -1.071589   -0.000099
      3          6           0       -0.538881   -1.263452   -0.108483
      4          6           0       -1.420169   -0.158346   -0.245062
      5          6           0       -0.867313    1.146183   -0.245529
      6          1           0        1.503984   -1.944350    0.105467
      7          1           0       -0.950184   -2.281997   -0.090448
      8          1           0       -1.534096    2.014198   -0.336087
      9          6           0       -2.915348   -0.377346   -0.289727
     10          6           0       -3.776277    0.146987    0.593240
     11          1           0       -3.449326    0.830776    1.386404
     12          1           0       -3.276105   -1.093040   -1.045705
     13          1           0       -4.849857   -0.073570    0.551683
     14          6           0        2.880553    0.489920    0.087928
     15          1           0        3.160749    1.553857    0.063768
     16          6           0        3.848469   -0.434992    0.205665
     17          1           0        3.638861   -1.510338    0.234925
     18          1           0        4.903655   -0.146919    0.278230
     19          6           0        0.521128    1.337267   -0.143600
     20          1           0        0.932260    2.356013   -0.157267
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3970773      0.6878989      0.6110837
 Leave Link  202 at Mon Sep  1 17:19:34 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0402084630 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=   20 SFac= 1.00D+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 17:19:35 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:19:35 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:19:35 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000583    0.000148   -0.000132 Ang=  -0.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.201721785191    
 Leave Link  401 at Mon Sep  1 17:19:36 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.302553821369    
 DIIS: error= 4.70D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302553821369     IErMin= 1 ErrMin= 4.70D-04
 ErrMax= 4.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.26D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.70D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=2.17D-04 MaxDP=3.19D-03              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302622325522     Delta-E=       -0.000068504153 Rises=F Damp=F
 DIIS: error= 7.23D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302622325522     IErMin= 2 ErrMin= 7.23D-05
 ErrMax= 7.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 2.26D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D+00 0.110D+01
 Coeff:     -0.102D+00 0.110D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.26D-05 MaxDP=3.99D-04 DE=-6.85D-05 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302623162414     Delta-E=       -0.000000836892 Rises=F Damp=F
 DIIS: error= 5.43D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302623162414     IErMin= 3 ErrMin= 5.43D-05
 ErrMax= 5.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 3.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.611D-01 0.616D+00 0.445D+00
 Coeff:     -0.611D-01 0.616D+00 0.445D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=2.18D-04 DE=-8.37D-07 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302623415767     Delta-E=       -0.000000253353 Rises=F Damp=F
 DIIS: error= 9.42D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302623415767     IErMin= 4 ErrMin= 9.42D-06
 ErrMax= 9.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-09 BMatP= 1.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-02 0.265D-02 0.142D+00 0.857D+00
 Coeff:     -0.158D-02 0.265D-02 0.142D+00 0.857D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.46D-06 MaxDP=4.86D-05 DE=-2.53D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -382.302649278088     Delta-E=       -0.000025862321 Rises=F Damp=F
 DIIS: error= 7.59D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302649278088     IErMin= 1 ErrMin= 7.59D-06
 ErrMax= 7.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 3.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.46D-06 MaxDP=4.86D-05 DE=-2.59D-05 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302649274694     Delta-E=        0.000000003394 Rises=F Damp=F
 DIIS: error= 9.43D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302649278088     IErMin= 1 ErrMin= 7.59D-06
 ErrMax= 9.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-09 BMatP= 3.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D+00 0.406D+00
 Coeff:      0.594D+00 0.406D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=5.92D-05 DE= 3.39D-09 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302649283756     Delta-E=       -0.000000009062 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302649283756     IErMin= 3 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 3.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-01 0.148D+00 0.807D+00
 Coeff:      0.450D-01 0.148D+00 0.807D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.15D-07 MaxDP=1.26D-05 DE=-9.06D-09 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302649283945     Delta-E=       -0.000000000189 Rises=F Damp=F
 DIIS: error= 8.37D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302649283945     IErMin= 4 ErrMin= 8.37D-07
 ErrMax= 8.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-11 BMatP= 2.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-01 0.604D-01 0.500D+00 0.458D+00
 Coeff:     -0.177D-01 0.604D-01 0.500D+00 0.458D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=3.09D-06 DE=-1.89D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302649284034     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 7.12D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302649284034     IErMin= 5 ErrMin= 7.12D-08
 ErrMax= 7.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 6.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.688D-02 0.174D-01 0.153D+00 0.150D+00 0.687D+00
 Coeff:     -0.688D-02 0.174D-01 0.153D+00 0.150D+00 0.687D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.14D-08 MaxDP=3.78D-07 DE=-8.89D-11 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302649284036     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 4.67D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302649284036     IErMin= 6 ErrMin= 4.67D-08
 ErrMax= 4.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 3.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-02 0.201D-02 0.189D-01 0.217D-01 0.399D+00 0.560D+00
 Coeff:     -0.128D-02 0.201D-02 0.189D-01 0.217D-01 0.399D+00 0.560D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.88D-09 MaxDP=1.77D-07 DE=-2.50D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302649284     A.U. after   10 cycles
            NFock= 10  Conv=0.99D-08     -V/T= 2.0172
 KE= 3.758532964898D+02 PE=-1.776747610964D+03 EE= 5.725514567268D+02
 Leave Link  502 at Mon Sep  1 17:19:46 2014, MaxMem=   131072000 cpu:        10.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:19:46 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 17:19:46 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:19:49 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-3.96115294D-02-9.57606731D-03 1.09968626D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000137669   -0.000015763   -0.000101215
      2        6           0.000031259   -0.000067974    0.000027017
      3        6           0.003200844    0.000044830   -0.002697974
      4        6          -0.002549547    0.000478473    0.004664725
      5        6           0.000019334   -0.000365625    0.000057391
      6        1           0.000013992    0.000037864    0.000009438
      7        1           0.000000544   -0.000009695    0.000047026
      8        1          -0.000012586    0.000035133    0.000010621
      9        6          -0.004902219   -0.001126781   -0.003496839
     10        6           0.004244189    0.000681441    0.001564481
     11        1           0.000035666    0.000025190   -0.000107039
     12        1          -0.000026702    0.000135837   -0.000043731
     13        1          -0.000008014   -0.000016301   -0.000005060
     14        6           0.000033331   -0.000031165    0.000032879
     15        1          -0.000010183    0.000009142    0.000005678
     16        6           0.000006457   -0.000003759   -0.000002168
     17        1          -0.000008191    0.000006139    0.000012342
     18        1          -0.000007278    0.000002268   -0.000010174
     19        6           0.000103905    0.000229574    0.000044411
     20        1          -0.000027133   -0.000048828   -0.000011808
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004902219 RMS     0.001321336
 Leave Link  716 at Mon Sep  1 17:19:49 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004304632 RMS     0.000677833
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point    11 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .44520D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4
 DE= -1.67D-05 DEPred=-1.68D-05 R= 9.95D-01
 TightC=F SS=  1.41D+00  RLast= 2.81D-02 DXNew= 3.1715D+00 8.4414D-02
 Trust test= 9.95D-01 RLast= 2.81D-02 DXMaxT set to 1.89D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00240   0.01142   0.01739   0.01862   0.01950
     Eigenvalues ---    0.02078   0.02087   0.02212   0.02376   0.02379
     Eigenvalues ---    0.02718   0.02787   0.03011   0.03523   0.04188
     Eigenvalues ---    0.04331   0.12684   0.13884   0.14037   0.14927
     Eigenvalues ---    0.15882   0.15991   0.16015   0.16041   0.16090
     Eigenvalues ---    0.16239   0.17768   0.19003   0.21876   0.22340
     Eigenvalues ---    0.22867   0.23960   0.25068   0.31679   0.32917
     Eigenvalues ---    0.33559   0.33678   0.33882   0.34036   0.34078
     Eigenvalues ---    0.34105   0.34259   0.34483   0.34684   0.35230
     Eigenvalues ---    0.36206   0.40421   0.40645   0.43650   0.47351
     Eigenvalues ---    0.49937   0.57107   0.696991000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-1.69063432D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  8.69D-04 SmlDif=  1.00D-05
 RMS Error=  0.1093042842D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.01034   -0.00384   -0.00650
 Iteration  1 RMS(Cart)=  0.00146969 RMS(Int)=  0.00000412
 Iteration  2 RMS(Cart)=  0.00000117 RMS(Int)=  0.00000405
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000405
 Iteration  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000011
 ITry= 1 IFail=0 DXMaxC= 4.97D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68676  -0.00004  -0.00001  -0.00024  -0.00025   2.68651
    R2        2.83180   0.00003   0.00000   0.00009   0.00010   2.83190
    R3        2.68418   0.00008   0.00002   0.00026   0.00028   2.68447
    R4        2.65120   0.00003   0.00000   0.00011   0.00011   2.65132
    R5        2.07434  -0.00004   0.00000  -0.00010  -0.00010   2.07423
    R6        2.68353  -0.00010   0.00001  -0.00021  -0.00020   2.68333
    R7        2.07606  -0.00004   0.00000  -0.00011  -0.00010   2.07596
    R8        2.67745   0.00013   0.00002   0.00038   0.00041   2.67785
    R9        2.85687   0.00003  -0.00010  -0.00001  -0.00012   2.85676
   R10        2.07547   0.00002   0.00000   0.00010   0.00010   2.07557
   R11        2.65550  -0.00014  -0.00002  -0.00041  -0.00043   2.65507
   R12        2.53234   0.00005   0.00004   0.00019   0.00024   2.53258
   R13        2.08202   0.00008  -0.00001   0.00027   0.00026   2.08228
   R14        2.07317  -0.00011   0.00001  -0.00034  -0.00033   2.07284
   R15        2.07263  -0.00001   0.00000  -0.00005  -0.00006   2.07258
   R16        2.07961   0.00000   0.00000  -0.00001  -0.00001   2.07959
   R17        2.53969   0.00000   0.00000   0.00000   0.00001   2.53969
   R18        2.07109  -0.00001   0.00000  -0.00002  -0.00002   2.07107
   R19        2.07153   0.00000   0.00000  -0.00001  -0.00001   2.07152
   R20        2.07617  -0.00001   0.00000  -0.00004  -0.00004   2.07613
    A1        2.14535   0.00006   0.00001   0.00030   0.00030   2.14566
    A2        2.05780   0.00001   0.00000  -0.00007  -0.00007   2.05773
    A3        2.08003  -0.00006  -0.00001  -0.00022  -0.00023   2.07980
    A4        2.11110   0.00000  -0.00001  -0.00001  -0.00001   2.11109
    A5        2.08909   0.00002   0.00001   0.00017   0.00018   2.08927
    A6        2.08298  -0.00002   0.00000  -0.00017  -0.00017   2.08282
    A7        2.11052   0.00000   0.00001   0.00025   0.00026   2.11078
    A8        2.08893   0.00000   0.00001  -0.00014  -0.00013   2.08880
    A9        2.08373   0.00000  -0.00002  -0.00010  -0.00012   2.08361
   A10        2.06507   0.00000  -0.00001  -0.00038  -0.00039   2.06468
   A11        2.09889  -0.00004  -0.00001  -0.00024  -0.00027   2.09862
   A12        2.11681   0.00014   0.00001   0.00063   0.00062   2.11743
   A13        2.08382  -0.00004  -0.00001  -0.00036  -0.00037   2.08345
   A14        2.10682   0.00002   0.00000   0.00025   0.00025   2.10707
   A15        2.09251   0.00002   0.00001   0.00011   0.00012   2.09263
   A16        2.16428   0.00004   0.00004  -0.00026  -0.00024   2.16404
   A17        2.02441   0.00007  -0.00003   0.00109   0.00104   2.02545
   A18        2.08969   0.00010  -0.00004  -0.00086  -0.00091   2.08878
   A19        2.12796  -0.00002  -0.00002  -0.00004  -0.00006   2.12790
   A20        2.12376   0.00000   0.00000  -0.00005  -0.00005   2.12371
   A21        2.03135   0.00001   0.00002   0.00010   0.00011   2.03146
   A22        1.99696   0.00000   0.00000  -0.00003  -0.00003   1.99692
   A23        2.21032  -0.00001   0.00000  -0.00007  -0.00007   2.21025
   A24        2.07591   0.00002   0.00000   0.00010   0.00010   2.07601
   A25        2.14106  -0.00001   0.00000  -0.00010  -0.00011   2.14095
   A26        2.11554   0.00002   0.00000   0.00011   0.00012   2.11566
   A27        2.02659   0.00000   0.00000  -0.00001  -0.00001   2.02658
   A28        2.11483  -0.00001   0.00000  -0.00003  -0.00003   2.11480
   A29        2.07981  -0.00005  -0.00002  -0.00035  -0.00037   2.07944
   A30        2.08855   0.00006   0.00002   0.00038   0.00040   2.08895
    D1       -3.13753   0.00001   0.00000  -0.00039  -0.00039  -3.13793
    D2        0.00874  -0.00008   0.00005  -0.00019  -0.00013   0.00861
    D3        0.00666  -0.00013   0.00004  -0.00063  -0.00059   0.00607
    D4       -3.13025  -0.00022   0.00009  -0.00042  -0.00033  -3.13058
    D5       -3.13556  -0.00007   0.00008  -0.00158  -0.00150  -3.13706
    D6        0.00683  -0.00008   0.00008  -0.00195  -0.00187   0.00496
    D7        0.00340   0.00007   0.00004  -0.00134  -0.00130   0.00210
    D8       -3.13739   0.00006   0.00004  -0.00171  -0.00167  -3.13906
    D9       -0.00109   0.00013  -0.00004   0.00091   0.00087  -0.00022
   D10        3.13789   0.00021  -0.00004  -0.00007  -0.00011   3.13778
   D11       -3.14019   0.00000   0.00000   0.00069   0.00068  -3.13950
   D12       -0.00120   0.00008   0.00000  -0.00030  -0.00030  -0.00150
   D13        0.00361  -0.00029   0.00009  -0.00013  -0.00005   0.00356
   D14       -3.14090  -0.00017   0.00002   0.00079   0.00082  -3.14008
   D15        3.14053  -0.00021   0.00003  -0.00034  -0.00030   3.14022
   D16       -0.00398  -0.00009  -0.00003   0.00059   0.00056  -0.00342
   D17       -0.01912   0.00070  -0.00021   0.00063   0.00042  -0.01870
   D18       -3.08699  -0.00077   0.00048   0.00052   0.00100  -3.08599
   D19        3.12537   0.00058  -0.00014  -0.00030  -0.00044   3.12493
   D20        0.05751  -0.00089   0.00055  -0.00040   0.00014   0.05765
   D21       -3.12689  -0.00058   0.00011   0.00018   0.00029  -3.12660
   D22        0.02463  -0.00069   0.00021  -0.00034  -0.00013   0.02450
   D23       -0.05981   0.00089  -0.00059   0.00025  -0.00034  -0.06016
   D24        3.09171   0.00078  -0.00049  -0.00027  -0.00077   3.09094
   D25        2.09439   0.00430   0.00000   0.00000   0.00000   2.09440
   D26       -0.94127   0.00201   0.00086   0.00035   0.00121  -0.94006
   D27       -0.97125   0.00280   0.00071  -0.00006   0.00065  -0.97060
   D28        2.27627   0.00051   0.00158   0.00028   0.00186   2.27813
   D29       -0.01482   0.00028  -0.00008  -0.00044  -0.00052  -0.01535
   D30        3.12939   0.00021  -0.00008   0.00055   0.00047   3.12986
   D31        3.13675   0.00018   0.00001  -0.00096  -0.00095   3.13580
   D32       -0.00223   0.00010   0.00001   0.00003   0.00005  -0.00218
   D33        0.06533  -0.00118   0.00054   0.00054   0.00108   0.06641
   D34       -3.09258  -0.00117   0.00038   0.00056   0.00094  -3.09164
   D35        3.09726   0.00119  -0.00035   0.00030  -0.00005   3.09720
   D36       -0.06066   0.00120  -0.00051   0.00032  -0.00019  -0.06086
   D37        0.00029  -0.00001   0.00000  -0.00019  -0.00020   0.00009
   D38       -3.14145   0.00000   0.00000   0.00003   0.00003  -3.14142
   D39       -3.14048  -0.00001   0.00000  -0.00058  -0.00059  -3.14106
   D40        0.00097  -0.00001   0.00000  -0.00035  -0.00035   0.00062
         Item               Value     Threshold  Converged?
 Maximum Force            0.000147     0.000450     YES
 RMS     Force            0.000045     0.000300     YES
 Maximum Displacement     0.004972     0.001800     NO 
 RMS     Displacement     0.001470     0.001200     NO 
 Predicted change in Energy=-5.416417D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:19:49 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        0.254200   -1.396947    0.146284
      2          6           0       -0.550546   -0.856368   -0.893531
      3          6           0       -0.633932    0.529576   -1.095173
      4          6           0        0.086578    1.432143   -0.269028
      5          6           0        0.875180    0.898722    0.780555
      6          1           0       -1.119764   -1.530078   -1.546916
      7          1           0       -1.263370    0.924640   -1.904210
      8          1           0        1.428529    1.581620    1.439205
      9          6           0       -0.070403    2.924321   -0.453672
     10          6           0       -0.514424    3.754665    0.499985
     11          1           0       -0.739773    3.404673    1.514831
     12          1           0        0.104403    3.306924   -1.472119
     13          1           0       -0.657491    4.825419    0.310511
     14          6           0        0.379147   -2.868876    0.398361
     15          1           0        1.035266   -3.131848    1.241803
     16          6           0       -0.218917   -3.854468   -0.292377
     17          1           0       -0.883301   -3.662151   -1.142520
     18          1           0       -0.064214   -4.907361   -0.029436
     19          6           0        0.963799   -0.489564    0.977615
     20          1           0        1.589035   -0.885042    1.789831
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421639   0.000000
     3  C    2.457944   1.403016   0.000000
     4  C    2.864320   2.456261   1.419957   0.000000
     5  C    2.461303   2.813468   2.435579   1.417058   0.000000
     6  H    2.184589   1.097637   2.163858   3.444273   3.911010
     7  H    3.449248   2.168313   1.098548   2.180308   3.432497
     8  H    3.452905   3.911800   3.432727   2.177438   1.098346
     9  C    4.374777   3.836356   2.542419   1.511732   2.553526
    10  C    5.220631   4.817138   3.600002   2.519264   3.188437
    11  H    5.090821   4.898213   3.884522   2.784939   3.070346
    12  H    4.976753   4.254025   2.898429   2.227678   3.386454
    13  H    6.290944   5.808946   4.520040   3.521906   4.241340
    14  C    1.498576   2.565833   3.847915   4.362312   3.819282
    15  H    2.195475   3.500323   4.653355   4.900269   4.060034
    16  C    2.540802   3.075706   4.476222   5.295482   4.994102
    17  H    2.843603   2.836395   4.199405   5.258849   5.252813
    18  H    3.529203   4.170579   5.569620   6.345822   5.937100
    19  C    1.420558   2.434949   2.808531   2.452875   1.405000
    20  H    2.178319   3.432063   3.907170   3.444651   2.170263
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484738   0.000000
     8  H    5.009330   4.342392   0.000000
     9  C    4.705105   2.743348   2.762721   0.000000
    10  C    5.699540   3.788155   3.062568   1.340182   0.000000
    11  H    5.819834   4.256121   2.833863   2.133964   1.096900
    12  H    4.990067   2.780788   3.633977   1.101896   2.114855
    13  H    6.637475   4.526384   4.018415   2.131389   1.096760
    14  C    2.797002   4.731856   4.689506   5.872750   6.684317
    15  H    3.871276   5.624609   4.733963   6.385478   7.097598
    16  C    2.790732   5.150608   5.938309   6.782335   7.655983
    17  H    2.182931   4.665113   6.285459   6.672101   7.605463
    18  H    3.850062   6.242195   6.818509   7.843167   8.689861
    19  C    3.434701   3.907068   2.172290   3.843537   4.519597
    20  H    4.345980   5.005707   2.496622   4.722106   5.255010
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105489   0.000000
    13  H    1.864317   2.462535   0.000000
    14  C    6.469614   6.458690   7.764309   0.000000
    15  H    6.778748   7.049090   8.188457   1.100473   0.000000
    16  C    7.498829   7.265113   8.711846   1.343947   2.109233
    17  H    7.551299   7.046432   8.614008   2.144150   3.105981
    18  H    8.481218   8.341718   9.756770   2.129555   2.444862
    19  C    4.284372   4.599248   5.596665   2.517633   2.656420
    20  H    4.888827   5.515163   6.312260   2.708433   2.378052
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095963   0.000000
    18  H    1.096200   1.860218   0.000000
    19  C    3.786064   4.239347   4.646278   0.000000
    20  H    4.052378   4.735342   4.714023   1.098643   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.32D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.407892    0.234294   -0.020120
      2          6           0        0.846462   -1.071655   -0.001381
      3          6           0       -0.539188   -1.263145   -0.109834
      4          6           0       -1.420441   -0.158068   -0.245771
      5          6           0       -0.866968    1.146432   -0.246019
      6          1           0        1.503381   -1.944678    0.103956
      7          1           0       -0.950640   -2.281565   -0.091524
      8          1           0       -1.533804    2.014551   -0.335815
      9          6           0       -2.915554   -0.377355   -0.289142
     10          6           0       -3.775672    0.147087    0.594739
     11          1           0       -3.448076    0.831662    1.386717
     12          1           0       -3.277832   -1.093995   -1.043700
     13          1           0       -4.849123   -0.074252    0.554814
     14          6           0        2.880586    0.489714    0.087865
     15          1           0        3.160786    1.553619    0.062652
     16          6           0        3.848317   -0.435137    0.207609
     17          1           0        3.638435   -1.510372    0.238518
     18          1           0        4.903516   -0.147205    0.280461
     19          6           0        0.521300    1.337244   -0.144389
     20          1           0        0.932949    2.355768   -0.157419
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.3955056      0.6879108      0.6111265
 Leave Link  202 at Mon Sep  1 17:19:49 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0388724065 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=   20 SFac= 1.00D+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 17:19:49 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:19:50 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:19:50 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000011   -0.000014    0.000036 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:19:50 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302646690021    
 DIIS: error= 9.36D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302646690021     IErMin= 1 ErrMin= 9.36D-05
 ErrMax= 9.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-07 BMatP= 9.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=4.63D-05 MaxDP=6.50D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302649765120     Delta-E=       -0.000003075099 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302649765120     IErMin= 2 ErrMin= 1.42D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 9.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D+00 0.110D+01
 Coeff:     -0.104D+00 0.110D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=6.40D-06 MaxDP=7.83D-05 DE=-3.08D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302649808013     Delta-E=       -0.000000042893 Rises=F Damp=F
 DIIS: error= 9.92D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302649808013     IErMin= 3 ErrMin= 9.92D-06
 ErrMax= 9.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.573D-01 0.567D+00 0.490D+00
 Coeff:     -0.573D-01 0.567D+00 0.490D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=3.40D-05 DE=-4.29D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302649813907     Delta-E=       -0.000000005894 Rises=F Damp=F
 DIIS: error= 4.51D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302649813907     IErMin= 4 ErrMin= 4.51D-06
 ErrMax= 4.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-10 BMatP= 5.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-02 0.423D-01 0.269D+00 0.694D+00
 Coeff:     -0.587D-02 0.423D-01 0.269D+00 0.694D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=7.04D-07 MaxDP=1.45D-05 DE=-5.89D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302649814750     Delta-E=       -0.000000000844 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302649814750     IErMin= 5 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 7.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-03-0.136D-01 0.130D+00 0.424D+00 0.459D+00
 Coeff:      0.361D-03-0.136D-01 0.130D+00 0.424D+00 0.459D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.51D-07 MaxDP=5.48D-06 DE=-8.44D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302649814911     Delta-E=       -0.000000000160 Rises=F Damp=F
 DIIS: error= 2.03D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302649814911     IErMin= 6 ErrMin= 2.03D-07
 ErrMax= 2.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 1.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.874D-03-0.941D-02 0.266D-02 0.338D-01 0.123D+00 0.849D+00
 Coeff:      0.874D-03-0.941D-02 0.266D-02 0.338D-01 0.123D+00 0.849D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.83D-08 MaxDP=8.56D-07 DE=-1.60D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302649814911     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302649814911     IErMin= 7 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-13 BMatP= 1.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.513D-03-0.503D-02-0.479D-02-0.623D-03 0.517D-01 0.513D+00
 Coeff-Com:  0.445D+00
 Coeff:      0.513D-03-0.503D-02-0.479D-02-0.623D-03 0.517D-01 0.513D+00
 Coeff:      0.445D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=4.68D-07 DE=-1.14D-13 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302649814910     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.49D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -382.302649814911     IErMin= 8 ErrMin= 1.49D-08
 ErrMax= 1.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 7.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-03-0.156D-02-0.213D-02-0.225D-02 0.145D-01 0.163D+00
 Coeff-Com:  0.186D+00 0.642D+00
 Coeff:      0.165D-03-0.156D-02-0.213D-02-0.225D-02 0.145D-01 0.163D+00
 Coeff:      0.186D+00 0.642D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.18D-09 MaxDP=1.11D-07 DE= 6.82D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302649815     A.U. after    8 cycles
            NFock=  8  Conv=0.42D-08     -V/T= 2.0172
 KE= 3.758532458689D+02 PE=-1.776744657259D+03 EE= 5.725498891684D+02
 Leave Link  502 at Mon Sep  1 17:20:00 2014, MaxMem=   131072000 cpu:        10.5
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:20:00 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 17:20:01 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:20:04 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-3.95630583D-02-9.73311231D-03 1.16733277D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012339   -0.000017766   -0.000039605
      2        6           0.000010656   -0.000024417    0.000024079
      3        6           0.003137552    0.000022086   -0.002707340
      4        6          -0.002465002    0.000334061    0.004689440
      5        6           0.000010639   -0.000027126    0.000021481
      6        1          -0.000005846   -0.000001976   -0.000009411
      7        1          -0.000004449   -0.000001845   -0.000010127
      8        1          -0.000003609   -0.000004919   -0.000009412
      9        6          -0.004982969   -0.000895636   -0.003422710
     10        6           0.004341708    0.000605710    0.001391293
     11        1          -0.000009995   -0.000009398    0.000023870
     12        1          -0.000000143   -0.000023386    0.000023996
     13        1           0.000001249    0.000005386   -0.000001921
     14        6           0.000001092   -0.000001589    0.000005241
     15        1           0.000001655    0.000002813   -0.000000608
     16        6           0.000001740    0.000010107    0.000005299
     17        1          -0.000003207    0.000005000   -0.000007106
     18        1          -0.000005500   -0.000000185   -0.000000049
     19        6          -0.000018285    0.000032917    0.000024752
     20        1           0.000005055   -0.000009837   -0.000001163
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004982969 RMS     0.001315691
 Leave Link  716 at Mon Sep  1 17:20:04 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004331654 RMS     0.000680583
 Search for a local minimum.
 Step number   5 out of a maximum of  100 on scan point    11 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10314D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5
 DE= -5.31D-07 DEPred=-5.42D-07 R= 9.80D-01
 Trust test= 9.80D-01 RLast= 5.39D-03 DXMaxT set to 1.89D+00
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00238   0.01131   0.01740   0.01863   0.01950
     Eigenvalues ---    0.02081   0.02101   0.02250   0.02361   0.02470
     Eigenvalues ---    0.02720   0.02784   0.03011   0.03535   0.04185
     Eigenvalues ---    0.04320   0.12799   0.13401   0.14606   0.14946
     Eigenvalues ---    0.15858   0.15995   0.16015   0.16077   0.16081
     Eigenvalues ---    0.16244   0.17850   0.18871   0.21823   0.22300
     Eigenvalues ---    0.22751   0.23870   0.24683   0.30868   0.32927
     Eigenvalues ---    0.33610   0.33669   0.33883   0.34040   0.34078
     Eigenvalues ---    0.34105   0.34275   0.34522   0.34632   0.35615
     Eigenvalues ---    0.37049   0.40346   0.40557   0.43754   0.47251
     Eigenvalues ---    0.49962   0.57095   0.711811000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2
 RFO step:  Lambda=-1.33613553D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  8.69D-04 SmlDif=  1.00D-05
 RMS Error=  0.3160017245D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.94634    0.06250   -0.00661   -0.00223
 Iteration  1 RMS(Cart)=  0.00011809 RMS(Int)=  0.00000145
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000145
 Iteration  1 RMS(Cart)=  0.00000052 RMS(Int)=  0.00000026
 ITry= 1 IFail=0 DXMaxC= 4.84D-04 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68651   0.00000   0.00001  -0.00007  -0.00007   2.68644
    R2        2.83190  -0.00001   0.00000  -0.00003  -0.00003   2.83186
    R3        2.68447   0.00003   0.00000   0.00006   0.00006   2.68453
    R4        2.65132   0.00002  -0.00001   0.00008   0.00007   2.65139
    R5        2.07423   0.00001   0.00001   0.00002   0.00003   2.07426
    R6        2.68333  -0.00003   0.00002  -0.00007  -0.00005   2.68328
    R7        2.07596   0.00001   0.00001   0.00002   0.00002   2.07598
    R8        2.67785  -0.00001  -0.00001   0.00008   0.00007   2.67792
    R9        2.85676   0.00000  -0.00003   0.00001  -0.00002   2.85674
   R10        2.07557  -0.00001   0.00000  -0.00003  -0.00003   2.07555
   R11        2.65507  -0.00002   0.00001  -0.00008  -0.00007   2.65499
   R12        2.53258  -0.00006   0.00001  -0.00009  -0.00008   2.53250
   R13        2.08228  -0.00003  -0.00001  -0.00006  -0.00008   2.08220
   R14        2.07284   0.00003   0.00002   0.00005   0.00007   2.07291
   R15        2.07258   0.00001   0.00000   0.00001   0.00001   2.07259
   R16        2.07959   0.00000   0.00000   0.00000   0.00000   2.07960
   R17        2.53969  -0.00001   0.00000  -0.00002  -0.00002   2.53967
   R18        2.07107   0.00001   0.00000   0.00002   0.00002   2.07109
   R19        2.07152   0.00000   0.00000   0.00000   0.00000   2.07152
   R20        2.07613   0.00001   0.00000   0.00001   0.00001   2.07615
    A1        2.14566   0.00000  -0.00001   0.00007   0.00006   2.14572
    A2        2.05773   0.00002   0.00000   0.00000   0.00001   2.05773
    A3        2.07980  -0.00002   0.00001  -0.00007  -0.00007   2.07973
    A4        2.11109  -0.00001   0.00000  -0.00001  -0.00001   2.11108
    A5        2.08927   0.00001  -0.00001   0.00005   0.00005   2.08931
    A6        2.08282   0.00000   0.00001  -0.00005  -0.00004   2.08278
    A7        2.11078  -0.00005  -0.00001   0.00002   0.00001   2.11079
    A8        2.08880   0.00002   0.00001  -0.00006  -0.00005   2.08874
    A9        2.08361   0.00003   0.00000   0.00004   0.00004   2.08365
   A10        2.06468   0.00009   0.00001  -0.00003  -0.00002   2.06465
   A11        2.09862   0.00001   0.00003  -0.00002   0.00000   2.09862
   A12        2.11743   0.00000  -0.00004   0.00005   0.00000   2.11743
   A13        2.08345   0.00002   0.00001  -0.00006  -0.00005   2.08340
   A14        2.10707  -0.00004  -0.00001   0.00003   0.00001   2.10708
   A15        2.09263   0.00002   0.00000   0.00004   0.00004   2.09267
   A16        2.16404   0.00008   0.00006   0.00004   0.00010   2.16414
   A17        2.02545  -0.00009  -0.00007  -0.00005  -0.00013   2.02531
   A18        2.08878   0.00022   0.00001   0.00003   0.00003   2.08881
   A19        2.12790   0.00000   0.00000   0.00002   0.00002   2.12792
   A20        2.12371   0.00000   0.00000  -0.00002  -0.00002   2.12369
   A21        2.03146   0.00000   0.00000   0.00001   0.00001   2.03147
   A22        1.99692   0.00000   0.00000   0.00000   0.00000   1.99693
   A23        2.21025  -0.00001   0.00000  -0.00008  -0.00007   2.21018
   A24        2.07601   0.00001  -0.00001   0.00007   0.00007   2.07607
   A25        2.14095   0.00000   0.00000  -0.00004  -0.00003   2.14092
   A26        2.11566   0.00000   0.00000   0.00003   0.00002   2.11568
   A27        2.02658   0.00000   0.00000   0.00001   0.00001   2.02659
   A28        2.11480   0.00000   0.00000  -0.00001   0.00000   2.11480
   A29        2.07944   0.00000   0.00001  -0.00008  -0.00007   2.07936
   A30        2.08895   0.00001  -0.00001   0.00009   0.00007   2.08902
    D1       -3.13793   0.00002   0.00003   0.00003   0.00006  -3.13786
    D2        0.00861  -0.00008   0.00002  -0.00004  -0.00002   0.00860
    D3        0.00607  -0.00012   0.00005   0.00012   0.00016   0.00623
    D4       -3.13058  -0.00021   0.00004   0.00004   0.00008  -3.13049
    D5       -3.13706  -0.00007   0.00010  -0.00032  -0.00022  -3.13728
    D6        0.00496  -0.00007   0.00012  -0.00033  -0.00022   0.00475
    D7        0.00210   0.00007   0.00009  -0.00041  -0.00032   0.00178
    D8       -3.13906   0.00007   0.00010  -0.00042  -0.00032  -3.13938
    D9       -0.00022   0.00011  -0.00007  -0.00020  -0.00027  -0.00049
   D10        3.13778   0.00022   0.00000   0.00007   0.00007   3.13785
   D11       -3.13950  -0.00002  -0.00006  -0.00011  -0.00017  -3.13968
   D12       -0.00150   0.00009   0.00002   0.00015   0.00017  -0.00134
   D13        0.00356  -0.00029   0.00003   0.00003   0.00006   0.00362
   D14       -3.14008  -0.00019  -0.00004   0.00001  -0.00004  -3.14012
   D15        3.14022  -0.00019   0.00004   0.00011   0.00014   3.14037
   D16       -0.00342  -0.00010  -0.00004   0.00008   0.00005  -0.00337
   D17       -0.01870   0.00068  -0.00008  -0.00011  -0.00019  -0.01889
   D18       -3.08599  -0.00078   0.00008   0.00005   0.00013  -3.08586
   D19        3.12493   0.00059  -0.00001  -0.00008  -0.00009   3.12484
   D20        0.05765  -0.00088   0.00015   0.00007   0.00023   0.05788
   D21       -3.12660  -0.00059   0.00000   0.00001   0.00001  -3.12659
   D22        0.02450  -0.00069   0.00006   0.00003   0.00009   0.02458
   D23       -0.06016   0.00089  -0.00017  -0.00015  -0.00031  -0.06047
   D24        3.09094   0.00080  -0.00011  -0.00013  -0.00024   3.09070
   D25        2.09440   0.00433   0.00000   0.00000   0.00000   2.09440
   D26       -0.94006   0.00200   0.00019  -0.00017   0.00003  -0.94003
   D27       -0.97060   0.00281   0.00017   0.00017   0.00033  -0.97027
   D28        2.27813   0.00048   0.00036   0.00000   0.00036   2.27849
   D29       -0.01535   0.00030   0.00002   0.00012   0.00014  -0.01520
   D30        3.12986   0.00019  -0.00005  -0.00014  -0.00019   3.12966
   D31        3.13580   0.00020   0.00008   0.00014   0.00022   3.13602
   D32       -0.00218   0.00010   0.00000  -0.00012  -0.00012  -0.00230
   D33        0.06641  -0.00120   0.00009  -0.00021  -0.00012   0.06630
   D34       -3.09164  -0.00120   0.00006  -0.00002   0.00004  -3.09160
   D35        3.09720   0.00119  -0.00012  -0.00004  -0.00015   3.09705
   D36       -0.06086   0.00120  -0.00014   0.00015   0.00001  -0.06085
   D37        0.00009   0.00000   0.00002   0.00005   0.00006   0.00015
   D38       -3.14142   0.00000   0.00000   0.00006   0.00007  -3.14135
   D39       -3.14106   0.00000   0.00003   0.00004   0.00007  -3.14099
   D40        0.00062   0.00000   0.00002   0.00005   0.00007   0.00069
         Item               Value     Threshold  Converged?
 Maximum Force            0.000057     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.000484     0.001800     YES
 RMS     Displacement     0.000118     0.001200     YES
 Predicted change in Energy=-3.394480D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4216         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4986         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4206         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.403          -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0976         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.42           -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0985         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4171         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.5117         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.0983         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.405          -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3402         -DE/DX =   -0.0001              !
 ! R13   R(9,12)                 1.1019         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.0969         -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0968         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1005         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3439         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0986         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9372         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8991         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1636         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.9565         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7063         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3367         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9386         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6794         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.3819         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.2972         -DE/DX =    0.0001              !
 ! A11   A(3,4,9)              120.242          -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              121.3198         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.3727         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.7262         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.8988         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             123.9902         -DE/DX =    0.0001              !
 ! A17   A(4,9,12)             116.0496         -DE/DX =   -0.0001              !
 ! A18   A(10,9,12)            119.6781         -DE/DX =    0.0002              !
 ! A19   A(9,10,11)            121.9199         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.6797         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.3942         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4153         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6382         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9465         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6674         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2183         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1143         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1691         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1429         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6878         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)          -179.79           -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.4935         -DE/DX =   -0.0001              !
 ! D3    D(19,1,2,3)             0.3477         -DE/DX =   -0.0001              !
 ! D4    D(19,1,2,6)          -179.3688         -DE/DX =   -0.0002              !
 ! D5    D(2,1,14,15)         -179.7401         -DE/DX =   -0.0001              !
 ! D6    D(2,1,14,16)            0.2843         -DE/DX =   -0.0001              !
 ! D7    D(19,1,14,15)           0.1206         -DE/DX =    0.0001              !
 ! D8    D(19,1,14,16)        -179.855          -DE/DX =    0.0001              !
 ! D9    D(2,1,19,5)            -0.0127         -DE/DX =    0.0001              !
 ! D10   D(2,1,19,20)          179.7816         -DE/DX =    0.0002              !
 ! D11   D(14,1,19,5)         -179.8804         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.0861         -DE/DX =    0.0001              !
 ! D13   D(1,2,3,4)              0.204          -DE/DX =   -0.0003              !
 ! D14   D(1,2,3,7)           -179.9135         -DE/DX =   -0.0002              !
 ! D15   D(6,2,3,4)            179.9216         -DE/DX =   -0.0002              !
 ! D16   D(6,2,3,7)             -0.196          -DE/DX =   -0.0001              !
 ! D17   D(2,3,4,5)             -1.0717         -DE/DX =    0.0007              !
 ! D18   D(2,3,4,9)           -176.814          -DE/DX =   -0.0008              !
 ! D19   D(7,3,4,5)            179.0455         -DE/DX =    0.0006              !
 ! D20   D(7,3,4,9)              3.3032         -DE/DX =   -0.0009              !
 ! D21   D(3,4,5,8)           -179.1411         -DE/DX =   -0.0006              !
 ! D22   D(3,4,5,19)             1.4035         -DE/DX =   -0.0007              !
 ! D23   D(9,4,5,8)             -3.4468         -DE/DX =    0.0009              !
 ! D24   D(9,4,5,19)           177.0977         -DE/DX =    0.0008              !
 ! D25   D(3,4,9,10)           120.0            -DE/DX =    0.0043              !
 ! D26   D(3,4,9,12)           -53.8613         -DE/DX =    0.002               !
 ! D27   D(5,4,9,10)           -55.6113         -DE/DX =    0.0028              !
 ! D28   D(5,4,9,12)           130.5273         -DE/DX =    0.0005              !
 ! D29   D(4,5,19,1)            -0.8793         -DE/DX =    0.0003              !
 ! D30   D(4,5,19,20)          179.3275         -DE/DX =    0.0002              !
 ! D31   D(8,5,19,1)           179.6681         -DE/DX =    0.0002              !
 ! D32   D(8,5,19,20)           -0.1251         -DE/DX =    0.0001              !
 ! D33   D(4,9,10,11)            3.8052         -DE/DX =   -0.0012              !
 ! D34   D(4,9,10,13)         -177.1382         -DE/DX =   -0.0012              !
 ! D35   D(12,9,10,11)         177.4566         -DE/DX =    0.0012              !
 ! D36   D(12,9,10,13)          -3.4868         -DE/DX =    0.0012              !
 ! D37   D(1,14,16,17)           0.0051         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)        -179.99           -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -179.9695         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0353         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.03164254 RMS(Int)=  0.04690526
 Iteration  2 RMS(Cart)=  0.01435228 RMS(Int)=  0.04414789
 Iteration  3 RMS(Cart)=  0.00642853 RMS(Int)=  0.04315960
 Iteration  4 RMS(Cart)=  0.00289419 RMS(Int)=  0.04276947
 Iteration  5 RMS(Cart)=  0.00130507 RMS(Int)=  0.04260509
 Iteration  6 RMS(Cart)=  0.00058885 RMS(Int)=  0.04253330
 Iteration  7 RMS(Cart)=  0.00026575 RMS(Int)=  0.04250140
 Iteration  8 RMS(Cart)=  0.00011994 RMS(Int)=  0.04248710
 Iteration  9 RMS(Cart)=  0.00005414 RMS(Int)=  0.04248066
 Iteration 10 RMS(Cart)=  0.00002444 RMS(Int)=  0.04247776
 Iteration 11 RMS(Cart)=  0.00001103 RMS(Int)=  0.04247645
 Iteration 12 RMS(Cart)=  0.00000498 RMS(Int)=  0.04247586
 Iteration 13 RMS(Cart)=  0.00000225 RMS(Int)=  0.04247560
 Iteration 14 RMS(Cart)=  0.00000101 RMS(Int)=  0.04247548
 Iteration 15 RMS(Cart)=  0.00000046 RMS(Int)=  0.04247542
 Iteration  1 RMS(Cart)=  0.03171641 RMS(Int)=  0.03035971
 Iteration  2 RMS(Cart)=  0.03181586 RMS(Int)=  0.02831321
 Iteration  3 RMS(Cart)=  0.02880697 RMS(Int)=  0.03217477
 Iteration  4 RMS(Cart)=  0.01592055 RMS(Int)=  0.03608676
 Iteration  5 RMS(Cart)=  0.00877156 RMS(Int)=  0.03861431
 Iteration  6 RMS(Cart)=  0.00482358 RMS(Int)=  0.04009335
 Iteration  7 RMS(Cart)=  0.00264961 RMS(Int)=  0.04092939
 Iteration  8 RMS(Cart)=  0.00145453 RMS(Int)=  0.04139496
 Iteration  9 RMS(Cart)=  0.00079820 RMS(Int)=  0.04165237
 Iteration 10 RMS(Cart)=  0.00043794 RMS(Int)=  0.04179417
 Iteration 11 RMS(Cart)=  0.00024025 RMS(Int)=  0.04187213
 Iteration 12 RMS(Cart)=  0.00013180 RMS(Int)=  0.04191494
 Iteration 13 RMS(Cart)=  0.00007230 RMS(Int)=  0.04193844
 Iteration 14 RMS(Cart)=  0.00003966 RMS(Int)=  0.04195134
 Iteration 15 RMS(Cart)=  0.00002175 RMS(Int)=  0.04195842
 Iteration 16 RMS(Cart)=  0.00001193 RMS(Int)=  0.04196230
 Iteration 17 RMS(Cart)=  0.00000655 RMS(Int)=  0.04196443
 Iteration 18 RMS(Cart)=  0.00000359 RMS(Int)=  0.04196559
 Iteration 19 RMS(Cart)=  0.00000197 RMS(Int)=  0.04196623
 Iteration 20 RMS(Cart)=  0.00000108 RMS(Int)=  0.04196659
 Iteration 21 RMS(Cart)=  0.00000059 RMS(Int)=  0.04196678
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:20:04 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        0.207974   -1.405189    0.153658
      2          6           0       -0.568371   -0.894783   -0.922290
      3          6           0       -0.717909    0.487529   -1.111888
      4          6           0       -0.129418    1.416859   -0.212518
      5          6           0        0.679408    0.912464    0.836293
      6          1           0       -1.054299   -1.589360   -1.620249
      7          1           0       -1.305810    0.858941   -1.962552
      8          1           0        1.187541    1.615542    1.510137
      9          6           0       -0.258308    2.902556   -0.461182
     10          6           0       -0.281873    3.826036    0.518700
     11          1           0       -0.280594    3.549243    1.582739
     12          1           0       -0.164418    3.231163   -1.509158
     13          1           0       -0.288218    4.901318    0.298439
     14          6           0        0.403044   -2.871601    0.393952
     15          1           0        1.033079   -3.109896    1.264296
     16          6           0       -0.106534   -3.878924   -0.335929
     17          1           0       -0.740504   -3.711431   -1.214220
     18          1           0        0.094225   -4.925477   -0.078468
     19          6           0        0.834411   -0.471606    1.022265
     20          1           0        1.456574   -0.843383    1.847974
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421580   0.000000
     3  C    2.457895   1.403245   0.000000
     4  C    2.865636   2.457671   1.420860   0.000000
     5  C    2.461657   2.813487   2.434846   1.417258   0.000000
     6  H    2.184949   1.098049   2.164499   3.445935   3.911453
     7  H    3.449083   2.168297   1.098728   2.181235   3.431835
     8  H    3.453172   3.911733   3.431934   2.177475   1.098446
     9  C    4.376313   3.837779   2.543032   1.511867   2.554060
    10  C    5.266774   4.944155   3.740932   2.522312   3.084449
    11  H    5.179514   5.109535   4.101994   2.791570   2.903685
    12  H    4.939574   4.187006   2.826960   2.230291   3.404343
    13  H    6.327653   5.929877   4.653513   3.525301   4.139631
    14  C    1.498719   2.565920   3.848096   4.363738   3.819842
    15  H    2.195528   3.500361   4.653351   4.901417   4.060499
    16  C    2.541255   3.076070   4.476807   5.297270   4.994918
    17  H    2.844197   2.836962   4.200267   5.260816   5.253680
    18  H    3.529767   4.171039   5.570292   6.347694   5.938079
    19  C    1.420731   2.434783   2.807890   2.453560   1.405083
    20  H    2.178378   3.431822   3.906467   3.445242   2.170365
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484876   0.000000
     8  H    5.009647   4.341521   0.000000
     9  C    4.706841   2.743671   2.762785   0.000000
    10  C    5.873522   4.001088   2.833444   1.346677   0.000000
    11  H    6.104343   4.567043   2.428969   2.143902   1.099452
    12  H    4.903231   2.671287   3.681598   1.102294   2.116573
    13  H    6.811545   4.742191   3.800315   2.138449   1.097628
    14  C    2.797319   4.731832   4.689964   5.874482   6.733722
    15  H    3.871664   5.624466   4.734350   6.387061   7.098744
    16  C    2.791029   5.150877   5.939002   6.784335   7.754195
    17  H    2.183234   4.665605   6.286185   6.674159   7.747693
    18  H    3.850439   6.242545   6.819380   7.845308   8.779923
    19  C    3.435038   3.906409   2.172304   3.844427   4.468712
    20  H    4.346210   5.004875   2.496563   4.722826   5.156805
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.110386   0.000000
    13  H    1.864830   2.464173   0.000000
    14  C    6.565654   6.417754   7.804180   0.000000
    15  H    6.794945   7.023893   8.176690   1.100558   0.000000
    16  C    7.673933   7.206466   8.805003   1.344282   2.109701
    17  H    7.794349   6.972694   8.756262   2.144582   3.106523
    18  H    8.644130   8.285201   9.841454   2.130013   2.445566
    19  C    4.210058   4.595243   5.536472   2.518101   2.656807
    20  H    4.731095   5.522669   6.200560   2.708833   2.378468
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096069   0.000000
    18  H    1.096296   1.860273   0.000000
    19  C    3.786804   4.240128   4.647199   0.000000
    20  H    4.053054   4.736020   4.714941   1.098681   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.86D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.410360    0.240241   -0.011133
      2          6           0        0.891133   -1.082430    0.031678
      3          6           0       -0.491612   -1.316591   -0.016091
      4          6           0       -1.414526   -0.237646   -0.070402
      5          6           0       -0.899179    1.079852   -0.155470
      6          1           0        1.579440   -1.935471    0.096992
      7          1           0       -0.868867   -2.348430   -0.002331
      8          1           0       -1.594394    1.924699   -0.252910
      9          6           0       -2.898172   -0.509787   -0.172761
     10          6           0       -3.844927    0.305066    0.330438
     11          1           0       -3.593872    1.198705    0.919653
     12          1           0       -3.197039   -1.338114   -0.835788
     13          1           0       -4.913818    0.121364    0.161582
     14          6           0        2.877948    0.541303    0.030174
     15          1           0        3.123702    1.613117   -0.015086
     16          6           0        3.878281   -0.352788    0.114020
     17          1           0        3.703247   -1.433732    0.161895
     18          1           0        4.926409   -0.032326    0.138407
     19          6           0        0.485655    1.313918   -0.114161
     20          1           0        0.865425    2.343355   -0.170166
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.5602034      0.6853750      0.6016152
 Leave Link  202 at Mon Sep  1 17:20:04 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.7981945043 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=   20 SFac= 1.00D+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 17:20:04 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:20:04 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:20:04 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999686    0.024536    0.000857   -0.005006 Ang=   2.87 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.202770966182    
 Leave Link  401 at Mon Sep  1 17:20:05 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.224143102034    
 DIIS: error= 2.27D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.224143102034     IErMin= 1 ErrMin= 2.27D-02
 ErrMax= 2.27D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-02 BMatP= 2.48D-02
 IDIUse=3 WtCom= 7.73D-01 WtEn= 2.27D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.79D-03 MaxDP=1.45D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.250604867588     Delta-E=       -0.026461765554 Rises=F Damp=F
 DIIS: error= 1.73D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.250604867588     IErMin= 2 ErrMin= 1.73D-02
 ErrMax= 1.73D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-02 BMatP= 2.48D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.000D+00 0.100D+01
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=7.79D-03 MaxDP=9.51D-02 DE=-2.65D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.279778470190     Delta-E=       -0.029173602602 Rises=F Damp=F
 DIIS: error= 1.06D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.279778470190     IErMin= 3 ErrMin= 1.06D-02
 ErrMax= 1.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-02 BMatP= 2.48D-02
 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01
 Coeff-Com:  0.762D-01 0.369D+00 0.554D+00
 Coeff-En:   0.000D+00 0.239D+00 0.761D+00
 Coeff:      0.681D-01 0.356D+00 0.576D+00
 Gap=     0.202 Goal=   None    Shift=    0.000
 RMSDP=3.85D-03 MaxDP=6.59D-02 DE=-2.92D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.298878187239     Delta-E=       -0.019099717050 Rises=F Damp=F
 DIIS: error= 8.04D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.298878187239     IErMin= 4 ErrMin= 8.04D-03
 ErrMax= 8.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-03 BMatP= 1.84D-02
 IDIUse=3 WtCom= 9.20D-01 WtEn= 8.04D-02
 Coeff-Com:  0.689D-02 0.189D+00 0.372D+00 0.432D+00
 Coeff-En:   0.000D+00 0.000D+00 0.962D-01 0.904D+00
 Coeff:      0.634D-02 0.174D+00 0.350D+00 0.470D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.58D-03 MaxDP=3.73D-02 DE=-1.91D-02 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.303714310570     Delta-E=       -0.004836123331 Rises=F Damp=F
 DIIS: error= 2.08D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.303714310570     IErMin= 5 ErrMin= 2.08D-03
 ErrMax= 2.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 4.06D-03
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02
 Coeff-Com: -0.169D-02 0.136D-01 0.440D-01 0.221D+00 0.723D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.317D-01 0.968D+00
 Coeff:     -0.166D-02 0.133D-01 0.430D-01 0.217D+00 0.728D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=3.57D-04 MaxDP=7.70D-03 DE=-4.84D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.304012301963     Delta-E=       -0.000297991393 Rises=F Damp=F
 DIIS: error= 4.12D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.304012301963     IErMin= 6 ErrMin= 4.12D-04
 ErrMax= 4.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 2.48D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03
 Coeff-Com: -0.108D-02-0.480D-03 0.845D-02 0.105D+00 0.415D+00 0.474D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.107D-02-0.478D-03 0.841D-02 0.104D+00 0.413D+00 0.476D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=8.30D-05 MaxDP=1.53D-03 DE=-2.98D-04 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.304030918575     Delta-E=       -0.000018616612 Rises=F Damp=F
 DIIS: error= 6.83D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.304030918575     IErMin= 7 ErrMin= 6.83D-05
 ErrMax= 6.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.55D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-03-0.395D-03 0.384D-02 0.518D-01 0.206D+00 0.249D+00
 Coeff-Com:  0.491D+00
 Coeff:     -0.558D-03-0.395D-03 0.384D-02 0.518D-01 0.206D+00 0.249D+00
 Coeff:      0.491D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=2.24D-04 DE=-1.86D-05 OVMax= 0.00D+00

 Cycle   8  Pass 0  IDiag  1:
 E= -382.304031120120     Delta-E=       -0.000000201545 Rises=F Damp=F
 DIIS: error= 2.50D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.304031120120     IErMin= 8 ErrMin= 2.50D-05
 ErrMax= 2.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 1.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-03-0.121D-03 0.527D-03 0.907D-02 0.355D-01 0.490D-01
 Coeff-Com:  0.292D+00 0.614D+00
 Coeff:     -0.110D-03-0.121D-03 0.527D-03 0.907D-02 0.355D-01 0.490D-01
 Coeff:      0.292D+00 0.614D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=4.16D-06 MaxDP=1.05D-04 DE=-2.02D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -382.304025902510     Delta-E=        0.000005217610 Rises=F Damp=F
 DIIS: error= 5.53D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.304025902510     IErMin= 1 ErrMin= 5.53D-06
 ErrMax= 5.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 2.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=4.16D-06 MaxDP=1.05D-04 DE= 5.22D-06 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.304025901289     Delta-E=        0.000000001221 Rises=F Damp=F
 DIIS: error= 8.74D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.304025902510     IErMin= 1 ErrMin= 5.53D-06
 ErrMax= 8.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-09 BMatP= 2.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.554D+00 0.446D+00
 Coeff:      0.554D+00 0.446D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=4.24D-05 DE= 1.22D-09 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.304025906685     Delta-E=       -0.000000005396 Rises=F Damp=F
 DIIS: error= 2.87D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.304025906685     IErMin= 3 ErrMin= 2.87D-06
 ErrMax= 2.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 2.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D+00 0.252D+00 0.555D+00
 Coeff:      0.193D+00 0.252D+00 0.555D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=4.78D-07 MaxDP=1.06D-05 DE=-5.40D-09 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.304025907120     Delta-E=       -0.000000000435 Rises=F Damp=F
 DIIS: error= 6.30D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.304025907120     IErMin= 4 ErrMin= 6.30D-07
 ErrMax= 6.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 3.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-02 0.477D-01 0.267D+00 0.689D+00
 Coeff:     -0.417D-02 0.477D-01 0.267D+00 0.689D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=1.90D-06 DE=-4.35D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.304025907149     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.304025907149     IErMin= 5 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 3.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.863D-02 0.176D-01 0.124D+00 0.370D+00 0.497D+00
 Coeff:     -0.863D-02 0.176D-01 0.124D+00 0.370D+00 0.497D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=3.62D-08 MaxDP=6.19D-07 DE=-2.96D-11 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.304025907162     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 3.54D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.304025907162     IErMin= 6 ErrMin= 3.54D-08
 ErrMax= 3.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-14 BMatP= 2.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-02 0.421D-02 0.327D-01 0.105D+00 0.205D+00 0.656D+00
 Coeff:     -0.305D-02 0.421D-02 0.327D-01 0.105D+00 0.205D+00 0.656D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=9.31D-09 MaxDP=1.75D-07 DE=-1.28D-11 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.304025907     A.U. after   14 cycles
            NFock= 14  Conv=0.93D-08     -V/T= 2.0172
 KE= 3.758391409815D+02 PE=-1.776257894866D+03 EE= 5.723165334736D+02
 Leave Link  502 at Mon Sep  1 17:20:17 2014, MaxMem=   131072000 cpu:        12.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:20:17 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 17:20:17 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:20:21 2014, MaxMem=   131072000 cpu:         3.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-2.18459348D-02 1.68844071D-02-4.34938789D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000088139   -0.000487323   -0.000029038
      2        6          -0.000337748    0.000411789   -0.000744586
      3        6          -0.001141889   -0.001186889    0.001005163
      4        6           0.003128367    0.003995691   -0.008976476
      5        6          -0.003319017   -0.000971067    0.004181017
      6        1           0.000419473    0.000160221    0.000035376
      7        1          -0.000461751    0.000058197    0.000542195
      8        1          -0.000268471   -0.000444232    0.000092948
      9        6           0.012856570    0.002153993    0.009074676
     10        6           0.000079690   -0.002535894   -0.002574107
     11        1          -0.001894856    0.000272247   -0.002235998
     12        1          -0.008437409   -0.001875480   -0.000267918
     13        1          -0.000677247   -0.000809624   -0.000102802
     14        6          -0.000040537    0.000034861   -0.000072502
     15        1          -0.000050352    0.000010723   -0.000064510
     16        6           0.000022548    0.000207327    0.000114745
     17        1           0.000025588    0.000014767    0.000084931
     18        1           0.000013689    0.000065661    0.000007407
     19        6          -0.000028985    0.000889228    0.000088181
     20        1           0.000200474    0.000035805   -0.000158700
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012856570 RMS     0.002864815
 Leave Link  716 at Mon Sep  1 17:20:21 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005751273 RMS     0.001381469
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point    12 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13475D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00238   0.01155   0.01739   0.01859   0.01950
     Eigenvalues ---    0.02080   0.02101   0.02250   0.02376   0.02486
     Eigenvalues ---    0.02720   0.02785   0.03010   0.03535   0.04184
     Eigenvalues ---    0.04306   0.12742   0.13397   0.14590   0.14891
     Eigenvalues ---    0.15859   0.15996   0.16015   0.16076   0.16081
     Eigenvalues ---    0.16241   0.17844   0.18860   0.21817   0.22285
     Eigenvalues ---    0.22729   0.23858   0.24659   0.30877   0.32942
     Eigenvalues ---    0.33617   0.33669   0.33884   0.34040   0.34078
     Eigenvalues ---    0.34105   0.34275   0.34522   0.34641   0.35614
     Eigenvalues ---    0.37048   0.40342   0.40550   0.43749   0.47245
     Eigenvalues ---    0.49955   0.57095   0.711821000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.88547861D-03 EMin= 2.38087519D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05633802 RMS(Int)=  0.01190628
 Iteration  2 RMS(Cart)=  0.01722273 RMS(Int)=  0.00135589
 Iteration  3 RMS(Cart)=  0.00037957 RMS(Int)=  0.00129731
 Iteration  4 RMS(Cart)=  0.00000062 RMS(Int)=  0.00129731
 Iteration  1 RMS(Cart)=  0.00006233 RMS(Int)=  0.00003054
 Iteration  2 RMS(Cart)=  0.00003428 RMS(Int)=  0.00003411
 Iteration  3 RMS(Cart)=  0.00001886 RMS(Int)=  0.00003856
 Iteration  4 RMS(Cart)=  0.00001037 RMS(Int)=  0.00004153
 Iteration  5 RMS(Cart)=  0.00000570 RMS(Int)=  0.00004328
 Iteration  6 RMS(Cart)=  0.00000314 RMS(Int)=  0.00004428
 Iteration  7 RMS(Cart)=  0.00000173 RMS(Int)=  0.00004483
 Iteration  8 RMS(Cart)=  0.00000095 RMS(Int)=  0.00004514
 ITry= 1 IFail=0 DXMaxC= 4.64D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68640   0.00016   0.00000  -0.00122  -0.00141   2.68499
    R2        2.83217  -0.00032   0.00000  -0.00134  -0.00134   2.83083
    R3        2.68479   0.00027   0.00000   0.00332   0.00314   2.68793
    R4        2.65175  -0.00064   0.00000  -0.00146  -0.00147   2.65028
    R5        2.07501  -0.00031   0.00000  -0.00047  -0.00047   2.07454
    R6        2.68504   0.00031   0.00000   0.00123   0.00140   2.68644
    R7        2.07629  -0.00015   0.00000  -0.00067  -0.00067   2.07563
    R8        2.67823   0.00120   0.00000   0.00481   0.00500   2.68323
    R9        2.85702  -0.00355   0.00000  -0.02052  -0.02052   2.83650
   R10        2.07576  -0.00035   0.00000  -0.00091  -0.00091   2.07485
   R11        2.65522  -0.00077   0.00000  -0.00413  -0.00412   2.65110
   R12        2.54485  -0.00564   0.00000  -0.00665  -0.00665   2.53820
   R13        2.08303  -0.00102   0.00000  -0.00320  -0.00320   2.07983
   R14        2.07766  -0.00223   0.00000  -0.00602  -0.00602   2.07165
   R15        2.07422  -0.00077   0.00000  -0.00303  -0.00303   2.07118
   R16        2.07975  -0.00008   0.00000  -0.00048  -0.00048   2.07928
   R17        2.54033  -0.00035   0.00000  -0.00001  -0.00001   2.54032
   R18        2.07127  -0.00008   0.00000  -0.00027  -0.00027   2.07100
   R19        2.07170  -0.00006   0.00000  -0.00011  -0.00011   2.07159
   R20        2.07621  -0.00002   0.00000  -0.00032  -0.00032   2.07588
    A1        2.14567   0.00004   0.00000   0.00090   0.00103   2.14671
    A2        2.05737   0.00010   0.00000   0.00036   0.00005   2.05742
    A3        2.08006  -0.00014   0.00000  -0.00115  -0.00101   2.07905
    A4        2.11081  -0.00014   0.00000  -0.00060  -0.00072   2.11009
    A5        2.08939   0.00002   0.00000   0.00023   0.00028   2.08967
    A6        2.08297   0.00012   0.00000   0.00039   0.00044   2.08342
    A7        2.11139   0.00037   0.00000   0.00254   0.00280   2.11419
    A8        2.08820  -0.00005   0.00000   0.00029   0.00015   2.08835
    A9        2.08356  -0.00032   0.00000  -0.00276  -0.00290   2.08065
   A10        2.06237  -0.00034   0.00000  -0.00014  -0.00170   2.06067
   A11        2.09824  -0.00022   0.00000  -0.00124  -0.00353   2.09471
   A12        2.11777   0.00077   0.00000   0.01226   0.00996   2.12773
   A13        2.08309   0.00033   0.00000   0.00015  -0.00003   2.08306
   A14        2.10770  -0.00008   0.00000  -0.00030  -0.00002   2.10768
   A15        2.09240  -0.00025   0.00000   0.00017   0.00000   2.09239
   A16        2.15999   0.00320   0.00000   0.02956   0.02285   2.18284
   A17        2.02869  -0.00253   0.00000  -0.00692  -0.01362   2.01507
   A18        2.08155   0.00018   0.00000   0.00974   0.00299   2.08455
   A19        2.13121  -0.00018   0.00000   0.00134   0.00128   2.13248
   A20        2.12454  -0.00016   0.00000  -0.00453  -0.00459   2.11995
   A21        2.02734   0.00036   0.00000   0.00347   0.00341   2.03074
   A22        1.99672   0.00004   0.00000   0.00006   0.00006   1.99677
   A23        2.21030  -0.00007   0.00000  -0.00076  -0.00076   2.20954
   A24        2.07617   0.00003   0.00000   0.00070   0.00070   2.07687
   A25        2.14102  -0.00002   0.00000  -0.00082  -0.00082   2.14019
   A26        2.11579  -0.00002   0.00000   0.00062   0.00062   2.11641
   A27        2.02638   0.00004   0.00000   0.00020   0.00020   2.02658
   A28        2.11499   0.00015   0.00000   0.00140   0.00132   2.11631
   A29        2.07923  -0.00005   0.00000  -0.00275  -0.00272   2.07651
   A30        2.08894  -0.00011   0.00000   0.00133   0.00136   2.09030
    D1       -3.13619  -0.00006   0.00000   0.00256   0.00260  -3.13359
    D2       -0.00105   0.00006   0.00000   0.00500   0.00496   0.00390
    D3       -0.00839   0.00018   0.00000   0.01134   0.01140   0.00302
    D4        3.12675   0.00029   0.00000   0.01378   0.01375   3.14051
    D5        3.13766   0.00009   0.00000   0.00227   0.00227   3.13993
    D6       -0.00350   0.00006   0.00000   0.00025   0.00025  -0.00325
    D7        0.01003  -0.00015   0.00000  -0.00663  -0.00664   0.00339
    D8       -3.13113  -0.00018   0.00000  -0.00866  -0.00866  -3.13979
    D9        0.01385  -0.00023   0.00000  -0.01504  -0.01499  -0.00115
   D10       -3.11930  -0.00026   0.00000  -0.01144  -0.01150  -3.13080
   D11       -3.14100   0.00000   0.00000  -0.00658  -0.00653   3.13566
   D12        0.00904  -0.00004   0.00000  -0.00298  -0.00303   0.00601
   D13       -0.03142   0.00063   0.00000   0.02607   0.02600  -0.00541
   D14        3.11982   0.00052   0.00000   0.01674   0.01657   3.13639
   D15        3.11661   0.00052   0.00000   0.02364   0.02366   3.14027
   D16       -0.01534   0.00041   0.00000   0.01431   0.01423  -0.00111
   D17        0.06445  -0.00139   0.00000  -0.05878  -0.05875   0.00569
   D18        3.10221   0.00087   0.00000   0.05890   0.05844  -3.12254
   D19       -3.08677  -0.00128   0.00000  -0.04946  -0.04934  -3.13611
   D20       -0.04901   0.00098   0.00000   0.06822   0.06785   0.01885
   D21        3.08464   0.00109   0.00000   0.04152   0.04161   3.12625
   D22       -0.05888   0.00135   0.00000   0.05508   0.05508  -0.00380
   D23        0.04810  -0.00113   0.00000  -0.07669  -0.07707  -0.02897
   D24       -3.09543  -0.00087   0.00000  -0.06313  -0.06360   3.12416
   D25        2.61799  -0.00214   0.00000   0.00000   0.00001   2.61800
   D26       -0.69759   0.00349   0.00000   0.21630   0.21549  -0.48209
   D27       -0.63079   0.00011   0.00000   0.12070   0.12108  -0.50971
   D28        2.33682   0.00575   0.00000   0.33700   0.33657   2.67339
   D29        0.02045  -0.00054   0.00000  -0.01873  -0.01883   0.00162
   D30       -3.12963  -0.00051   0.00000  -0.02236  -0.02237   3.13118
   D31       -3.12308  -0.00028   0.00000  -0.00509  -0.00528  -3.12837
   D32        0.01002  -0.00025   0.00000  -0.00873  -0.00883   0.00119
   D33       -0.07863   0.00111   0.00000   0.08853   0.08902   0.01039
   D34        3.04658   0.00338   0.00000   0.11033   0.11082  -3.12578
   D35       -3.04128  -0.00445   0.00000  -0.13247  -0.13296   3.10895
   D36        0.08394  -0.00218   0.00000  -0.11067  -0.11115  -0.02722
   D37        0.00015  -0.00001   0.00000   0.00291   0.00291   0.00306
   D38       -3.14135   0.00001   0.00000   0.00287   0.00287  -3.13848
   D39       -3.14099  -0.00004   0.00000   0.00080   0.00080  -3.14019
   D40        0.00069  -0.00002   0.00000   0.00077   0.00077   0.00146
         Item               Value     Threshold  Converged?
 Maximum Force            0.005982     0.000450     NO 
 RMS     Force            0.001347     0.000300     NO 
 Maximum Displacement     0.463665     0.001800     NO 
 RMS     Displacement     0.071129     0.001200     NO 
 Predicted change in Energy=-3.091381D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:20:21 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        0.211309   -1.404365    0.154190
      2          6           0       -0.539352   -0.887654   -0.935898
      3          6           0       -0.669433    0.495276   -1.129535
      4          6           0       -0.061366    1.422456   -0.239845
      5          6           0        0.689765    0.908435    0.849975
      6          1           0       -1.022125   -1.577706   -1.640114
      7          1           0       -1.250471    0.872368   -1.981958
      8          1           0        1.180489    1.605664    1.541773
      9          6           0       -0.237184    2.897265   -0.456782
     10          6           0       -0.243026    3.824862    0.514609
     11          1           0       -0.106078    3.565114    1.570819
     12          1           0       -0.409779    3.204777   -1.499358
     13          1           0       -0.391069    4.887385    0.290128
     14          6           0        0.389166   -2.871379    0.399678
     15          1           0        0.998447   -3.113927    1.283204
     16          6           0       -0.115218   -3.874583   -0.339420
     17          1           0       -0.728258   -3.701125   -1.231130
     18          1           0        0.068597   -4.922873   -0.076678
     19          6           0        0.821243   -0.475078    1.041661
     20          1           0        1.414344   -0.854911    1.884680
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420836   0.000000
     3  C    2.456073   1.402467   0.000000
     4  C    2.867147   2.459587   1.421603   0.000000
     5  C    2.462129   2.815316   2.436509   1.419902   0.000000
     6  H    2.184247   1.097799   2.163872   3.447432   3.913056
     7  H    3.447237   2.167397   1.098375   2.179799   3.433024
     8  H    3.453254   3.913226   3.433811   2.179433   1.097963
     9  C    4.367888   3.827071   2.531597   1.501011   2.553878
    10  C    5.261286   4.939594   3.737803   2.524630   3.080279
    11  H    5.177189   5.128206   4.127128   2.805617   2.865472
    12  H    4.936006   4.133070   2.746923   2.210075   3.464325
    13  H    6.321982   5.905608   4.624235   3.520697   4.160971
    14  C    1.498009   2.565361   3.846231   4.364515   3.818392
    15  H    2.194736   3.499362   4.650751   4.901189   4.057384
    16  C    2.540128   3.075292   4.475165   5.298248   4.993988
    17  H    2.842008   2.835219   4.198043   5.261034   5.252602
    18  H    3.528961   4.170234   5.568620   6.348756   5.937060
    19  C    1.422392   2.435606   2.806741   2.453954   1.402903
    20  H    2.178024   3.431277   3.905205   3.446408   2.169105
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484324   0.000000
     8  H    5.010964   4.343266   0.000000
     9  C    4.694867   2.730040   2.769882   0.000000
    10  C    5.868353   3.995624   2.829540   1.343157   0.000000
    11  H    6.131708   4.602471   2.344257   2.138780   1.096268
    12  H    4.823580   2.525826   3.786105   1.100599   2.113853
    13  H    6.776539   4.692686   3.847870   2.131228   1.096022
    14  C    2.797514   4.730354   4.687695   5.865415   6.726999
    15  H    3.871496   5.622230   4.730173   6.378775   7.090754
    16  C    2.791044   5.149784   5.937242   6.773963   7.747719
    17  H    2.182323   4.664042   6.284450   6.661796   7.741029
    18  H    3.850214   6.241382   6.817439   7.835338   8.773231
    19  C    3.435945   3.905109   2.169943   3.839049   4.460934
    20  H    4.345457   5.003561   2.495336   4.721103   5.150169
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106134   0.000000
    13  H    1.862738   2.456376   0.000000
    14  C    6.560890   6.415943   7.798666   0.000000
    15  H    6.775861   7.046402   8.181562   1.100305   0.000000
    16  C    7.681027   7.179802   8.788885   1.344279   2.109919
    17  H    7.812571   6.918443   8.728713   2.143980   3.106153
    18  H    8.648160   8.265080   9.827868   2.130330   2.446668
    19  C    4.178885   4.638268   5.548920   2.518153   2.655800
    20  H    4.684742   5.591083   6.227044   2.705987   2.374426
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095925   0.000000
    18  H    1.096236   1.860216   0.000000
    19  C    3.786949   4.239566   4.647584   0.000000
    20  H    4.050260   4.732859   4.712354   1.098510   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.28D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.409454    0.239077   -0.011198
      2          6           0        0.887817   -1.082053    0.024679
      3          6           0       -0.494421   -1.312407   -0.032469
      4          6           0       -1.416272   -0.233866   -0.121331
      5          6           0       -0.897297    1.087290   -0.157876
      6          1           0        1.573640   -1.936440    0.094199
      7          1           0       -0.875151   -2.342399   -0.008198
      8          1           0       -1.589675    1.935358   -0.241035
      9          6           0       -2.891622   -0.508002   -0.156349
     10          6           0       -3.840952    0.315121    0.318321
     11          1           0       -3.600368    1.283370    0.772653
     12          1           0       -3.181695   -1.483441   -0.575507
     13          1           0       -4.903161    0.048446    0.275174
     14          6           0        2.876440    0.538537    0.036813
     15          1           0        3.123211    1.610135   -0.001292
     16          6           0        3.874989   -0.357514    0.120952
     17          1           0        3.697267   -1.438185    0.161169
     18          1           0        4.923559   -0.039418    0.153327
     19          6           0        0.485626    1.316726   -0.102915
     20          1           0        0.869806    2.345114   -0.142252
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.5520433      0.6873755      0.6021328
 Leave Link  202 at Mon Sep  1 17:20:21 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.1328688067 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=   20 SFac= 1.00D+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 17:20:21 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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:20:21 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:20:21 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002249    0.000048    0.000147 Ang=   0.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.205379650222    
 Leave Link  401 at Mon Sep  1 17:20:22 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.294901553205    
 DIIS: error= 7.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.294901553205     IErMin= 1 ErrMin= 7.31D-03
 ErrMax= 7.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-03 BMatP= 2.87D-03
 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.31D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.505 Goal=   None    Shift=    0.000
 GapD=    0.505 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.96D-03 MaxDP=5.29D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306633792109     Delta-E=       -0.011732238904 Rises=F Damp=F
 DIIS: error= 1.12D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306633792109     IErMin= 2 ErrMin= 1.12D-03
 ErrMax= 1.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-05 BMatP= 2.87D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02
 Coeff-Com: -0.137D+00 0.114D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.136D+00 0.114D+01
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=4.62D-04 MaxDP=8.35D-03 DE=-1.17D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306854397174     Delta-E=       -0.000220605065 Rises=F Damp=F
 DIIS: error= 3.94D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306854397174     IErMin= 3 ErrMin= 3.94D-04
 ErrMax= 3.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-06 BMatP= 5.27D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03
 Coeff-Com: -0.618D-01 0.489D+00 0.573D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.616D-01 0.487D+00 0.575D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=8.86D-05 MaxDP=2.59D-03 DE=-2.21D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306860338666     Delta-E=       -0.000005941492 Rises=F Damp=F
 DIIS: error= 2.78D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306860338666     IErMin= 4 ErrMin= 2.78D-04
 ErrMax= 2.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 7.18D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03
 Coeff-Com: -0.121D-01 0.845D-01 0.385D+00 0.542D+00
 Coeff-En:   0.000D+00 0.000D+00 0.307D+00 0.693D+00
 Coeff:     -0.120D-01 0.843D-01 0.385D+00 0.543D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.77D-05 MaxDP=1.03D-03 DE=-5.94D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.306864047956     Delta-E=       -0.000003709290 Rises=F Damp=F
 DIIS: error= 3.19D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306864047956     IErMin= 5 ErrMin= 3.19D-05
 ErrMax= 3.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-08 BMatP= 2.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-04-0.470D-02 0.111D+00 0.217D+00 0.677D+00
 Coeff:     -0.179D-04-0.470D-02 0.111D+00 0.217D+00 0.677D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=8.07D-06 MaxDP=1.07D-04 DE=-3.71D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.306860526130     Delta-E=        0.000003521826 Rises=F Damp=F
 DIIS: error= 2.06D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306860526130     IErMin= 1 ErrMin= 2.06D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=8.07D-06 MaxDP=1.07D-04 DE= 3.52D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306860501851     Delta-E=        0.000000024279 Rises=F Damp=F
 DIIS: error= 3.51D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306860526130     IErMin= 1 ErrMin= 2.06D-05
 ErrMax= 3.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.622D+00 0.378D+00
 Coeff:      0.622D+00 0.378D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.99D-06 MaxDP=6.58D-05 DE= 2.43D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306860542060     Delta-E=       -0.000000040209 Rises=F Damp=F
 DIIS: error= 2.57D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306860542060     IErMin= 3 ErrMin= 2.57D-06
 ErrMax= 2.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D+00 0.168D+00 0.596D+00
 Coeff:      0.236D+00 0.168D+00 0.596D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=5.37D-07 MaxDP=1.09D-05 DE=-4.02D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306860542375     Delta-E=       -0.000000000316 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306860542375     IErMin= 4 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 3.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-01 0.248D-01 0.355D+00 0.605D+00
 Coeff:      0.155D-01 0.248D-01 0.355D+00 0.605D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=4.91D-06 DE=-3.16D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306860542481     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 3.57D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306860542481     IErMin= 5 ErrMin= 3.57D-07
 ErrMax= 3.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 8.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.901D-02 0.202D-02 0.152D+00 0.329D+00 0.526D+00
 Coeff:     -0.901D-02 0.202D-02 0.152D+00 0.329D+00 0.526D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=6.32D-08 MaxDP=1.11D-06 DE=-1.05D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306860542493     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 7.24D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306860542493     IErMin= 6 ErrMin= 7.24D-08
 ErrMax= 7.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 6.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.499D-02-0.108D-03 0.512D-01 0.120D+00 0.262D+00 0.572D+00
 Coeff:     -0.499D-02-0.108D-03 0.512D-01 0.120D+00 0.262D+00 0.572D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=2.92D-07 DE=-1.24D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.306860542488     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.55D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306860542493     IErMin= 7 ErrMin= 1.55D-08
 ErrMax= 1.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-14 BMatP= 3.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.982D-03-0.210D-03 0.313D-02 0.999D-02 0.403D-01 0.224D+00
 Coeff-Com:  0.724D+00
 Coeff:     -0.982D-03-0.210D-03 0.313D-02 0.999D-02 0.403D-01 0.224D+00
 Coeff:      0.724D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=4.58D-09 MaxDP=7.96D-08 DE= 5.23D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306860542     A.U. after   12 cycles
            NFock= 12  Conv=0.46D-08     -V/T= 2.0172
 KE= 3.758513826660D+02 PE=-1.776905353645D+03 EE= 5.726142416299D+02
 Leave Link  502 at Mon Sep  1 17:20:34 2014, MaxMem=   131072000 cpu:        11.8
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:20:34 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 17:20:34 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:20:37 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.87457049D-02-2.35451706D-03 1.55340532D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000353153    0.000026370    0.000654213
      2        6          -0.000118084    0.000059632   -0.000445437
      3        6           0.001606628    0.000419368   -0.000853723
      4        6          -0.000400558   -0.000350097    0.000634379
      5        6          -0.001091742    0.000039760    0.000210616
      6        1          -0.000012041    0.000106428    0.000122192
      7        1          -0.000132219    0.000111012   -0.000094984
      8        1           0.000090916   -0.000330684    0.000194419
      9        6          -0.000913177    0.000140226    0.000353177
     10        6           0.001329149   -0.000061721   -0.000646621
     11        1           0.000235778    0.000110688    0.000095698
     12        1          -0.001074448   -0.000277174   -0.000033372
     13        1          -0.000020900    0.000323615    0.000040411
     14        6          -0.000291043   -0.000026404   -0.000062471
     15        1           0.000016559   -0.000089186    0.000091249
     16        6           0.000087530    0.000119681    0.000076882
     17        1          -0.000090624   -0.000025928    0.000014293
     18        1           0.000101561    0.000035862   -0.000012550
     19        6           0.000370887   -0.000444951   -0.000593126
     20        1          -0.000047325    0.000113503    0.000254755
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001606628 RMS     0.000445425
 Leave Link  716 at Mon Sep  1 17:20:37 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001780174 RMS     0.000383159
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point    12 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26331D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -2.83D-03 DEPred=-3.09D-03 R= 9.17D-01
 TightC=F SS=  1.41D+00  RLast= 5.08D-01 DXNew= 3.1715D+00 1.5248D+00
 Trust test= 9.17D-01 RLast= 5.08D-01 DXMaxT set to 1.89D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00238   0.01295   0.01748   0.01897   0.01950
     Eigenvalues ---    0.02092   0.02101   0.02239   0.02362   0.02456
     Eigenvalues ---    0.02722   0.02783   0.03014   0.03547   0.04187
     Eigenvalues ---    0.04337   0.12805   0.13397   0.14466   0.14949
     Eigenvalues ---    0.15863   0.15996   0.16015   0.16081   0.16083
     Eigenvalues ---    0.16243   0.17835   0.18819   0.21825   0.22302
     Eigenvalues ---    0.22761   0.23880   0.24678   0.30862   0.32942
     Eigenvalues ---    0.33627   0.33671   0.33883   0.34043   0.34078
     Eigenvalues ---    0.34105   0.34298   0.34526   0.34641   0.35613
     Eigenvalues ---    0.37042   0.40356   0.40562   0.43765   0.47206
     Eigenvalues ---    0.49973   0.57096   0.710171000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.73138048D-05 EMin= 2.38090789D-03
 Quartic linear search produced a step of  0.16458.
 Iteration  1 RMS(Cart)=  0.01878403 RMS(Int)=  0.00043599
 Iteration  2 RMS(Cart)=  0.00038905 RMS(Int)=  0.00025380
 Iteration  3 RMS(Cart)=  0.00000017 RMS(Int)=  0.00025380
 Iteration  1 RMS(Cart)=  0.00001553 RMS(Int)=  0.00000761
 Iteration  2 RMS(Cart)=  0.00000854 RMS(Int)=  0.00000849
 Iteration  3 RMS(Cart)=  0.00000470 RMS(Int)=  0.00000960
 Iteration  4 RMS(Cart)=  0.00000258 RMS(Int)=  0.00001034
 Iteration  5 RMS(Cart)=  0.00000142 RMS(Int)=  0.00001078
 Iteration  6 RMS(Cart)=  0.00000078 RMS(Int)=  0.00001103
 ITry= 1 IFail=0 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68499   0.00048  -0.00023   0.00181   0.00153   2.68652
    R2        2.83083  -0.00002  -0.00022  -0.00012  -0.00034   2.83048
    R3        2.68793  -0.00042   0.00052  -0.00185  -0.00137   2.68656
    R4        2.65028   0.00009  -0.00024  -0.00012  -0.00036   2.64992
    R5        2.07454  -0.00014  -0.00008  -0.00021  -0.00028   2.07426
    R6        2.68644  -0.00038   0.00023  -0.00021   0.00006   2.68650
    R7        2.07563   0.00018  -0.00011   0.00073   0.00062   2.07625
    R8        2.68323   0.00010   0.00082  -0.00121  -0.00034   2.68289
    R9        2.83650   0.00031  -0.00338   0.00257  -0.00080   2.83570
   R10        2.07485  -0.00005  -0.00015   0.00001  -0.00014   2.07471
   R11        2.65110   0.00008  -0.00068   0.00109   0.00041   2.65151
   R12        2.53820  -0.00012  -0.00109   0.00093  -0.00016   2.53804
   R13        2.07983   0.00012  -0.00053   0.00077   0.00024   2.08007
   R14        2.07165   0.00010  -0.00099   0.00155   0.00056   2.07221
   R15        2.07118   0.00031  -0.00050   0.00138   0.00088   2.07206
   R16        2.07928   0.00010  -0.00008   0.00042   0.00034   2.07962
   R17        2.54032  -0.00018   0.00000  -0.00032  -0.00032   2.54000
   R18        2.07100   0.00004  -0.00004   0.00020   0.00015   2.07115
   R19        2.07159  -0.00002  -0.00002  -0.00003  -0.00005   2.07154
   R20        2.07588   0.00013  -0.00005   0.00048   0.00042   2.07630
    A1        2.14671   0.00006   0.00017  -0.00014   0.00005   2.14676
    A2        2.05742  -0.00011   0.00001  -0.00055  -0.00060   2.05682
    A3        2.07905   0.00006  -0.00017   0.00070   0.00056   2.07960
    A4        2.11009   0.00005  -0.00012   0.00030   0.00016   2.11026
    A5        2.08967   0.00000   0.00005  -0.00016  -0.00011   2.08955
    A6        2.08342  -0.00005   0.00007  -0.00012  -0.00005   2.08337
    A7        2.11419   0.00000   0.00046  -0.00018   0.00035   2.11454
    A8        2.08835   0.00005   0.00002   0.00060   0.00059   2.08894
    A9        2.08065  -0.00005  -0.00048  -0.00043  -0.00094   2.07971
   A10        2.06067  -0.00009  -0.00028  -0.00022  -0.00083   2.05984
   A11        2.09471  -0.00077  -0.00058  -0.00481  -0.00589   2.08881
   A12        2.12773   0.00086   0.00164   0.00494   0.00607   2.13379
   A13        2.08306   0.00032  -0.00001   0.00308   0.00303   2.08608
   A14        2.10768   0.00018   0.00000   0.00067   0.00074   2.10842
   A15        2.09239  -0.00049   0.00000  -0.00374  -0.00378   2.08861
   A16        2.18284   0.00083   0.00376   0.00327   0.00575   2.18859
   A17        2.01507  -0.00064  -0.00224  -0.00224  -0.00576   2.00931
   A18        2.08455  -0.00017   0.00049  -0.00112  -0.00193   2.08262
   A19        2.13248   0.00008   0.00021   0.00136   0.00154   2.13402
   A20        2.11995   0.00007  -0.00076   0.00033  -0.00046   2.11949
   A21        2.03074  -0.00015   0.00056  -0.00162  -0.00109   2.02965
   A22        1.99677   0.00003   0.00001   0.00032   0.00032   1.99710
   A23        2.20954   0.00007  -0.00012   0.00044   0.00032   2.20986
   A24        2.07687  -0.00011   0.00012  -0.00076  -0.00064   2.07623
   A25        2.14019   0.00008  -0.00014   0.00072   0.00058   2.14078
   A26        2.11641  -0.00010   0.00010  -0.00079  -0.00068   2.11573
   A27        2.02658   0.00002   0.00003   0.00007   0.00010   2.02668
   A28        2.11631  -0.00003   0.00022  -0.00002   0.00016   2.11647
   A29        2.07651   0.00019  -0.00045   0.00201   0.00154   2.07805
   A30        2.09030  -0.00016   0.00022  -0.00184  -0.00164   2.08866
    D1       -3.13359  -0.00010   0.00043  -0.00651  -0.00607  -3.13966
    D2        0.00390  -0.00003   0.00082   0.00007   0.00087   0.00477
    D3        0.00302  -0.00010   0.00188  -0.00468  -0.00279   0.00023
    D4        3.14051  -0.00003   0.00226   0.00190   0.00415  -3.13853
    D5        3.13993  -0.00003   0.00037   0.00200   0.00238  -3.14087
    D6       -0.00325   0.00001   0.00004   0.00344   0.00349   0.00024
    D7        0.00339  -0.00002  -0.00109   0.00015  -0.00094   0.00245
    D8       -3.13979   0.00002  -0.00142   0.00159   0.00016  -3.13963
    D9       -0.00115   0.00018  -0.00247   0.00902   0.00656   0.00542
   D10       -3.13080  -0.00003  -0.00189  -0.00488  -0.00680  -3.13760
   D11        3.13566   0.00017  -0.00107   0.01077   0.00972  -3.13781
   D12        0.00601  -0.00004  -0.00050  -0.00312  -0.00365   0.00236
   D13       -0.00541  -0.00009   0.00428  -0.00183   0.00243  -0.00298
   D14        3.13639   0.00002   0.00273   0.00231   0.00498   3.14137
   D15        3.14027  -0.00016   0.00389  -0.00839  -0.00449   3.13578
   D16       -0.00111  -0.00004   0.00234  -0.00425  -0.00194  -0.00305
   D17        0.00569   0.00021  -0.00967   0.00412  -0.00554   0.00016
   D18       -3.12254  -0.00010   0.00962   0.01196   0.02141  -3.10112
   D19       -3.13611   0.00010  -0.00812   0.00000  -0.00807   3.13901
   D20        0.01885  -0.00021   0.01117   0.00784   0.01888   0.03772
   D21        3.12625  -0.00010   0.00685   0.00056   0.00744   3.13369
   D22       -0.00380  -0.00014   0.00907   0.00019   0.00926   0.00546
   D23       -0.02897   0.00020  -0.01268  -0.00751  -0.02034  -0.04931
   D24        3.12416   0.00016  -0.01047  -0.00789  -0.01852   3.10564
   D25        2.61800   0.00178   0.00000   0.00000   0.00000   2.61800
   D26       -0.48209   0.00144   0.03547   0.00266   0.03795  -0.44414
   D27       -0.50971   0.00147   0.01993   0.00819   0.02819  -0.48152
   D28        2.67339   0.00113   0.05539   0.01085   0.06614   2.73953
   D29        0.00162  -0.00005  -0.00310  -0.00687  -0.01001  -0.00839
   D30        3.13118   0.00015  -0.00368   0.00716   0.00346   3.13463
   D31       -3.12837  -0.00009  -0.00087  -0.00729  -0.00823  -3.13660
   D32        0.00119   0.00012  -0.00145   0.00674   0.00524   0.00642
   D33        0.01039   0.00004   0.01465   0.01542   0.03016   0.04055
   D34       -3.12578  -0.00018   0.01824  -0.00047   0.01786  -3.10792
   D35        3.10895   0.00038  -0.02188   0.01265  -0.00933   3.09963
   D36       -0.02722   0.00016  -0.01829  -0.00324  -0.02163  -0.04885
   D37        0.00306  -0.00009   0.00048  -0.00424  -0.00376  -0.00071
   D38       -3.13848  -0.00010   0.00047  -0.00322  -0.00275  -3.14123
   D39       -3.14019  -0.00005   0.00013  -0.00274  -0.00261   3.14038
   D40        0.00146  -0.00006   0.00013  -0.00172  -0.00160  -0.00014
         Item               Value     Threshold  Converged?
 Maximum Force            0.000935     0.000450     NO 
 RMS     Force            0.000263     0.000300     YES
 Maximum Displacement     0.102382     0.001800     NO 
 RMS     Displacement     0.018803     0.001200     NO 
 Predicted change in Energy=-9.213545D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:20:37 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        0.217898   -1.404716    0.151737
      2          6           0       -0.525753   -0.884886   -0.942721
      3          6           0       -0.650161    0.498300   -1.136871
      4          6           0       -0.041299    1.423748   -0.245873
      5          6           0        0.698935    0.906552    0.849650
      6          1           0       -1.012621   -1.573091   -1.645691
      7          1           0       -1.229493    0.878152   -1.989656
      8          1           0        1.185672    1.599077    1.548836
      9          6           0       -0.239041    2.896491   -0.454890
     10          6           0       -0.247650    3.825632    0.514886
     11          1           0       -0.068736    3.575102    1.567351
     12          1           0       -0.463957    3.195572   -1.490052
     13          1           0       -0.429312    4.883666    0.291610
     14          6           0        0.383123   -2.872195    0.402126
     15          1           0        0.985904   -3.117370    1.289604
     16          6           0       -0.123846   -3.873690   -0.337213
     17          1           0       -0.732892   -3.698937   -1.231502
     18          1           0        0.053120   -4.922301   -0.071172
     19          6           0        0.828721   -0.477570    1.039672
     20          1           0        1.411385   -0.857536    1.890168
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421647   0.000000
     3  C    2.456727   1.402275   0.000000
     4  C    2.868011   2.459691   1.421634   0.000000
     5  C    2.461796   2.814552   2.435775   1.419722   0.000000
     6  H    2.184782   1.097649   2.163547   3.447317   3.912132
     7  H    3.448476   2.167861   1.098705   2.179508   3.432389
     8  H    3.451267   3.912404   3.434388   2.181096   1.097891
     9  C    4.367742   3.823479   2.526942   1.500587   2.557632
    10  C    5.263569   4.938718   3.736503   2.527921   3.086927
    11  H    5.185047   5.138172   4.137340   2.813691   2.868026
    12  H    4.931841   4.117466   2.726662   2.205898   3.473635
    13  H    6.323147   5.899920   4.617441   3.522850   4.171544
    14  C    1.497828   2.565944   3.846613   4.365222   3.818239
    15  H    2.194939   3.500339   4.651620   4.902509   4.058061
    16  C    2.540018   3.075893   4.475573   5.298868   4.993628
    17  H    2.842676   2.836404   4.199119   5.262287   5.252795
    18  H    3.528490   4.170781   5.568953   6.349155   5.936372
    19  C    1.421666   2.435239   2.806556   2.454501   1.403120
    20  H    2.178523   3.431984   3.905283   3.446334   2.168471
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484741   0.000000
     8  H    5.010004   4.344385   0.000000
     9  C    4.689732   2.722167   2.779929   0.000000
    10  C    5.865107   3.990537   2.842712   1.343072   0.000000
    11  H    6.141534   4.612287   2.340632   2.139854   1.096567
    12  H    4.802646   2.491202   3.808532   1.100727   2.112709
    13  H    6.766320   4.678526   3.870053   2.131274   1.096489
    14  C    2.798093   4.731411   4.685222   5.865092   6.728409
    15  H    3.872319   5.623675   4.727789   6.380460   7.094162
    16  C    2.791915   5.151021   5.934913   6.772183   7.747319
    17  H    2.183809   4.665957   6.283321   6.659331   7.739798
    18  H    3.851249   6.242670   6.814358   7.833652   8.772700
    19  C    3.435387   3.905260   2.167747   3.841630   4.466713
    20  H    4.346277   5.003986   2.490462   4.723973   5.155178
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106116   0.000000
    13  H    1.862759   2.454624   0.000000
    14  C    6.567310   6.412152   7.799080   0.000000
    15  H    6.780752   7.048534   8.186294   1.100487   0.000000
    16  C    7.688621   7.170717   8.785215   1.344110   2.109525
    17  H    7.822169   6.904595   8.721990   2.144233   3.106197
    18  H    8.654794   8.257146   9.824527   2.129753   2.445316
    19  C    4.184259   4.643544   5.557436   2.517787   2.656260
    20  H    4.684362   5.600936   6.237383   2.707480   2.376671
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096006   0.000000
    18  H    1.096212   1.860323   0.000000
    19  C    3.786400   4.239585   4.646629   0.000000
    20  H    4.051586   4.734587   4.713179   1.098733   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.37D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.410139    0.239274   -0.015292
      2          6           0        0.885611   -1.081710    0.015519
      3          6           0       -0.496700   -1.309455   -0.045509
      4          6           0       -1.416717   -0.229471   -0.136330
      5          6           0       -0.894983    1.090624   -0.163803
      6          1           0        1.569313   -1.937121    0.090734
      7          1           0       -0.880235   -2.338738   -0.020421
      8          1           0       -1.582919    1.942758   -0.241101
      9          6           0       -2.891129   -0.508315   -0.147105
     10          6           0       -3.841732    0.313212    0.327542
     11          1           0       -3.608210    1.301435    0.741477
     12          1           0       -3.175415   -1.505977   -0.515140
     13          1           0       -4.900907    0.029879    0.314922
     14          6           0        2.877028    0.536153    0.044624
     15          1           0        3.126195    1.607554    0.011625
     16          6           0        3.873691   -0.361399    0.132343
     17          1           0        3.694771   -1.442034    0.170353
     18          1           0        4.922287   -0.044177    0.171027
     19          6           0        0.488576    1.317692   -0.109470
     20          1           0        0.872412    2.346787   -0.138586
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.5432139      0.6873634      0.6021011
 Leave Link  202 at Mon Sep  1 17:20:37 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.1083935379 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=   20 SFac= 1.00D+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 17:20:38 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:20:38 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:20:38 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000030    0.000043    0.000212 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.205406760281    
 Leave Link  401 at Mon Sep  1 17:20:39 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.306230581787    
 DIIS: error= 1.88D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306230581787     IErMin= 1 ErrMin= 1.88D-03
 ErrMax= 1.88D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 1.70D-04
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 GapD=    0.506 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.14D-04 MaxDP=1.16D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306925354078     Delta-E=       -0.000694772291 Rises=F Damp=F
 DIIS: error= 2.87D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306925354078     IErMin= 2 ErrMin= 2.87D-04
 ErrMax= 2.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 1.70D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
 Coeff-Com: -0.140D+00 0.114D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.140D+00 0.114D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=1.83D-03 DE=-6.95D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306938511176     Delta-E=       -0.000013157098 Rises=F Damp=F
 DIIS: error= 6.81D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306938511176     IErMin= 3 ErrMin= 6.81D-05
 ErrMax= 6.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 3.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.566D-01 0.444D+00 0.613D+00
 Coeff:     -0.566D-01 0.444D+00 0.613D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.88D-05 MaxDP=2.86D-04 DE=-1.32D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306938739774     Delta-E=       -0.000000228598 Rises=F Damp=F
 DIIS: error= 4.21D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306938739774     IErMin= 4 ErrMin= 4.21D-05
 ErrMax= 4.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 2.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.655D-02 0.421D-01 0.385D+00 0.580D+00
 Coeff:     -0.655D-02 0.421D-01 0.385D+00 0.580D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.01D-06 MaxDP=1.34D-04 DE=-2.29D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -382.306945762161     Delta-E=       -0.000007022388 Rises=F Damp=F
 DIIS: error= 5.78D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306945762161     IErMin= 1 ErrMin= 5.78D-06
 ErrMax= 5.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 3.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.01D-06 MaxDP=1.34D-04 DE=-7.02D-06 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306945757067     Delta-E=        0.000000005094 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306945762161     IErMin= 1 ErrMin= 5.78D-06
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 3.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.603D+00 0.397D+00
 Coeff:      0.603D+00 0.397D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=4.98D-05 DE= 5.09D-09 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306945767897     Delta-E=       -0.000000010830 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306945767897     IErMin= 3 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 3.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D+00 0.185D+00 0.664D+00
 Coeff:      0.151D+00 0.185D+00 0.664D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.20D-07 MaxDP=1.02D-05 DE=-1.08D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306945768250     Delta-E=       -0.000000000353 Rises=F Damp=F
 DIIS: error= 5.43D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306945768250     IErMin= 4 ErrMin= 5.43D-07
 ErrMax= 5.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 2.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.594D-02 0.400D-01 0.265D+00 0.689D+00
 Coeff:      0.594D-02 0.400D-01 0.265D+00 0.689D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.42D-07 MaxDP=2.99D-06 DE=-3.53D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306945768266     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 3.09D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306945768266     IErMin= 5 ErrMin= 3.09D-07
 ErrMax= 3.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-12 BMatP= 1.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.781D-02 0.107D-01 0.113D+00 0.422D+00 0.462D+00
 Coeff:     -0.781D-02 0.107D-01 0.113D+00 0.422D+00 0.462D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=5.36D-08 MaxDP=1.49D-06 DE=-1.60D-11 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306945768274     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 4.24D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306945768274     IErMin= 6 ErrMin= 4.24D-08
 ErrMax= 4.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 5.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-02 0.288D-02 0.402D-01 0.170D+00 0.221D+00 0.571D+00
 Coeff:     -0.413D-02 0.288D-02 0.402D-01 0.170D+00 0.221D+00 0.571D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=2.58D-07 DE=-8.19D-12 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306945768272     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.71D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306945768274     IErMin= 7 ErrMin= 1.71D-08
 ErrMax= 1.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-14 BMatP= 1.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-02 0.170D-03 0.677D-02 0.354D-01 0.548D-01 0.309D+00
 Coeff-Com:  0.595D+00
 Coeff:     -0.111D-02 0.170D-03 0.677D-02 0.354D-01 0.548D-01 0.309D+00
 Coeff:      0.595D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.90D-09 MaxDP=8.84D-08 DE= 1.59D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306945768     A.U. after   11 cycles
            NFock= 11  Conv=0.39D-08     -V/T= 2.0172
 KE= 3.758506341928D+02 PE=-1.776852287777D+03 EE= 5.725863142780D+02
 Leave Link  502 at Mon Sep  1 17:20:50 2014, MaxMem=   131072000 cpu:        11.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:20:50 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 17:20:50 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:20:53 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.63327511D-02-3.16151536D-03 1.21926237D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000063515   -0.000004603   -0.000143874
      2        6          -0.000055735   -0.000146446    0.000091566
      3        6           0.001820992    0.000175581   -0.001341088
      4        6          -0.001511468   -0.000050393    0.001867701
      5        6           0.000109630   -0.000019008   -0.000065617
      6        1           0.000063956    0.000004803   -0.000027082
      7        1           0.000049326   -0.000064157    0.000050173
      8        1          -0.000007377    0.000027814    0.000049378
      9        6          -0.003009307   -0.000446468   -0.000320306
     10        6           0.002669373    0.000460837   -0.000145796
     11        1           0.000006081    0.000034462   -0.000116264
     12        1           0.000028414    0.000034740   -0.000037598
     13        1          -0.000060640   -0.000067720    0.000057306
     14        6           0.000072472    0.000024710    0.000018202
     15        1           0.000018445    0.000008294   -0.000057100
     16        6          -0.000102536   -0.000064111   -0.000029752
     17        1           0.000064854   -0.000010049   -0.000006300
     18        1          -0.000013417   -0.000005374    0.000009554
     19        6          -0.000108292    0.000078939    0.000229636
     20        1           0.000028745    0.000028148   -0.000082740
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003009307 RMS     0.000681521
 Leave Link  716 at Mon Sep  1 17:20:53 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002466826 RMS     0.000390454
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point    12 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47014D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3
 DE= -8.52D-05 DEPred=-9.21D-05 R= 9.25D-01
 TightC=F SS=  1.41D+00  RLast= 1.05D-01 DXNew= 3.1715D+00 3.1407D-01
 Trust test= 9.25D-01 RLast= 1.05D-01 DXMaxT set to 1.89D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00238   0.01371   0.01746   0.01865   0.01950
     Eigenvalues ---    0.02094   0.02103   0.02262   0.02361   0.02522
     Eigenvalues ---    0.02721   0.02781   0.03021   0.03557   0.04186
     Eigenvalues ---    0.04345   0.12811   0.13396   0.14455   0.14943
     Eigenvalues ---    0.15857   0.15995   0.16014   0.16080   0.16082
     Eigenvalues ---    0.16239   0.17825   0.18784   0.21830   0.22313
     Eigenvalues ---    0.22761   0.23888   0.24683   0.30849   0.32933
     Eigenvalues ---    0.33604   0.33669   0.33884   0.34045   0.34077
     Eigenvalues ---    0.34105   0.34321   0.34531   0.34625   0.35611
     Eigenvalues ---    0.37052   0.40355   0.40565   0.43840   0.47200
     Eigenvalues ---    0.49976   0.57112   0.710431000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-1.00117079D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  8.52D-05 SmlDif=  1.00D-05
 RMS Error=  0.1700051282D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.95967    0.04033
 Iteration  1 RMS(Cart)=  0.00237200 RMS(Int)=  0.00000232
 Iteration  2 RMS(Cart)=  0.00000353 RMS(Int)=  0.00000189
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000189
 Iteration  1 RMS(Cart)=  0.00000053 RMS(Int)=  0.00000026
 ITry= 1 IFail=0 DXMaxC= 6.50D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68652  -0.00010  -0.00006  -0.00029  -0.00035   2.68617
    R2        2.83048   0.00004   0.00001   0.00013   0.00015   2.83063
    R3        2.68656   0.00015   0.00006   0.00039   0.00045   2.68701
    R4        2.64992   0.00007   0.00001   0.00025   0.00027   2.65018
    R5        2.07426  -0.00001   0.00001  -0.00007  -0.00006   2.07420
    R6        2.68650   0.00001   0.00000  -0.00010  -0.00010   2.68640
    R7        2.07625  -0.00009  -0.00003  -0.00021  -0.00024   2.07602
    R8        2.68289   0.00002   0.00001   0.00013   0.00014   2.68303
    R9        2.83570   0.00014   0.00003   0.00030   0.00033   2.83603
   R10        2.07471   0.00005   0.00001   0.00015   0.00015   2.07487
   R11        2.65151   0.00000  -0.00002  -0.00011  -0.00012   2.65139
   R12        2.53804   0.00013   0.00001   0.00015   0.00015   2.53819
   R13        2.08007   0.00004  -0.00001   0.00015   0.00014   2.08021
   R14        2.07221  -0.00012  -0.00002  -0.00028  -0.00030   2.07191
   R15        2.07206  -0.00007  -0.00004  -0.00013  -0.00017   2.07189
   R16        2.07962  -0.00004  -0.00001  -0.00009  -0.00010   2.07952
   R17        2.54000   0.00009   0.00001   0.00013   0.00014   2.54014
   R18        2.07115  -0.00003  -0.00001  -0.00008  -0.00008   2.07107
   R19        2.07154   0.00000   0.00000   0.00001   0.00001   2.07155
   R20        2.07630  -0.00006  -0.00002  -0.00014  -0.00016   2.07614
    A1        2.14676  -0.00004   0.00000  -0.00012  -0.00012   2.14664
    A2        2.05682   0.00000   0.00002  -0.00002   0.00001   2.05683
    A3        2.07960   0.00004  -0.00002   0.00013   0.00011   2.07972
    A4        2.11026  -0.00002  -0.00001  -0.00008  -0.00008   2.11017
    A5        2.08955   0.00001   0.00000   0.00008   0.00009   2.08964
    A6        2.08337   0.00001   0.00000   0.00000   0.00000   2.08337
    A7        2.11454   0.00003  -0.00001   0.00014   0.00012   2.11466
    A8        2.08894  -0.00005  -0.00002  -0.00037  -0.00040   2.08854
    A9        2.07971   0.00002   0.00004   0.00024   0.00028   2.07999
   A10        2.05984   0.00001   0.00003  -0.00005  -0.00001   2.05983
   A11        2.08881   0.00003   0.00024  -0.00003   0.00021   2.08903
   A12        2.13379  -0.00002  -0.00024   0.00008  -0.00016   2.13363
   A13        2.08608   0.00002  -0.00012   0.00011  -0.00001   2.08607
   A14        2.10842  -0.00003  -0.00003  -0.00005  -0.00008   2.10833
   A15        2.08861   0.00001   0.00015  -0.00006   0.00009   2.08870
   A16        2.18859   0.00002  -0.00023  -0.00016  -0.00039   2.18820
   A17        2.00931   0.00000   0.00023   0.00020   0.00044   2.00975
   A18        2.08262   0.00007   0.00008  -0.00019  -0.00011   2.08251
   A19        2.13402  -0.00002  -0.00006  -0.00004  -0.00010   2.13392
   A20        2.11949   0.00005   0.00002   0.00022   0.00024   2.11973
   A21        2.02965  -0.00003   0.00004  -0.00017  -0.00013   2.02952
   A22        1.99710  -0.00001  -0.00001  -0.00003  -0.00005   1.99705
   A23        2.20986   0.00003  -0.00001   0.00012   0.00011   2.20997
   A24        2.07623  -0.00001   0.00003  -0.00009  -0.00006   2.07617
   A25        2.14078   0.00000  -0.00002   0.00004   0.00002   2.14080
   A26        2.11573   0.00000   0.00003  -0.00003   0.00000   2.11573
   A27        2.02668   0.00000   0.00000  -0.00002  -0.00002   2.02666
   A28        2.11647   0.00001  -0.00001   0.00006   0.00006   2.11653
   A29        2.07805   0.00000  -0.00006   0.00004  -0.00003   2.07803
   A30        2.08866  -0.00001   0.00007  -0.00010  -0.00003   2.08863
    D1       -3.13966   0.00006   0.00024   0.00205   0.00230  -3.13736
    D2        0.00477  -0.00005  -0.00003  -0.00012  -0.00015   0.00462
    D3        0.00023  -0.00003   0.00011   0.00164   0.00176   0.00199
    D4       -3.13853  -0.00014  -0.00017  -0.00053  -0.00069  -3.13922
    D5       -3.14087  -0.00005  -0.00010  -0.00135  -0.00145   3.14087
    D6        0.00024  -0.00005  -0.00014  -0.00121  -0.00135  -0.00111
    D7        0.00245   0.00004   0.00004  -0.00094  -0.00090   0.00155
    D8       -3.13963   0.00005  -0.00001  -0.00080  -0.00080  -3.14043
    D9        0.00542   0.00000  -0.00026  -0.00263  -0.00290   0.00252
   D10       -3.13760   0.00015   0.00027   0.00051   0.00078  -3.13682
   D11       -3.13781  -0.00008  -0.00039  -0.00303  -0.00342  -3.14123
   D12        0.00236   0.00006   0.00015   0.00012   0.00026   0.00262
   D13       -0.00298  -0.00015  -0.00010   0.00069   0.00060  -0.00238
   D14        3.14137  -0.00015  -0.00020  -0.00118  -0.00138   3.14000
   D15        3.13578  -0.00004   0.00018   0.00286   0.00304   3.13882
   D16       -0.00305  -0.00004   0.00008   0.00099   0.00107  -0.00198
   D17        0.00016   0.00035   0.00022  -0.00206  -0.00183  -0.00167
   D18       -3.10112  -0.00050  -0.00086  -0.00201  -0.00286  -3.10399
   D19        3.13901   0.00035   0.00033  -0.00020   0.00013   3.13913
   D20        0.03772  -0.00050  -0.00076  -0.00015  -0.00090   0.03682
   D21        3.13369  -0.00032  -0.00030   0.00119   0.00089   3.13458
   D22        0.00546  -0.00038  -0.00037   0.00107   0.00069   0.00616
   D23       -0.04931   0.00055   0.00082   0.00114   0.00196  -0.04735
   D24        3.10564   0.00050   0.00075   0.00101   0.00176   3.10740
   D25        2.61800   0.00247   0.00000   0.00000   0.00000   2.61800
   D26       -0.44414   0.00116  -0.00153   0.00225   0.00072  -0.44342
   D27       -0.48152   0.00158  -0.00114   0.00006  -0.00108  -0.48260
   D28        2.73953   0.00027  -0.00267   0.00230  -0.00037   2.73917
   D29       -0.00839   0.00021   0.00040   0.00129   0.00170  -0.00669
   D30        3.13463   0.00007  -0.00014  -0.00187  -0.00201   3.13263
   D31       -3.13660   0.00015   0.00033   0.00117   0.00150  -3.13510
   D32        0.00642   0.00001  -0.00021  -0.00199  -0.00220   0.00422
   D33        0.04055  -0.00066  -0.00122   0.00230   0.00108   0.04164
   D34       -3.10792  -0.00061  -0.00072   0.00257   0.00184  -3.10607
   D35        3.09963   0.00070   0.00038  -0.00001   0.00036   3.09999
   D36       -0.04885   0.00075   0.00087   0.00025   0.00112  -0.04772
   D37       -0.00071   0.00005   0.00015   0.00127   0.00142   0.00071
   D38       -3.14123   0.00001   0.00011   0.00023   0.00034  -3.14088
   D39        3.14038   0.00006   0.00011   0.00142   0.00152  -3.14128
   D40       -0.00014   0.00002   0.00006   0.00038   0.00045   0.00031
         Item               Value     Threshold  Converged?
 Maximum Force            0.000146     0.000450     YES
 RMS     Force            0.000047     0.000300     YES
 Maximum Displacement     0.006499     0.001800     NO 
 RMS     Displacement     0.002371     0.001200     NO 
 Predicted change in Energy=-1.289268D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:20:53 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        0.216146   -1.404904    0.152820
      2          6           0       -0.528154   -0.885213   -0.941022
      3          6           0       -0.652788    0.498119   -1.135000
      4          6           0       -0.042915    1.423627   -0.244844
      5          6           0        0.696812    0.906515    0.851158
      6          1           0       -1.013476   -1.573384   -1.645043
      7          1           0       -1.231615    0.877545   -1.988156
      8          1           0        1.183656    1.599167    1.550273
      9          6           0       -0.237795    2.896673   -0.455668
     10          6           0       -0.245211    3.826606    0.513470
     11          1           0       -0.066434    3.576589    1.565916
     12          1           0       -0.462222    3.195423   -1.491110
     13          1           0       -0.426377    4.884547    0.289791
     14          6           0        0.383992   -2.872483    0.401334
     15          1           0        0.988205   -3.117666    1.287768
     16          6           0       -0.122170   -3.874079   -0.338556
     17          1           0       -0.731394   -3.699409   -1.232687
     18          1           0        0.056559   -4.922685   -0.073652
     19          6           0        0.825702   -0.477541    1.041780
     20          1           0        1.409477   -0.857447    1.891429
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421461   0.000000
     3  C    2.456629   1.402416   0.000000
     4  C    2.868072   2.459850   1.421580   0.000000
     5  C    2.461986   2.814737   2.435782   1.419796   0.000000
     6  H    2.184643   1.097617   2.163647   3.447408   3.912290
     7  H    3.448095   2.167640   1.098580   2.179530   3.432401
     8  H    3.451578   3.912670   3.434462   2.181223   1.097973
     9  C    4.368052   3.823943   2.527206   1.500763   2.557736
    10  C    5.264182   4.939316   3.736629   2.527899   3.086806
    11  H    5.185746   5.138638   4.137117   2.813299   2.867528
    12  H    4.932109   4.118074   2.727375   2.206414   3.474001
    13  H    6.323668   5.900457   4.617579   3.522903   4.171501
    14  C    1.497906   2.565769   3.846583   4.365359   3.818512
    15  H    2.194934   3.500099   4.651512   4.902596   4.058272
    16  C    2.540224   3.075892   4.475712   5.299128   4.994020
    17  H    2.842924   2.836560   4.199401   5.262636   5.253258
    18  H    3.528675   4.170779   5.569089   6.349400   5.936731
    19  C    1.421904   2.435288   2.806460   2.454452   1.403054
    20  H    2.178649   3.431904   3.905096   3.446216   2.168322
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484425   0.000000
     8  H    5.010241   4.344508   0.000000
     9  C    4.690171   2.722696   2.779900   0.000000
    10  C    5.865945   3.991000   2.842201   1.343153   0.000000
    11  H    6.142424   4.612365   2.339480   2.139732   1.096408
    12  H    4.803030   2.492303   3.808800   1.100800   2.112778
    13  H    6.767063   4.679050   3.869721   2.131412   1.096399
    14  C    2.797898   4.731021   4.685636   5.865512   6.729507
    15  H    3.872068   5.623254   4.728173   6.380824   7.095334
    16  C    2.791869   5.150727   5.935426   6.772752   7.748654
    17  H    2.183938   4.665776   6.283883   6.660007   7.741210
    18  H    3.851241   6.242387   6.814840   7.834216   8.774159
    19  C    3.435472   3.905038   2.167813   3.841705   4.466727
    20  H    4.346252   5.003673   2.490449   4.723959   5.155300
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106018   0.000000
    13  H    1.862473   2.454799   0.000000
    14  C    6.568841   6.412247   7.800042   0.000000
    15  H    6.782528   7.048474   8.187332   1.100433   0.000000
    16  C    7.690422   7.170905   8.786404   1.344184   2.109508
    17  H    7.823970   6.904921   8.723260   2.144275   3.106145
    18  H    8.656846   8.257239   9.825839   2.129824   2.445306
    19  C    4.184089   4.643808   5.557443   2.518140   2.656534
    20  H    4.684544   5.600946   6.237475   2.707836   2.377071
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095962   0.000000
    18  H    1.096217   1.860279   0.000000
    19  C    3.786854   4.240068   4.647050   0.000000
    20  H    4.052018   4.734995   4.713607   1.098647   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.22D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.410218    0.239345   -0.013926
      2          6           0        0.885884   -1.081495    0.017808
      3          6           0       -0.496573   -1.309312   -0.042877
      4          6           0       -1.416670   -0.229577   -0.134974
      5          6           0       -0.895148    1.090694   -0.161809
      6          1           0        1.569703   -1.936935    0.091135
      7          1           0       -0.879579   -2.338673   -0.018362
      8          1           0       -1.583269    1.942775   -0.239219
      9          6           0       -2.891208   -0.508553   -0.149072
     10          6           0       -3.842576    0.313000    0.324224
     11          1           0       -3.609623    1.301157    0.738217
     12          1           0       -3.175083   -1.506222   -0.517628
     13          1           0       -4.901609    0.029510    0.311027
     14          6           0        2.877338    0.536115    0.042711
     15          1           0        3.126516    1.607401    0.007922
     16          6           0        3.874215   -0.361407    0.129425
     17          1           0        3.695445   -1.442013    0.167695
     18          1           0        4.922883   -0.044147    0.165961
     19          6           0        0.488282    1.317899   -0.106469
     20          1           0        0.872049    2.346887   -0.137008
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.5457470      0.6872452      0.6019672
 Leave Link  202 at Mon Sep  1 17:20:53 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       446.0934580273 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=   20 SFac= 1.00D+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 17:20:53 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:20:54 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:20:54 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000008    0.000004   -0.000030 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Mon Sep  1 17:20:54 2014, MaxMem=   131072000 cpu:         0.1
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306940651591    
 DIIS: error= 1.99D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306940651591     IErMin= 1 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.88D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=6.55D-05 MaxDP=6.68D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306946784152     Delta-E=       -0.000006132562 Rises=F Damp=F
 DIIS: error= 2.85D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306946784152     IErMin= 2 ErrMin= 2.85D-05
 ErrMax= 2.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 1.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D+00 0.111D+01
 Coeff:     -0.108D+00 0.111D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.42D-06 MaxDP=8.80D-05 DE=-6.13D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306946864580     Delta-E=       -0.000000080427 Rises=F Damp=F
 DIIS: error= 8.49D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306946864580     IErMin= 3 ErrMin= 8.49D-06
 ErrMax= 8.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 2.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.521D-01 0.513D+00 0.539D+00
 Coeff:     -0.521D-01 0.513D+00 0.539D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.25D-06 MaxDP=3.62D-05 DE=-8.04D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306946869958     Delta-E=       -0.000000005378 Rises=F Damp=F
 DIIS: error= 3.64D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306946869958     IErMin= 4 ErrMin= 3.64D-06
 ErrMax= 3.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 4.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-02 0.237D-01 0.319D+00 0.660D+00
 Coeff:     -0.348D-02 0.237D-01 0.319D+00 0.660D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.30D-07 MaxDP=1.69D-05 DE=-5.38D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306946871427     Delta-E=       -0.000000001469 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306946871427     IErMin= 5 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-11 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.563D-03-0.114D-01 0.141D+00 0.347D+00 0.523D+00
 Coeff:      0.563D-03-0.114D-01 0.141D+00 0.347D+00 0.523D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.32D-07 MaxDP=4.14D-06 DE=-1.47D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306946871516     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 3.15D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306946871516     IErMin= 6 ErrMin= 3.15D-07
 ErrMax= 3.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-12 BMatP= 6.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.764D-03-0.912D-02 0.298D-01 0.902D-01 0.262D+00 0.626D+00
 Coeff:      0.764D-03-0.912D-02 0.298D-01 0.902D-01 0.262D+00 0.626D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=7.29D-08 MaxDP=1.31D-06 DE=-8.95D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306946871529     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.306946871529     IErMin= 7 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-13 BMatP= 6.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.336D-03-0.343D-02-0.195D-02 0.406D-02 0.750D-01 0.328D+00
 Coeff-Com:  0.598D+00
 Coeff:      0.336D-03-0.343D-02-0.195D-02 0.406D-02 0.750D-01 0.328D+00
 Coeff:      0.598D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=3.74D-07 DE=-1.25D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306946871526     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.80D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -382.306946871529     IErMin= 8 ErrMin= 2.80D-08
 ErrMax= 2.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-14 BMatP= 8.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-03-0.148D-02-0.239D-02-0.180D-02 0.287D-01 0.148D+00
 Coeff-Com:  0.324D+00 0.504D+00
 Coeff:      0.151D-03-0.148D-02-0.239D-02-0.180D-02 0.287D-01 0.148D+00
 Coeff:      0.324D+00 0.504D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=6.21D-09 MaxDP=8.75D-08 DE= 2.50D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306946872     A.U. after    8 cycles
            NFock=  8  Conv=0.62D-08     -V/T= 2.0172
 KE= 3.758501432286D+02 PE=-1.776822216103D+03 EE= 5.725716679760D+02
 Leave Link  502 at Mon Sep  1 17:21:04 2014, MaxMem=   131072000 cpu:        10.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:21:04 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 17:21:04 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:21:07 2014, MaxMem=   131072000 cpu:         3.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.65478755D-02-3.29983242D-03 1.08999256D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002729   -0.000001232    0.000037354
      2        6           0.000015387    0.000014544   -0.000004155
      3        6           0.001929681    0.000057656   -0.001352941
      4        6          -0.001461718    0.000041420    0.001827534
      5        6           0.000010560    0.000017914   -0.000006724
      6        1          -0.000011835   -0.000005125   -0.000000559
      7        1          -0.000010061    0.000009458   -0.000007138
      8        1          -0.000010026   -0.000021676   -0.000006930
      9        6          -0.003124272   -0.000428101   -0.000202925
     10        6           0.002628315    0.000350947   -0.000298290
     11        1          -0.000000470   -0.000000025    0.000009700
     12        1           0.000024106   -0.000026177    0.000010677
     13        1          -0.000002620    0.000004805    0.000007842
     14        6          -0.000012626    0.000014009   -0.000001355
     15        1          -0.000000563   -0.000003964    0.000008955
     16        6           0.000010680    0.000012288   -0.000000634
     17        1          -0.000012164   -0.000000672    0.000002941
     18        1           0.000004717    0.000001200    0.000002586
     19        6           0.000024999   -0.000031757   -0.000042349
     20        1          -0.000004820   -0.000005512    0.000016412
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003124272 RMS     0.000684969
 Leave Link  716 at Mon Sep  1 17:21:07 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002468937 RMS     0.000388207
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point    12 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13894D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4
 DE= -1.10D-06 DEPred=-1.29D-06 R= 8.56D-01
 TightC=F SS=  1.41D+00  RLast= 9.82D-03 DXNew= 3.1715D+00 2.9460D-02
 Trust test= 8.56D-01 RLast= 9.82D-03 DXMaxT set to 1.89D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00238   0.01366   0.01748   0.01937   0.01950
     Eigenvalues ---    0.02091   0.02101   0.02289   0.02383   0.02674
     Eigenvalues ---    0.02721   0.02788   0.03071   0.03537   0.04186
     Eigenvalues ---    0.04325   0.12810   0.13434   0.14749   0.14910
     Eigenvalues ---    0.15850   0.15996   0.16015   0.16075   0.16082
     Eigenvalues ---    0.16239   0.17814   0.18809   0.21838   0.22360
     Eigenvalues ---    0.22764   0.23914   0.24683   0.30815   0.32885
     Eigenvalues ---    0.33439   0.33669   0.33883   0.34058   0.34088
     Eigenvalues ---    0.34106   0.34302   0.34470   0.34540   0.35667
     Eigenvalues ---    0.37245   0.40358   0.40558   0.44137   0.47204
     Eigenvalues ---    0.50075   0.57181   0.705601000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-4.69025812D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  8.52D-05 SmlDif=  1.00D-05
 RMS Error=  0.3967838919D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.85835    0.13545    0.00620
 Iteration  1 RMS(Cart)=  0.00031251 RMS(Int)=  0.00000035
 Iteration  2 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000034
 Iteration  1 RMS(Cart)=  0.00000051 RMS(Int)=  0.00000025
 ITry= 1 IFail=0 DXMaxC= 1.29D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68617   0.00002   0.00004  -0.00002   0.00002   2.68619
    R2        2.83063  -0.00002  -0.00002  -0.00004  -0.00006   2.83058
    R3        2.68701  -0.00003  -0.00006  -0.00004  -0.00009   2.68692
    R4        2.65018   0.00000  -0.00004   0.00001  -0.00002   2.65016
    R5        2.07420   0.00001   0.00001   0.00001   0.00002   2.07422
    R6        2.68640  -0.00003   0.00001  -0.00005  -0.00004   2.68636
    R7        2.07602   0.00001   0.00003   0.00000   0.00003   2.07604
    R8        2.68303   0.00000  -0.00002   0.00001  -0.00001   2.68301
    R9        2.83603   0.00003  -0.00004   0.00012   0.00008   2.83611
   R10        2.07487  -0.00002  -0.00002  -0.00003  -0.00005   2.07482
   R11        2.65139   0.00001   0.00002   0.00003   0.00005   2.65143
   R12        2.53819   0.00003  -0.00002   0.00004   0.00002   2.53821
   R13        2.08021  -0.00002  -0.00002  -0.00003  -0.00005   2.08016
   R14        2.07191   0.00001   0.00004  -0.00002   0.00002   2.07193
   R15        2.07189   0.00000   0.00002  -0.00003  -0.00001   2.07189
   R16        2.07952   0.00001   0.00001   0.00000   0.00002   2.07953
   R17        2.54014  -0.00001  -0.00002   0.00001  -0.00001   2.54013
   R18        2.07107   0.00001   0.00001   0.00000   0.00001   2.07108
   R19        2.07155   0.00000   0.00000   0.00000   0.00000   2.07155
   R20        2.07614   0.00001   0.00002   0.00001   0.00003   2.07617
    A1        2.14664   0.00000   0.00002  -0.00002   0.00000   2.14664
    A2        2.05683   0.00001   0.00000  -0.00001   0.00000   2.05682
    A3        2.07972  -0.00001  -0.00002   0.00002   0.00000   2.07972
    A4        2.11017   0.00000   0.00001   0.00000   0.00001   2.11019
    A5        2.08964   0.00000  -0.00001   0.00000  -0.00001   2.08963
    A6        2.08337   0.00000   0.00000   0.00000   0.00000   2.08337
    A7        2.11466  -0.00002  -0.00002   0.00002   0.00000   2.11466
    A8        2.08854   0.00001   0.00005  -0.00001   0.00004   2.08858
    A9        2.07999   0.00000  -0.00003  -0.00001  -0.00005   2.07994
   A10        2.05983   0.00002   0.00001  -0.00003  -0.00002   2.05980
   A11        2.08903  -0.00001   0.00001  -0.00004  -0.00003   2.08899
   A12        2.13363   0.00002  -0.00001   0.00008   0.00006   2.13369
   A13        2.08607   0.00002  -0.00002   0.00008   0.00006   2.08613
   A14        2.10833  -0.00001   0.00001   0.00002   0.00003   2.10836
   A15        2.08870  -0.00001   0.00001  -0.00009  -0.00008   2.08862
   A16        2.18820   0.00009   0.00002   0.00033   0.00035   2.18855
   A17        2.00975  -0.00008  -0.00003  -0.00030  -0.00032   2.00943
   A18        2.08251   0.00008   0.00003  -0.00002   0.00001   2.08252
   A19        2.13392   0.00000   0.00001   0.00000   0.00000   2.13392
   A20        2.11973   0.00001  -0.00003   0.00008   0.00005   2.11977
   A21        2.02952  -0.00001   0.00003  -0.00007  -0.00005   2.02948
   A22        1.99705   0.00001   0.00000   0.00002   0.00002   1.99707
   A23        2.20997  -0.00001  -0.00002   0.00000  -0.00001   2.20995
   A24        2.07617   0.00000   0.00001  -0.00002  -0.00001   2.07616
   A25        2.14080   0.00000  -0.00001   0.00003   0.00003   2.14083
   A26        2.11573  -0.00001   0.00000  -0.00004  -0.00003   2.11569
   A27        2.02666   0.00000   0.00000   0.00001   0.00001   2.02667
   A28        2.11653  -0.00001  -0.00001  -0.00001  -0.00002   2.11651
   A29        2.07803   0.00000  -0.00001   0.00001   0.00001   2.07803
   A30        2.08863   0.00001   0.00001   0.00000   0.00001   2.08864
    D1       -3.13736   0.00000  -0.00029   0.00004  -0.00025  -3.13761
    D2        0.00462  -0.00004   0.00002   0.00002   0.00004   0.00465
    D3        0.00199  -0.00008  -0.00023  -0.00009  -0.00032   0.00167
    D4       -3.13922  -0.00012   0.00007  -0.00011  -0.00004  -3.13926
    D5        3.14087  -0.00004   0.00019  -0.00013   0.00006   3.14093
    D6       -0.00111  -0.00004   0.00017  -0.00006   0.00011  -0.00100
    D7        0.00155   0.00004   0.00013   0.00000   0.00014   0.00168
    D8       -3.14043   0.00004   0.00011   0.00007   0.00018  -3.14025
    D9        0.00252   0.00008   0.00037   0.00005   0.00042   0.00294
   D10       -3.13682   0.00012  -0.00007  -0.00010  -0.00017  -3.13698
   D11       -3.14123   0.00000   0.00042  -0.00007   0.00035  -3.14088
   D12        0.00262   0.00004  -0.00001  -0.00023  -0.00024   0.00238
   D13       -0.00238  -0.00017  -0.00010   0.00006  -0.00004  -0.00242
   D14        3.14000  -0.00010   0.00016   0.00005   0.00021   3.14021
   D15        3.13882  -0.00012  -0.00040   0.00008  -0.00032   3.13850
   D16       -0.00198  -0.00006  -0.00014   0.00007  -0.00007  -0.00205
   D17       -0.00167   0.00040   0.00029   0.00001   0.00030  -0.00137
   D18       -3.10399  -0.00044   0.00027  -0.00008   0.00019  -3.10380
   D19        3.13913   0.00034   0.00003   0.00002   0.00005   3.13918
   D20        0.03682  -0.00050   0.00001  -0.00007  -0.00006   0.03676
   D21        3.13458  -0.00034  -0.00017   0.00025   0.00007   3.13466
   D22        0.00616  -0.00040  -0.00016  -0.00004  -0.00020   0.00595
   D23       -0.04735   0.00052  -0.00015   0.00034   0.00018  -0.04717
   D24        3.10740   0.00046  -0.00014   0.00004  -0.00009   3.10731
   D25        2.61800   0.00247   0.00000   0.00000   0.00000   2.61800
   D26       -0.44342   0.00113  -0.00034  -0.00024  -0.00058  -0.44401
   D27       -0.48260   0.00160  -0.00002  -0.00009  -0.00011  -0.48271
   D28        2.73917   0.00026  -0.00036  -0.00034  -0.00069   2.73847
   D29       -0.00669   0.00016  -0.00018   0.00001  -0.00016  -0.00685
   D30        3.13263   0.00012   0.00026   0.00017   0.00043   3.13306
   D31       -3.13510   0.00010  -0.00016  -0.00028  -0.00044  -3.13554
   D32        0.00422   0.00006   0.00028  -0.00013   0.00015   0.00437
   D33        0.04164  -0.00069  -0.00034  -0.00010  -0.00044   0.04120
   D34       -3.10607  -0.00069  -0.00037   0.00020  -0.00017  -3.10625
   D35        3.09999   0.00069   0.00001   0.00015   0.00016   3.10014
   D36       -0.04772   0.00069  -0.00003   0.00044   0.00042  -0.04730
   D37        0.00071  -0.00001  -0.00018  -0.00007  -0.00025   0.00047
   D38       -3.14088   0.00000  -0.00003  -0.00008  -0.00012  -3.14100
   D39       -3.14128  -0.00001  -0.00020   0.00000  -0.00020  -3.14148
   D40        0.00031   0.00000  -0.00005  -0.00001  -0.00007   0.00024
         Item               Value     Threshold  Converged?
 Maximum Force            0.000065     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.001289     0.001800     YES
 RMS     Displacement     0.000313     0.001200     YES
 Predicted change in Energy=-6.378438D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4215         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4979         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4219         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4024         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0976         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4216         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0986         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4198         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.5008         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.098          -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4031         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3432         -DE/DX =    0.0                 !
 ! R13   R(9,12)                 1.1008         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.0964         -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0964         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1004         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3442         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0986         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9935         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8475         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1589         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.904          -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7276         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3685         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.161          -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6645         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.1744         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.0194         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              119.6925         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              122.248          -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.5231         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.7987         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.674          -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             125.3746         -DE/DX =    0.0001              !
 ! A17   A(4,9,12)             115.1503         -DE/DX =   -0.0001              !
 ! A18   A(10,9,12)            119.3192         -DE/DX =    0.0001              !
 ! A19   A(9,10,11)            122.2646         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.4513         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.2832         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4226         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6219         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9556         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6587         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2224         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.119          -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.2683         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.0622         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6694         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)          -179.7577         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.2645         -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)             0.1138         -DE/DX =   -0.0001              !
 ! D4    D(19,1,2,6)          -179.864          -DE/DX =   -0.0001              !
 ! D5    D(2,1,14,15)          179.9584         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)           -0.0637         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.0885         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)        -179.9335         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)             0.1442         -DE/DX =    0.0001              !
 ! D10   D(2,1,19,20)         -179.7263         -DE/DX =    0.0001              !
 ! D11   D(14,1,19,5)         -179.9792         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.1503         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)             -0.1366         -DE/DX =   -0.0002              !
 ! D14   D(1,2,3,7)            179.9085         -DE/DX =   -0.0001              !
 ! D15   D(6,2,3,4)            179.8412         -DE/DX =   -0.0001              !
 ! D16   D(6,2,3,7)             -0.1136         -DE/DX =   -0.0001              !
 ! D17   D(2,3,4,5)             -0.0959         -DE/DX =    0.0004              !
 ! D18   D(2,3,4,9)           -177.8455         -DE/DX =   -0.0004              !
 ! D19   D(7,3,4,5)            179.8592         -DE/DX =    0.0003              !
 ! D20   D(7,3,4,9)              2.1096         -DE/DX =   -0.0005              !
 ! D21   D(3,4,5,8)            179.5985         -DE/DX =   -0.0003              !
 ! D22   D(3,4,5,19)             0.3527         -DE/DX =   -0.0004              !
 ! D23   D(9,4,5,8)             -2.713          -DE/DX =    0.0005              !
 ! D24   D(9,4,5,19)           178.0412         -DE/DX =    0.0005              !
 ! D25   D(3,4,9,10)           150.0001         -DE/DX =    0.0025              !
 ! D26   D(3,4,9,12)           -25.4063         -DE/DX =    0.0011              !
 ! D27   D(5,4,9,10)           -27.6509         -DE/DX =    0.0016              !
 ! D28   D(5,4,9,12)           156.9427         -DE/DX =    0.0003              !
 ! D29   D(4,5,19,1)            -0.3833         -DE/DX =    0.0002              !
 ! D30   D(4,5,19,20)          179.4864         -DE/DX =    0.0001              !
 ! D31   D(8,5,19,1)          -179.628          -DE/DX =    0.0001              !
 ! D32   D(8,5,19,20)            0.2417         -DE/DX =    0.0001              !
 ! D33   D(4,9,10,11)            2.3856         -DE/DX =   -0.0007              !
 ! D34   D(4,9,10,13)         -177.9649         -DE/DX =   -0.0007              !
 ! D35   D(12,9,10,11)         177.6162         -DE/DX =    0.0007              !
 ! D36   D(12,9,10,13)          -2.7343         -DE/DX =    0.0007              !
 ! D37   D(1,14,16,17)           0.0408         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)        -179.9594         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -179.9822         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0177         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.03190207 RMS(Int)=  0.04690837
 Iteration  2 RMS(Cart)=  0.01441437 RMS(Int)=  0.04414907
 Iteration  3 RMS(Cart)=  0.00646521 RMS(Int)=  0.04315917
 Iteration  4 RMS(Cart)=  0.00291427 RMS(Int)=  0.04276795
 Iteration  5 RMS(Cart)=  0.00131589 RMS(Int)=  0.04260293
 Iteration  6 RMS(Cart)=  0.00059451 RMS(Int)=  0.04253078
 Iteration  7 RMS(Cart)=  0.00026865 RMS(Int)=  0.04249867
 Iteration  8 RMS(Cart)=  0.00012141 RMS(Int)=  0.04248426
 Iteration  9 RMS(Cart)=  0.00005487 RMS(Int)=  0.04247777
 Iteration 10 RMS(Cart)=  0.00002480 RMS(Int)=  0.04247484
 Iteration 11 RMS(Cart)=  0.00001121 RMS(Int)=  0.04247352
 Iteration 12 RMS(Cart)=  0.00000507 RMS(Int)=  0.04247292
 Iteration 13 RMS(Cart)=  0.00000229 RMS(Int)=  0.04247265
 Iteration 14 RMS(Cart)=  0.00000103 RMS(Int)=  0.04247253
 Iteration 15 RMS(Cart)=  0.00000047 RMS(Int)=  0.04247247
 Iteration  1 RMS(Cart)=  0.03191017 RMS(Int)=  0.03034799
 Iteration  2 RMS(Cart)=  0.03197461 RMS(Int)=  0.02829743
 Iteration  3 RMS(Cart)=  0.02890807 RMS(Int)=  0.03215351
 Iteration  4 RMS(Cart)=  0.01595685 RMS(Int)=  0.03605854
 Iteration  5 RMS(Cart)=  0.00877906 RMS(Int)=  0.03857853
 Iteration  6 RMS(Cart)=  0.00482019 RMS(Int)=  0.04005088
 Iteration  7 RMS(Cart)=  0.00264341 RMS(Int)=  0.04088176
 Iteration  8 RMS(Cart)=  0.00144868 RMS(Int)=  0.04134368
 Iteration  9 RMS(Cart)=  0.00079363 RMS(Int)=  0.04159862
 Iteration 10 RMS(Cart)=  0.00043468 RMS(Int)=  0.04173881
 Iteration 11 RMS(Cart)=  0.00023806 RMS(Int)=  0.04181575
 Iteration 12 RMS(Cart)=  0.00013036 RMS(Int)=  0.04185794
 Iteration 13 RMS(Cart)=  0.00007139 RMS(Int)=  0.04188105
 Iteration 14 RMS(Cart)=  0.00003909 RMS(Int)=  0.04189371
 Iteration 15 RMS(Cart)=  0.00002141 RMS(Int)=  0.04190065
 Iteration 16 RMS(Cart)=  0.00001172 RMS(Int)=  0.04190445
 Iteration 17 RMS(Cart)=  0.00000642 RMS(Int)=  0.04190653
 Iteration 18 RMS(Cart)=  0.00000351 RMS(Int)=  0.04190766
 Iteration 19 RMS(Cart)=  0.00000192 RMS(Int)=  0.04190829
 Iteration 20 RMS(Cart)=  0.00000105 RMS(Int)=  0.04190863
 Iteration 21 RMS(Cart)=  0.00000058 RMS(Int)=  0.04190882
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:21:07 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        0.172126   -1.410020    0.170489
      2          6           0       -0.544946   -0.900906   -0.945474
      3          6           0       -0.737751    0.478718   -1.109284
      4          6           0       -0.263736    1.411860   -0.145099
      5          6           0        0.501183    0.905491    0.939495
      6          1           0       -0.946412   -1.593894   -1.696641
      7          1           0       -1.275829    0.849895   -1.992377
      8          1           0        0.945177    1.605158    1.659936
      9          6           0       -0.426416    2.883175   -0.392884
     10          6           0       -0.018755    3.860369    0.444441
     11          1           0        0.391776    3.649261    1.441698
     12          1           0       -0.735001    3.159397   -1.413140
     13          1           0       -0.074986    4.918863    0.161010
     14          6           0        0.411885   -2.872606    0.388602
     15          1           0        0.991278   -3.108452    1.294002
     16          6           0       -0.005501   -3.880006   -0.397970
     17          1           0       -0.585743   -3.714665   -1.312985
     18          1           0        0.220908   -4.924211   -0.152368
     19          6           0        0.698772   -0.474240    1.101832
     20          1           0        1.281970   -0.843188    1.956716
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420831   0.000000
     3  C    2.456222   1.402629   0.000000
     4  C    2.872730   2.463445   1.423059   0.000000
     5  C    2.461958   2.812572   2.431992   1.420512   0.000000
     6  H    2.184287   1.098026   2.164313   3.450781   3.910456
     7  H    3.446996   2.166911   1.098706   2.180040   3.428810
     8  H    3.450704   3.910113   3.430698   2.181051   1.098044
     9  C    4.371175   3.826052   2.528156   1.500877   2.558693
    10  C    5.280955   4.987833   3.790327   2.530370   3.040842
    11  H    5.221163   5.223031   4.223231   2.820210   2.791496
    12  H    4.920399   4.091563   2.697846   2.209956   3.484700
    13  H    6.333713   5.942632   4.665597   3.525394   4.128580
    14  C    1.498071   2.565714   3.846648   4.370120   3.819093
    15  H    2.194986   3.499786   4.651142   4.907066   4.059262
    16  C    2.540773   3.076654   4.476677   5.304194   4.994649
    17  H    2.843668   2.837952   4.201079   5.267723   5.253657
    18  H    3.529328   4.171635   5.570131   6.354583   5.937688
    19  C    1.421422   2.433175   2.803705   2.457363   1.403229
    20  H    2.177995   3.429819   3.902187   3.448489   2.168466
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483563   0.000000
     8  H    5.007859   4.340816   0.000000
     9  C    4.691943   2.722886   2.780048   0.000000
    10  C    5.932434   4.072011   2.737256   1.349892   0.000000
    11  H    6.255445   4.733944   2.128905   2.149888   1.098920
    12  H    4.766429   2.441682   3.831769   1.101111   2.110681
    13  H    6.828343   4.757689   3.777321   2.138768   1.097226
    14  C    2.797913   4.730165   4.685196   5.868772   6.746964
    15  H    3.872012   5.622151   4.728018   6.383968   7.092700
    16  C    2.792520   5.150518   5.935132   6.776269   7.786093
    17  H    2.185164   4.666155   6.283509   6.663593   7.796869
    18  H    3.852068   6.242288   6.814813   7.837867   8.808091
    19  C    3.433906   3.902117   2.167047   3.843496   4.442505
    20  H    4.344683   5.000421   2.489157   4.724932   5.109042
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.108005   0.000000
    13  H    1.862772   2.451385   0.000000
    14  C    6.606372   6.398959   7.809983   0.000000
    15  H    6.785860   7.042343   8.176698   1.100486   0.000000
    16  C    7.760932   7.149541   8.816881   1.344530   2.109889
    17  H    7.922829   6.876412   8.773331   2.144696   3.106585
    18  H    8.722079   8.236991   9.852506   2.130306   2.445902
    19  C    4.148857   4.645870   5.528962   2.518563   2.657360
    20  H    4.608664   5.607565   6.186043   2.708241   2.378049
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096025   0.000000
    18  H    1.096333   1.860301   0.000000
    19  C    3.787433   4.240480   4.647969   0.000000
    20  H    4.052702   4.735470   4.714747   1.098667   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 2.12D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.411600    0.242409    0.003495
      2          6           0        0.903976   -1.084619    0.012271
      3          6           0       -0.477479   -1.327380    0.016569
      4          6           0       -1.416525   -0.258928    0.057806
      5          6           0       -0.908491    1.065986   -0.008208
      6          1           0        1.600135   -1.933725    0.005773
      7          1           0       -0.846173   -2.362247    0.000164
      8          1           0       -1.608431    1.910771   -0.054288
      9          6           0       -2.885607   -0.558177   -0.012038
     10          6           0       -3.867858    0.367290    0.017999
     11          1           0       -3.668313    1.433588    0.193542
     12          1           0       -3.144778   -1.591578   -0.290169
     13          1           0       -4.918768    0.093428   -0.138507
     14          6           0        2.876411    0.556101   -0.008337
     15          1           0        3.111208    1.631144   -0.023176
     16          6           0        3.886842   -0.330892   -0.002201
     17          1           0        3.722695   -1.414458    0.012280
     18          1           0        4.932462   -0.001441   -0.011459
     19          6           0        0.473336    1.309961   -0.017351
     20          1           0        0.842734    2.344009   -0.054193
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.6149956      0.6865242      0.5979071
 Leave Link  202 at Mon Sep  1 17:21:07 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.9734325550 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=   20 SFac= 1.00D+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 17:21:07 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:21:08 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:21:08 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992    0.003370    0.000099   -0.002095 Ang=   0.45 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.203942704641    
 Leave Link  401 at Mon Sep  1 17:21:08 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.223948821266    
 DIIS: error= 2.11D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.223948821266     IErMin= 1 ErrMin= 2.11D-02
 ErrMax= 2.11D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 2.52D-02
 IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.83D-03 MaxDP=1.29D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.252528853551     Delta-E=       -0.028580032285 Rises=F Damp=F
 DIIS: error= 1.71D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.252528853551     IErMin= 2 ErrMin= 1.71D-02
 ErrMax= 1.71D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-02 BMatP= 2.52D-02
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.000D+00 0.100D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=7.78D-03 MaxDP=9.47D-02 DE=-2.86D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.282064197661     Delta-E=       -0.029535344110 Rises=F Damp=F
 DIIS: error= 1.12D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.282064197661     IErMin= 3 ErrMin= 1.12D-02
 ErrMax= 1.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 2.52D-02
 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
 Coeff-Com:  0.716D-01 0.369D+00 0.559D+00
 Coeff-En:   0.000D+00 0.233D+00 0.767D+00
 Coeff:      0.636D-01 0.354D+00 0.583D+00
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=3.80D-03 MaxDP=6.50D-02 DE=-2.95D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.300953724144     Delta-E=       -0.018889526483 Rises=F Damp=F
 DIIS: error= 8.86D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.300953724144     IErMin= 4 ErrMin= 8.86D-03
 ErrMax= 8.86D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-03 BMatP= 1.79D-02
 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.86D-02
 Coeff-Com:  0.701D-02 0.190D+00 0.373D+00 0.431D+00
 Coeff-En:   0.000D+00 0.000D+00 0.815D-01 0.919D+00
 Coeff:      0.639D-02 0.173D+00 0.347D+00 0.474D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.57D-03 MaxDP=3.85D-02 DE=-1.89D-02 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.305470456078     Delta-E=       -0.004516731934 Rises=F Damp=F
 DIIS: error= 2.61D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.305470456078     IErMin= 5 ErrMin= 2.61D-03
 ErrMax= 2.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 3.84D-03
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02
 Coeff-Com: -0.167D-02 0.132D-01 0.434D-01 0.235D+00 0.710D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.568D-01 0.943D+00
 Coeff:     -0.163D-02 0.129D-01 0.422D-01 0.230D+00 0.716D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.79D-04 MaxDP=9.86D-03 DE=-4.52D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.305816117855     Delta-E=       -0.000345661777 Rises=F Damp=F
 DIIS: error= 4.58D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.305816117855     IErMin= 6 ErrMin= 4.58D-04
 ErrMax= 4.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 2.83D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03
 Coeff-Com: -0.107D-02-0.574D-03 0.830D-02 0.112D+00 0.405D+00 0.477D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.107D-02-0.571D-03 0.826D-02 0.111D+00 0.403D+00 0.479D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.12D-05 MaxDP=1.44D-03 DE=-3.46D-04 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.305834083890     Delta-E=       -0.000017966035 Rises=F Damp=F
 DIIS: error= 4.74D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.305834083890     IErMin= 7 ErrMin= 4.74D-05
 ErrMax= 4.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-08 BMatP= 1.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.470D-03-0.369D-03 0.313D-02 0.461D-01 0.167D+00 0.211D+00
 Coeff-Com:  0.573D+00
 Coeff:     -0.470D-03-0.369D-03 0.313D-02 0.461D-01 0.167D+00 0.211D+00
 Coeff:      0.573D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=9.57D-06 MaxDP=2.34D-04 DE=-1.80D-05 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   8  Pass 1  IDiag  1:
 E= -382.305853470576     Delta-E=       -0.000019386686 Rises=F Damp=F
 DIIS: error= 3.05D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.305853470576     IErMin= 1 ErrMin= 3.05D-05
 ErrMax= 3.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 2.71D-08
 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=9.57D-06 MaxDP=2.34D-04 DE=-1.94D-05 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.305853376826     Delta-E=        0.000000093749 Rises=F Damp=F
 DIIS: error= 6.03D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.305853470576     IErMin= 1 ErrMin= 3.05D-05
 ErrMax= 6.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 2.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.661D+00 0.339D+00
 Coeff:      0.661D+00 0.339D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.41D-06 MaxDP=1.62D-04 DE= 9.37D-08 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.305853506300     Delta-E=       -0.000000129473 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.305853506300     IErMin= 3 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 2.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D+00 0.836D-01 0.770D+00
 Coeff:      0.146D+00 0.836D-01 0.770D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=8.06D-06 DE=-1.29D-07 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.305853506383     Delta-E=       -0.000000000083 Rises=F Damp=F
 DIIS: error= 8.81D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.305853506383     IErMin= 4 ErrMin= 8.81D-07
 ErrMax= 8.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-11 BMatP= 1.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.628D-02 0.145D-02 0.429D+00 0.576D+00
 Coeff:     -0.628D-02 0.145D-02 0.429D+00 0.576D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.06D-07 MaxDP=4.29D-06 DE=-8.33D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.305853506451     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 2.75D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.305853506451     IErMin= 5 ErrMin= 2.75D-07
 ErrMax= 2.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-12 BMatP= 5.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-01-0.420D-02 0.192D+00 0.328D+00 0.496D+00
 Coeff:     -0.123D-01-0.420D-02 0.192D+00 0.328D+00 0.496D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.01D-08 MaxDP=1.15D-06 DE=-6.76D-11 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.305853506457     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 5.38D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.305853506457     IErMin= 6 ErrMin= 5.38D-08
 ErrMax= 5.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 4.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.415D-02-0.166D-02 0.411D-01 0.821D-01 0.195D+00 0.687D+00
 Coeff:     -0.415D-02-0.166D-02 0.411D-01 0.821D-01 0.195D+00 0.687D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=2.58D-07 DE=-5.91D-12 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.305853506457     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 3.53D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.305853506457     IErMin= 7 ErrMin= 3.53D-08
 ErrMax= 3.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-14 BMatP= 1.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-02-0.514D-03-0.208D-04 0.790D-02 0.581D-01 0.429D+00
 Coeff-Com:  0.506D+00
 Coeff:     -0.102D-02-0.514D-03-0.208D-04 0.790D-02 0.581D-01 0.429D+00
 Coeff:      0.506D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.63D-09 MaxDP=1.36D-07 DE=-6.82D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.305853506     A.U. after   14 cycles
            NFock= 14  Conv=0.56D-08     -V/T= 2.0172
 KE= 3.758387363767D+02 PE=-1.776577594828D+03 EE= 5.724595723896D+02
 Leave Link  502 at Mon Sep  1 17:21:21 2014, MaxMem=   131072000 cpu:        12.4
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:21:21 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 17:21:21 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:21:24 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-9.29679496D-03 7.88366722D-03-5.25825795D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000083787   -0.000739937   -0.000149184
      2        6          -0.000003693    0.000298961   -0.000906279
      3        6          -0.003991858    0.000005779    0.002081567
      4        6           0.006447886    0.000546259   -0.006939669
      5        6          -0.003428219   -0.000973062    0.003510487
      6        1           0.000415344    0.000289265   -0.000016877
      7        1          -0.000757322   -0.000006221    0.000459980
      8        1          -0.000735814   -0.001081520    0.000606463
      9        6           0.015436370    0.004609453    0.001802794
     10        6          -0.003523879   -0.003237868   -0.001589012
     11        1          -0.002318435    0.000744334   -0.001572024
     12        1          -0.007116212   -0.001365308    0.002355646
     13        1          -0.000728060   -0.000737587    0.000068562
     14        6          -0.000185061   -0.000024738   -0.000068370
     15        1          -0.000015307   -0.000007588   -0.000030069
     16        6           0.000053339    0.000236526    0.000189453
     17        1          -0.000011216    0.000025728    0.000049622
     18        1           0.000024686    0.000090834    0.000004112
     19        6           0.000376628    0.001212898    0.000204943
     20        1           0.000144610    0.000113794   -0.000062145
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015436370 RMS     0.002879554
 Leave Link  716 at Mon Sep  1 17:21:24 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006234606 RMS     0.001590482
 Search for a local minimum.
 Step number   1 out of a maximum of  100 on scan point    13 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14534D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00238   0.01395   0.01749   0.01940   0.01950
     Eigenvalues ---    0.02090   0.02101   0.02290   0.02430   0.02675
     Eigenvalues ---    0.02722   0.02791   0.03072   0.03536   0.04186
     Eigenvalues ---    0.04313   0.12731   0.13427   0.14702   0.14883
     Eigenvalues ---    0.15848   0.15996   0.16015   0.16069   0.16082
     Eigenvalues ---    0.16237   0.17775   0.18725   0.21826   0.22321
     Eigenvalues ---    0.22723   0.23888   0.24644   0.30811   0.32904
     Eigenvalues ---    0.33446   0.33669   0.33883   0.34058   0.34088
     Eigenvalues ---    0.34106   0.34302   0.34474   0.34542   0.35665
     Eigenvalues ---    0.37238   0.40349   0.40536   0.44130   0.47198
     Eigenvalues ---    0.50064   0.57181   0.705581000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.27655140D-03 EMin= 2.38253926D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.06521031 RMS(Int)=  0.00782297
 Iteration  2 RMS(Cart)=  0.01025325 RMS(Int)=  0.00095504
 Iteration  3 RMS(Cart)=  0.00015289 RMS(Int)=  0.00094144
 Iteration  4 RMS(Cart)=  0.00000020 RMS(Int)=  0.00094144
 Iteration  1 RMS(Cart)=  0.00007689 RMS(Int)=  0.00003789
 Iteration  2 RMS(Cart)=  0.00004228 RMS(Int)=  0.00004232
 Iteration  3 RMS(Cart)=  0.00002325 RMS(Int)=  0.00004785
 Iteration  4 RMS(Cart)=  0.00001279 RMS(Int)=  0.00005152
 Iteration  5 RMS(Cart)=  0.00000703 RMS(Int)=  0.00005370
 Iteration  6 RMS(Cart)=  0.00000387 RMS(Int)=  0.00005493
 Iteration  7 RMS(Cart)=  0.00000213 RMS(Int)=  0.00005562
 Iteration  8 RMS(Cart)=  0.00000117 RMS(Int)=  0.00005601
 Iteration  9 RMS(Cart)=  0.00000064 RMS(Int)=  0.00005622
 ITry= 1 IFail=0 DXMaxC= 3.39D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68498   0.00036   0.00000   0.00007  -0.00005   2.68493
    R2        2.83094  -0.00032   0.00000  -0.00148  -0.00148   2.82947
    R3        2.68610   0.00066   0.00000   0.00246   0.00235   2.68845
    R4        2.65059  -0.00056   0.00000  -0.00133  -0.00134   2.64924
    R5        2.07497  -0.00032   0.00000  -0.00075  -0.00075   2.07421
    R6        2.68919  -0.00033   0.00000  -0.00059  -0.00048   2.68871
    R7        2.07625   0.00000   0.00000  -0.00041  -0.00041   2.07585
    R8        2.68438   0.00121   0.00000   0.00280   0.00291   2.68729
    R9        2.83625  -0.00036   0.00000  -0.00917  -0.00917   2.82708
   R10        2.07500  -0.00059   0.00000  -0.00155  -0.00155   2.07346
   R11        2.65172  -0.00091   0.00000  -0.00278  -0.00277   2.64895
   R12        2.55093  -0.00623   0.00000  -0.00885  -0.00885   2.54208
   R13        2.08080  -0.00053   0.00000  -0.00116  -0.00116   2.07964
   R14        2.07666  -0.00243   0.00000  -0.00651  -0.00651   2.07014
   R15        2.07346  -0.00069   0.00000  -0.00260  -0.00260   2.07085
   R16        2.07962  -0.00003   0.00000  -0.00018  -0.00018   2.07944
   R17        2.54079  -0.00042   0.00000  -0.00012  -0.00012   2.54067
   R18        2.07119  -0.00003   0.00000  -0.00016  -0.00016   2.07103
   R19        2.07177  -0.00008   0.00000  -0.00018  -0.00018   2.07159
   R20        2.07618  -0.00001   0.00000  -0.00010  -0.00010   2.07608
    A1        2.14714   0.00001   0.00000   0.00039   0.00049   2.14763
    A2        2.05524   0.00009   0.00000  -0.00016  -0.00042   2.05482
    A3        2.08065  -0.00009   0.00000  -0.00003   0.00006   2.08071
    A4        2.11011  -0.00014   0.00000  -0.00075  -0.00089   2.10922
    A5        2.08944   0.00016   0.00000   0.00095   0.00101   2.09045
    A6        2.08359  -0.00002   0.00000  -0.00014  -0.00008   2.08352
    A7        2.11772   0.00016   0.00000   0.00224   0.00232   2.12004
    A8        2.08688  -0.00002   0.00000   0.00087   0.00081   2.08769
    A9        2.07852  -0.00014   0.00000  -0.00300  -0.00307   2.07545
   A10        2.05210   0.00027   0.00000   0.00253   0.00112   2.05322
   A11        2.08846  -0.00266   0.00000  -0.01496  -0.01676   2.07170
   A12        2.13396   0.00278   0.00000   0.02548   0.02377   2.15774
   A13        2.08467   0.00105   0.00000   0.00879   0.00873   2.09339
   A14        2.11140  -0.00034   0.00000  -0.00175  -0.00163   2.10977
   A15        2.08712  -0.00072   0.00000  -0.00704  -0.00710   2.08002
   A16        2.18280   0.00530   0.00000   0.04622   0.04164   2.22444
   A17        2.01447  -0.00367   0.00000  -0.02121  -0.02580   1.98867
   A18        2.06892  -0.00054   0.00000   0.00549   0.00093   2.06985
   A19        2.13727   0.00056   0.00000   0.00888   0.00884   2.14611
   A20        2.12075  -0.00070   0.00000  -0.00879  -0.00883   2.11192
   A21        2.02516   0.00014   0.00000  -0.00001  -0.00005   2.02511
   A22        1.99685   0.00008   0.00000   0.00060   0.00060   1.99745
   A23        2.21012  -0.00012   0.00000  -0.00044  -0.00044   2.20968
   A24        2.07621   0.00004   0.00000  -0.00016  -0.00016   2.07606
   A25        2.14090  -0.00002   0.00000   0.00001   0.00001   2.14091
   A26        2.11585  -0.00003   0.00000  -0.00020  -0.00020   2.11565
   A27        2.02644   0.00005   0.00000   0.00019   0.00019   2.02663
   A28        2.11688   0.00010   0.00000   0.00238   0.00226   2.11914
   A29        2.07765   0.00007   0.00000  -0.00064  -0.00060   2.07705
   A30        2.08858  -0.00016   0.00000  -0.00164  -0.00160   2.08698
    D1       -3.13606  -0.00020   0.00000  -0.00322  -0.00309  -3.13915
    D2       -0.00493   0.00008   0.00000   0.00307   0.00296  -0.00198
    D3       -0.01320   0.00021   0.00000   0.00945   0.00957  -0.00363
    D4        3.11793   0.00049   0.00000   0.01573   0.01562   3.13355
    D5        3.13260   0.00017   0.00000   0.00579   0.00579   3.13839
    D6       -0.00933   0.00016   0.00000   0.00515   0.00515  -0.00418
    D7        0.01000  -0.00025   0.00000  -0.00705  -0.00705   0.00295
    D8       -3.13193  -0.00026   0.00000  -0.00769  -0.00768  -3.13962
    D9        0.01728  -0.00037   0.00000  -0.01337  -0.01324   0.00404
   D10       -3.11063  -0.00056   0.00000  -0.02142  -0.02152  -3.13216
   D11        3.14088   0.00003   0.00000  -0.00120  -0.00107   3.13981
   D12        0.01297  -0.00016   0.00000  -0.00925  -0.00936   0.00361
   D13       -0.03743   0.00104   0.00000   0.02974   0.02951  -0.00792
   D14        3.11732   0.00077   0.00000   0.02046   0.01999   3.13731
   D15        3.11459   0.00077   0.00000   0.02347   0.02347   3.13807
   D16       -0.01384   0.00049   0.00000   0.01419   0.01395   0.00011
   D17        0.08171  -0.00208   0.00000  -0.06316  -0.06314   0.01857
   D18        3.08551   0.00121   0.00000   0.04222   0.04104   3.12656
   D19       -3.07298  -0.00181   0.00000  -0.05390  -0.05366  -3.12664
   D20       -0.06918   0.00148   0.00000   0.05148   0.05053  -0.01865
   D21        3.06255   0.00183   0.00000   0.05912   0.05948   3.12203
   D22       -0.07738   0.00194   0.00000   0.05920   0.05931  -0.01807
   D23        0.06258  -0.00110   0.00000  -0.04572  -0.04675   0.01584
   D24       -3.07734  -0.00099   0.00000  -0.04564  -0.04692  -3.12426
   D25        3.14159  -0.00424   0.00000   0.00000   0.00000  -3.14159
   D26       -0.20083   0.00203   0.00000   0.17802   0.17717  -0.02366
   D27       -0.14448  -0.00101   0.00000   0.10842   0.10873  -0.03575
   D28        2.79628   0.00526   0.00000   0.28644   0.28590   3.08218
   D29        0.02919  -0.00075   0.00000  -0.02191  -0.02211   0.00708
   D30       -3.12617  -0.00056   0.00000  -0.01379  -0.01377  -3.13994
   D31       -3.11074  -0.00064   0.00000  -0.02184  -0.02229  -3.13303
   D32        0.01709  -0.00045   0.00000  -0.01373  -0.01395   0.00314
   D33       -0.10356   0.00171   0.00000   0.07883   0.07954  -0.02402
   D34        3.03215   0.00365   0.00000   0.09578   0.09649   3.12864
   D35       -3.03860  -0.00444   0.00000  -0.10168  -0.10239  -3.14099
   D36        0.09711  -0.00249   0.00000  -0.08472  -0.08544   0.01168
   D37        0.00047  -0.00002   0.00000   0.00077   0.00077   0.00123
   D38       -3.14100  -0.00001   0.00000   0.00084   0.00084  -3.14016
   D39       -3.14148  -0.00004   0.00000   0.00011   0.00011  -3.14137
   D40        0.00024  -0.00003   0.00000   0.00018   0.00018   0.00042
         Item               Value     Threshold  Converged?
 Maximum Force            0.006235     0.000450     NO 
 RMS     Force            0.001453     0.000300     NO 
 Maximum Displacement     0.339331     0.001800     NO 
 RMS     Displacement     0.071505     0.001200     NO 
 Predicted change in Energy=-2.555901D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:21:24 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        0.180525   -1.418287    0.172032
      2          6           0       -0.515096   -0.893736   -0.950306
      3          6           0       -0.690481    0.488468   -1.105646
      4          6           0       -0.190310    1.413049   -0.146821
      5          6           0        0.517562    0.888004    0.969190
      6          1           0       -0.918111   -1.576320   -1.709544
      7          1           0       -1.228122    0.872203   -1.983354
      8          1           0        0.935523    1.568160    1.721919
      9          6           0       -0.395493    2.875797   -0.384230
     10          6           0        0.000507    3.895106    0.399215
     11          1           0        0.522723    3.747442    1.350817
     12          1           0       -0.914567    3.106778   -1.326731
     13          1           0       -0.196794    4.934967    0.115235
     14          6           0        0.398830   -2.884133    0.385367
     15          1           0        0.958077   -3.132901    1.299815
     16          6           0       -0.016188   -3.881351   -0.415199
     17          1           0       -0.576914   -3.703184   -1.339820
     18          1           0        0.192505   -4.929647   -0.171773
     19          6           0        0.693323   -0.494023    1.124270
     20          1           0        1.242499   -0.876391    1.995564
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420805   0.000000
     3  C    2.454960   1.401919   0.000000
     4  C    2.873265   2.464211   1.422803   0.000000
     5  C    2.463339   2.815217   2.433915   1.422053   0.000000
     6  H    2.184560   1.097627   2.163298   3.450816   3.912757
     7  H    3.446204   2.166595   1.098491   2.177711   3.430041
     8  H    3.448338   3.912290   3.435803   2.187177   1.097225
     9  C    4.368110   3.813676   2.511334   1.496026   2.572301
    10  C    5.321294   5.002006   3.787777   2.548563   3.104010
    11  H    5.309557   5.283254   4.257580   2.863691   2.884797
    12  H    4.890985   4.037993   2.637166   2.187568   3.499315
    13  H    6.364703   5.933841   4.637417   3.531660   4.197315
    14  C    1.497289   2.565339   3.845017   4.369907   3.818896
    15  H    2.194626   3.499592   4.649548   4.906854   4.058454
    16  C    2.539728   3.075889   4.475120   5.304057   4.994814
    17  H    2.842563   2.836995   4.199723   5.267689   5.254371
    18  H    3.528171   4.170778   5.568460   6.354287   5.937384
    19  C    1.422668   2.433909   2.802272   2.456299   1.401764
    20  H    2.178694   3.430392   3.900865   3.447360   2.166118
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483213   0.000000
     8  H    5.009855   4.346810   0.000000
     9  C    4.674498   2.695340   2.813784   0.000000
    10  C    5.935253   4.040310   2.835221   1.345211   0.000000
    11  H    6.307476   4.738054   2.248865   2.147853   1.095473
    12  H    4.698720   2.350063   3.883870   1.100499   2.106587
    13  H    6.800513   4.687618   3.898585   2.128175   1.095848
    14  C    2.798814   4.729469   4.679458   5.865153   6.790946
    15  H    3.872889   5.621346   4.720027   6.385343   7.149889
    16  C    2.793199   5.150163   5.930446   6.767856   7.819005
    17  H    2.185557   4.666087   6.280826   6.650492   7.816116
    18  H    3.852662   6.241913   6.808791   7.830443   8.845290
    19  C    3.434907   3.900751   2.160658   3.849257   4.502239
    20  H    4.345797   4.999334   2.478900   4.735541   5.182476
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105723   0.000000
    13  H    1.858651   2.436542   0.000000
    14  C    6.702629   6.367677   7.846405   0.000000
    15  H    6.894292   7.024182   8.235743   1.100390   0.000000
    16  C    7.849059   7.104359   8.834107   1.344466   2.109655
    17  H    7.997534   6.818340   8.768086   2.144572   3.106300
    18  H    8.815850   8.194124   9.876464   2.130047   2.445397
    19  C    4.250936   4.643112   5.593246   2.518994   2.657929
    20  H    4.723729   5.617492   6.275276   2.708420   2.378402
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095939   0.000000
    18  H    1.096236   1.860256   0.000000
    19  C    3.787791   4.240749   4.648150   0.000000
    20  H    4.052882   4.735589   4.714734   1.098613   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.46D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.418534    0.241871    0.001895
      2          6           0        0.897206   -1.079833    0.002850
      3          6           0       -0.486193   -1.306946    0.004052
      4          6           0       -1.415726   -0.229802    0.013974
      5          6           0       -0.893205    1.092691   -0.000704
      6          1           0        1.583481   -1.936450   -0.001556
      7          1           0       -0.867173   -2.337250    0.000686
      8          1           0       -1.576232    1.951319   -0.012331
      9          6           0       -2.878484   -0.542967   -0.005025
     10          6           0       -3.902031    0.329909    0.000501
     11          1           0       -3.759582    1.415264    0.042610
     12          1           0       -3.104268   -1.619139   -0.049469
     13          1           0       -4.940791   -0.018067   -0.027322
     14          6           0        2.885632    0.541001   -0.002463
     15          1           0        3.131688    1.613523   -0.005903
     16          6           0        3.886798   -0.356358   -0.001466
     17          1           0        3.711478   -1.438179    0.001685
     18          1           0        4.935625   -0.037469   -0.003613
     19          6           0        0.490043    1.319772   -0.002370
     20          1           0        0.870330    2.350420   -0.012250
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.6368396      0.6829934      0.5953183
 Leave Link  202 at Mon Sep  1 17:21:24 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.6974504123 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=   20 SFac= 1.00D+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 17:21:24 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:21:25 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:21:26 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000218    0.000054    0.000717 Ang=   0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.206366474801    
 Leave Link  401 at Mon Sep  1 17:21:27 2014, MaxMem=   131072000 cpu:         0.6
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.298054837514    
 DIIS: error= 6.41D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.298054837514     IErMin= 1 ErrMin= 6.41D-03
 ErrMax= 6.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 2.68D-03
 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.504 Goal=   None    Shift=    0.000
 GapD=    0.504 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.67D-03 MaxDP=5.06D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.307911424818     Delta-E=       -0.009856587305 Rises=F Damp=F
 DIIS: error= 9.78D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.307911424818     IErMin= 2 ErrMin= 9.78D-04
 ErrMax= 9.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-05 BMatP= 2.68D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03
 Coeff-Com: -0.125D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.124D+00 0.112D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.95D-04 MaxDP=7.57D-03 DE=-9.86D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.308082429118     Delta-E=       -0.000171004300 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308082429118     IErMin= 3 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-06 BMatP= 4.15D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
 Coeff-Com: -0.471D-01 0.403D+00 0.644D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.470D-01 0.402D+00 0.644D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=7.48D-05 MaxDP=2.09D-03 DE=-1.71D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.308084610948     Delta-E=       -0.000002181830 Rises=F Damp=F
 DIIS: error= 1.64D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308084610948     IErMin= 4 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 3.83D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
 Coeff-Com: -0.183D-02 0.176D-02 0.436D+00 0.564D+00
 Coeff-En:   0.000D+00 0.000D+00 0.390D+00 0.610D+00
 Coeff:     -0.183D-02 0.175D-02 0.436D+00 0.564D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.51D-05 MaxDP=1.07D-03 DE=-2.18D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.308087654671     Delta-E=       -0.000003043723 Rises=F Damp=F
 DIIS: error= 2.38D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308087654671     IErMin= 5 ErrMin= 2.38D-05
 ErrMax= 2.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 2.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-03-0.127D-01 0.161D+00 0.243D+00 0.608D+00
 Coeff:      0.785D-03-0.127D-01 0.161D+00 0.243D+00 0.608D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=6.23D-06 MaxDP=1.31D-04 DE=-3.04D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.308117126288     Delta-E=       -0.000029471617 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308117126288     IErMin= 1 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=6.23D-06 MaxDP=1.31D-04 DE=-2.95D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308117093855     Delta-E=        0.000000032433 Rises=F Damp=F
 DIIS: error= 2.69D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.308117126288     IErMin= 1 ErrMin= 1.45D-05
 ErrMax= 2.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.631D+00 0.369D+00
 Coeff:      0.631D+00 0.369D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.35D-06 MaxDP=7.27D-05 DE= 3.24D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308117143661     Delta-E=       -0.000000049806 Rises=F Damp=F
 DIIS: error= 2.05D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308117143661     IErMin= 3 ErrMin= 2.05D-06
 ErrMax= 2.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D+00 0.150D+00 0.630D+00
 Coeff:      0.220D+00 0.150D+00 0.630D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.77D-07 MaxDP=1.35D-05 DE=-4.98D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308117143847     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308117143847     IErMin= 4 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-11 BMatP= 2.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-02 0.146D-01 0.399D+00 0.588D+00
 Coeff:     -0.151D-02 0.146D-01 0.399D+00 0.588D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=2.11D-07 MaxDP=5.60D-06 DE=-1.86D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.308117143959     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 2.16D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308117143959     IErMin= 5 ErrMin= 2.16D-07
 ErrMax= 2.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 8.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.873D-02 0.261D-02 0.197D+00 0.316D+00 0.494D+00
 Coeff:     -0.873D-02 0.261D-02 0.197D+00 0.316D+00 0.494D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.61D-08 MaxDP=8.27D-07 DE=-1.12D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.308117143961     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 5.68D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308117143961     IErMin= 6 ErrMin= 5.68D-08
 ErrMax= 5.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 2.97D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-02-0.329D-03 0.437D-01 0.726D-01 0.232D+00 0.656D+00
 Coeff:     -0.348D-02-0.329D-03 0.437D-01 0.726D-01 0.232D+00 0.656D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=2.32D-07 DE=-2.05D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.308117143961     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.50D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.308117143961     IErMin= 7 ErrMin= 1.50D-08
 ErrMax= 1.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-14 BMatP= 1.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-02-0.222D-03 0.107D-01 0.171D-01 0.772D-01 0.316D+00
 Coeff-Com:  0.580D+00
 Coeff:     -0.113D-02-0.222D-03 0.107D-01 0.171D-01 0.772D-01 0.316D+00
 Coeff:      0.580D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.20D-09 MaxDP=8.49D-08 DE=-5.68D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308117144     A.U. after   12 cycles
            NFock= 12  Conv=0.42D-08     -V/T= 2.0172
 KE= 3.758467047838D+02 PE=-1.776006546301D+03 EE= 5.721542739608D+02
 Leave Link  502 at Mon Sep  1 17:21:38 2014, MaxMem=   131072000 cpu:        11.4
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:21:38 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 17:21:38 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:21:42 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        = 5.35700139D-03-9.16134258D-04-7.67590051D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000268806    0.000250619    0.000138612
      2        6          -0.000004731   -0.000062479   -0.000290058
      3        6          -0.000993756   -0.000055542    0.000621295
      4        6           0.002450595   -0.001201866   -0.000845983
      5        6          -0.001128609    0.000934854    0.000204738
      6        1          -0.000013879   -0.000010289    0.000031057
      7        1          -0.000165136   -0.000075340   -0.000085569
      8        1          -0.000264040    0.000821766    0.000178134
      9        6           0.000972596    0.001898229   -0.000765562
     10        6          -0.001018127   -0.001642061    0.000205331
     11        1           0.000524040   -0.000638864    0.000304624
     12        1          -0.000637634    0.000176313    0.000327709
     13        1          -0.000021514    0.000315300   -0.000079229
     14        6          -0.000137510   -0.000255798   -0.000010946
     15        1           0.000014364   -0.000001691    0.000038434
     16        6           0.000070601    0.000132375    0.000143963
     17        1          -0.000047443    0.000027856   -0.000009844
     18        1           0.000048402    0.000005581   -0.000012383
     19        6           0.000114846   -0.000599946   -0.000149841
     20        1          -0.000031870   -0.000019017    0.000055516
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002450595 RMS     0.000628022
 Leave Link  716 at Mon Sep  1 17:21:42 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003276032 RMS     0.000655921
 Search for a local minimum.
 Step number   2 out of a maximum of  100 on scan point    13 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .65218D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -2.26D-03 DEPred=-2.56D-03 R= 8.86D-01
 TightC=F SS=  1.41D+00  RLast= 4.35D-01 DXNew= 3.1715D+00 1.3054D+00
 Trust test= 8.86D-01 RLast= 4.35D-01 DXMaxT set to 1.89D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00238   0.01371   0.01746   0.01920   0.01951
     Eigenvalues ---    0.02094   0.02101   0.02287   0.02415   0.02674
     Eigenvalues ---    0.02718   0.02776   0.03081   0.03538   0.04187
     Eigenvalues ---    0.04354   0.12912   0.13510   0.14879   0.15392
     Eigenvalues ---    0.15879   0.15998   0.16015   0.16075   0.16086
     Eigenvalues ---    0.16238   0.17881   0.20222   0.21902   0.22366
     Eigenvalues ---    0.22772   0.23979   0.24696   0.30978   0.32894
     Eigenvalues ---    0.33444   0.33669   0.33884   0.34059   0.34101
     Eigenvalues ---    0.34127   0.34311   0.34474   0.34537   0.35674
     Eigenvalues ---    0.37288   0.40364   0.40556   0.44140   0.47311
     Eigenvalues ---    0.50074   0.57181   0.699961000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.13267601D-04 EMin= 2.38255208D-03
 Quartic linear search produced a step of  0.06656.
 Iteration  1 RMS(Cart)=  0.02555991 RMS(Int)=  0.00045652
 Iteration  2 RMS(Cart)=  0.00056322 RMS(Int)=  0.00010111
 Iteration  3 RMS(Cart)=  0.00000027 RMS(Int)=  0.00010111
 Iteration  1 RMS(Cart)=  0.00001378 RMS(Int)=  0.00000677
 Iteration  2 RMS(Cart)=  0.00000759 RMS(Int)=  0.00000756
 Iteration  3 RMS(Cart)=  0.00000418 RMS(Int)=  0.00000855
 Iteration  4 RMS(Cart)=  0.00000230 RMS(Int)=  0.00000921
 Iteration  5 RMS(Cart)=  0.00000127 RMS(Int)=  0.00000960
 Iteration  6 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000982
 ITry= 1 IFail=0 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68493   0.00043   0.00000   0.00193   0.00191   2.68684
    R2        2.82947   0.00010  -0.00010   0.00111   0.00101   2.83047
    R3        2.68845  -0.00007   0.00016   0.00036   0.00049   2.68894
    R4        2.64924   0.00017  -0.00009   0.00078   0.00070   2.64994
    R5        2.07421  -0.00001  -0.00005  -0.00036  -0.00041   2.07381
    R6        2.68871   0.00007  -0.00003  -0.00032  -0.00033   2.68838
    R7        2.07585   0.00012  -0.00003   0.00071   0.00068   2.07653
    R8        2.68729  -0.00101   0.00019  -0.00149  -0.00127   2.68602
    R9        2.82708   0.00013  -0.00061   0.00206   0.00145   2.82853
   R10        2.07346   0.00053  -0.00010   0.00164   0.00154   2.07499
   R11        2.64895   0.00038  -0.00018   0.00088   0.00069   2.64964
   R12        2.54208  -0.00139  -0.00059  -0.00088  -0.00147   2.54061
   R13        2.07964   0.00006  -0.00008  -0.00031  -0.00039   2.07926
   R14        2.07014   0.00060  -0.00043   0.00128   0.00085   2.07099
   R15        2.07085   0.00032  -0.00017   0.00176   0.00158   2.07244
   R16        2.07944   0.00004  -0.00001   0.00006   0.00004   2.07948
   R17        2.54067  -0.00021  -0.00001  -0.00033  -0.00033   2.54034
   R18        2.07103   0.00004  -0.00001  -0.00008  -0.00009   2.07093
   R19        2.07159   0.00000  -0.00001   0.00003   0.00002   2.07161
   R20        2.07608   0.00003  -0.00001   0.00003   0.00002   2.07610
    A1        2.14763  -0.00001   0.00003  -0.00040  -0.00035   2.14728
    A2        2.05482   0.00016  -0.00003   0.00132   0.00125   2.05607
    A3        2.08071  -0.00015   0.00000  -0.00090  -0.00088   2.07983
    A4        2.10922  -0.00008  -0.00006   0.00042   0.00035   2.10956
    A5        2.09045   0.00002   0.00007  -0.00029  -0.00022   2.09022
    A6        2.08352   0.00006  -0.00001  -0.00012  -0.00012   2.08340
    A7        2.12004  -0.00048   0.00015  -0.00324  -0.00306   2.11698
    A8        2.08769   0.00012   0.00005   0.00045   0.00049   2.08818
    A9        2.07545   0.00037  -0.00020   0.00280   0.00258   2.07803
   A10        2.05322   0.00072   0.00007   0.00398   0.00380   2.05702
   A11        2.07170   0.00211  -0.00112   0.01083   0.00938   2.08108
   A12        2.15774  -0.00280   0.00158  -0.01390  -0.01265   2.14508
   A13        2.09339  -0.00062   0.00058  -0.00478  -0.00422   2.08917
   A14        2.10977  -0.00010  -0.00011  -0.00057  -0.00064   2.10913
   A15        2.08002   0.00072  -0.00047   0.00535   0.00486   2.08488
   A16        2.22444  -0.00328   0.00277  -0.02112  -0.01875   2.20568
   A17        1.98867   0.00185  -0.00172   0.01069   0.00857   1.99724
   A18        2.06985   0.00144   0.00006   0.01075   0.01041   2.08025
   A19        2.14611  -0.00081   0.00059  -0.00846  -0.00788   2.13823
   A20        2.11192   0.00043  -0.00059   0.00620   0.00560   2.11751
   A21        2.02511   0.00038   0.00000   0.00235   0.00233   2.02744
   A22        1.99745   0.00001   0.00004  -0.00014  -0.00010   1.99735
   A23        2.20968  -0.00004  -0.00003   0.00060   0.00057   2.21025
   A24        2.07606   0.00003  -0.00001  -0.00046  -0.00047   2.07559
   A25        2.14091  -0.00003   0.00000   0.00006   0.00006   2.14097
   A26        2.11565   0.00000  -0.00001  -0.00011  -0.00013   2.11553
   A27        2.02663   0.00002   0.00001   0.00005   0.00007   2.02669
   A28        2.11914  -0.00020   0.00015  -0.00167  -0.00154   2.11760
   A29        2.07705   0.00010  -0.00004   0.00080   0.00076   2.07781
   A30        2.08698   0.00011  -0.00011   0.00090   0.00079   2.08777
    D1       -3.13915  -0.00007  -0.00021  -0.00248  -0.00270   3.14133
    D2       -0.00198   0.00002   0.00020   0.00193   0.00214   0.00016
    D3       -0.00363   0.00008   0.00064   0.00213   0.00275  -0.00088
    D4        3.13355   0.00016   0.00104   0.00653   0.00758   3.14113
    D5        3.13839   0.00005   0.00039  -0.00111  -0.00073   3.13767
    D6       -0.00418   0.00007   0.00034  -0.00023   0.00011  -0.00407
    D7        0.00295  -0.00009  -0.00047  -0.00578  -0.00625  -0.00330
    D8       -3.13962  -0.00008  -0.00051  -0.00491  -0.00542   3.13815
    D9        0.00404  -0.00008  -0.00088  -0.00099  -0.00188   0.00216
   D10       -3.13216  -0.00021  -0.00143  -0.00702  -0.00843  -3.14059
   D11        3.13981   0.00006  -0.00007   0.00344   0.00335  -3.14003
   D12        0.00361  -0.00007  -0.00062  -0.00260  -0.00320   0.00041
   D13       -0.00792   0.00020   0.00196   0.00564   0.00762  -0.00030
   D14        3.13731   0.00011   0.00133   0.00349   0.00488  -3.14100
   D15        3.13807   0.00011   0.00156   0.00125   0.00280   3.14087
   D16        0.00011   0.00002   0.00093  -0.00089   0.00006   0.00017
   D17        0.01857  -0.00045  -0.00420  -0.01406  -0.01831   0.00026
   D18        3.12656   0.00022   0.00273   0.01463   0.01756  -3.13907
   D19       -3.12664  -0.00036  -0.00357  -0.01194  -0.01559   3.14096
   D20       -0.01865   0.00031   0.00336   0.01676   0.02028   0.00163
   D21        3.12203   0.00049   0.00396   0.01471   0.01868   3.14071
   D22       -0.01807   0.00044   0.00395   0.01509   0.01907   0.00101
   D23        0.01584  -0.00033  -0.00311  -0.01605  -0.01908  -0.00324
   D24       -3.12426  -0.00037  -0.00312  -0.01567  -0.01868   3.14025
   D25       -3.14159  -0.00062   0.00000   0.00000   0.00000  -3.14159
   D26       -0.02366   0.00003   0.01179   0.01682   0.02856   0.00490
   D27       -0.03575   0.00017   0.00724   0.03093   0.03813   0.00239
   D28        3.08218   0.00082   0.01903   0.04776   0.06669  -3.13431
   D29        0.00708  -0.00020  -0.00147  -0.00790  -0.00934  -0.00226
   D30       -3.13994  -0.00006  -0.00092  -0.00183  -0.00275   3.14050
   D31       -3.13303  -0.00024  -0.00148  -0.00751  -0.00893   3.14122
   D32        0.00314  -0.00011  -0.00093  -0.00145  -0.00234   0.00079
   D33       -0.02402   0.00060   0.00529   0.01903   0.02440   0.00038
   D34        3.12864   0.00031   0.00642   0.00847   0.01496  -3.13958
   D35       -3.14099  -0.00008  -0.00682   0.00155  -0.00534   3.13686
   D36        0.01168  -0.00037  -0.00569  -0.00902  -0.01477  -0.00310
   D37        0.00123  -0.00004   0.00005  -0.00200  -0.00195  -0.00071
   D38       -3.14016  -0.00005   0.00006  -0.00225  -0.00219   3.14084
   D39       -3.14137  -0.00002   0.00001  -0.00109  -0.00108   3.14073
   D40        0.00042  -0.00003   0.00001  -0.00134  -0.00133  -0.00090
         Item               Value     Threshold  Converged?
 Maximum Force            0.003278     0.000450     NO 
 RMS     Force            0.000652     0.000300     NO 
 Maximum Displacement     0.103365     0.001800     NO 
 RMS     Displacement     0.025597     0.001200     NO 
 Predicted change in Energy=-1.663251D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:21:42 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        0.182875   -1.412535    0.167171
      2          6           0       -0.509484   -0.894624   -0.961527
      3          6           0       -0.686190    0.486776   -1.125593
      4          6           0       -0.181529    1.414650   -0.172579
      5          6           0        0.510660    0.897400    0.955983
      6          1           0       -0.912533   -1.582144   -1.715967
      7          1           0       -1.225038    0.865074   -2.005372
      8          1           0        0.913528    1.586545    1.709950
      9          6           0       -0.399281    2.879194   -0.391867
     10          6           0        0.012913    3.875628    0.411077
     11          1           0        0.569508    3.693651    1.337430
     12          1           0       -0.958523    3.124129   -1.307238
     13          1           0       -0.194755    4.925125    0.169933
     14          6           0        0.398991   -2.877724    0.390742
     15          1           0        0.955967   -3.121014    1.308074
     16          6           0       -0.014374   -3.880042   -0.403991
     17          1           0       -0.573686   -3.708044   -1.330577
     18          1           0        0.194559   -4.926649   -0.153555
     19          6           0        0.688622   -0.483780    1.119199
     20          1           0        1.227769   -0.861615    1.998709
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421813   0.000000
     3  C    2.456399   1.402287   0.000000
     4  C    2.870749   2.462264   1.422627   0.000000
     5  C    2.462818   2.815829   2.435985   1.421381   0.000000
     6  H    2.185153   1.097411   2.163378   3.449230   3.913175
     7  H    3.448140   2.167526   1.098853   2.179467   3.432684
     8  H    3.450870   3.913816   3.436407   2.184632   1.098039
     9  C    4.366963   3.818162   2.518796   1.496794   2.563630
    10  C    5.296513   4.991217   3.786082   2.536705   3.068308
    11  H    5.252821   5.244206   4.234065   2.835142   2.822762
    12  H    4.904895   4.058513   2.657591   2.193966   3.498426
    13  H    6.348902   5.937065   4.649606   3.527169   4.163898
    14  C    1.497821   2.566446   3.846655   4.367930   3.818839
    15  H    2.195047   3.500778   4.651405   4.904944   4.058315
    16  C    2.540417   3.077125   4.476733   5.302382   4.994911
    17  H    2.843412   2.838248   4.201332   5.266568   5.254929
    18  H    3.528739   4.172016   5.570076   6.352471   5.937217
    19  C    1.422928   2.435913   2.805562   2.455584   1.402130
    20  H    2.179415   3.432512   3.904185   3.447027   2.166947
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484007   0.000000
     8  H    5.011187   4.347138   0.000000
     9  C    4.681902   2.709604   2.795004   0.000000
    10  C    5.930265   4.054033   2.781740   1.344435   0.000000
    11  H    6.273252   4.732396   2.167260   2.142980   1.095921
    12  H    4.724212   2.379443   3.869388   1.100295   2.112119
    13  H    6.812957   4.719900   3.840060   2.131499   1.096686
    14  C    2.799437   4.731530   4.683456   5.864454   6.764409
    15  H    3.873530   5.623576   4.724872   6.381927   7.116667
    16  C    2.794334   5.152305   5.934081   6.770197   7.798429
    17  H    2.186960   4.668299   6.284050   6.656072   7.803175
    18  H    3.853894   6.244080   6.812582   7.832026   8.822238
    19  C    3.436316   3.904414   2.164675   3.844014   4.467937
    20  H    4.347284   5.003038   2.485079   4.728192   5.141782
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.107009   0.000000
    13  H    1.861095   2.451319   0.000000
    14  C    6.641405   6.383433   7.828521   0.000000
    15  H    6.825677   7.036117   8.207306   1.100414   0.000000
    16  C    7.793220   7.125004   8.825695   1.344288   2.109231
    17  H    7.950487   6.843043   8.770788   2.144405   3.105950
    18  H    8.756324   8.214354   9.864769   2.129823   2.444673
    19  C    4.184823   4.649483   5.562168   2.519028   2.657470
    20  H    4.649843   5.620971   6.233326   2.708714   2.378179
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095890   0.000000
    18  H    1.096248   1.860263   0.000000
    19  C    3.787995   4.241545   4.647912   0.000000
    20  H    4.052998   4.736196   4.714263   1.098625   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.47D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.414011    0.241672   -0.001043
      2          6           0        0.899527   -1.083793   -0.002310
      3          6           0       -0.482897   -1.318981   -0.002812
      4          6           0       -1.415274   -0.244486   -0.001706
      5          6           0       -0.901454    1.080774   -0.000396
      6          1           0        1.590524   -1.936340   -0.002504
      7          1           0       -0.858520   -2.351640   -0.003226
      8          1           0       -1.594068    1.932817   -0.000367
      9          6           0       -2.880900   -0.548333    0.000992
     10          6           0       -3.881399    0.349723    0.002299
     11          1           0       -3.702414    1.430929    0.001114
     12          1           0       -3.123183   -1.621605    0.006842
     13          1           0       -4.931470    0.033406    0.006165
     14          6           0        2.880092    0.548384   -0.000133
     15          1           0        3.120582    1.622194   -0.003122
     16          6           0        3.886187   -0.343169    0.004021
     17          1           0        3.717061   -1.425923    0.007929
     18          1           0        4.933163   -0.018211    0.003622
     19          6           0        0.480826    1.315865   -0.001417
     20          1           0        0.856008    2.348443   -0.001420
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.6211399      0.6855053      0.5969536
 Leave Link  202 at Mon Sep  1 17:21:42 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.9274197141 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=   20 SFac= 1.00D+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 17:21:42 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:21:42 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:21:42 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000003   -0.000005   -0.000323 Ang=  -0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.206420551636    
 Leave Link  401 at Mon Sep  1 17:21:43 2014, MaxMem=   131072000 cpu:         0.7
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.307279882033    
 DIIS: error= 1.84D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.307279882033     IErMin= 1 ErrMin= 1.84D-03
 ErrMax= 1.84D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.504 Goal=   None    Shift=    0.000
 GapD=    0.504 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.03D-04 MaxDP=1.16D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.308212333926     Delta-E=       -0.000932451893 Rises=F Damp=F
 DIIS: error= 2.43D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308212333926     IErMin= 2 ErrMin= 2.43D-04
 ErrMax= 2.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 3.03D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03
 Coeff-Com: -0.105D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D+00 0.110D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=1.77D-03 DE=-9.32D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.308225050259     Delta-E=       -0.000012716333 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308225050259     IErMin= 3 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.84D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com: -0.531D-01 0.534D+00 0.519D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.530D-01 0.533D+00 0.520D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.19D-05 MaxDP=7.99D-04 DE=-1.27D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.308226157106     Delta-E=       -0.000001106847 Rises=F Damp=F
 DIIS: error= 6.44D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308226157106     IErMin= 4 ErrMin= 6.44D-05
 ErrMax= 6.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 1.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-02 0.131D-01 0.304D+00 0.686D+00
 Coeff:     -0.273D-02 0.131D-01 0.304D+00 0.686D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=3.13D-04 DE=-1.11D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.308226410262     Delta-E=       -0.000000253155 Rises=F Damp=F
 DIIS: error= 1.65D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308226410262     IErMin= 5 ErrMin= 1.65D-05
 ErrMax= 1.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.859D-03-0.169D-01 0.142D+00 0.379D+00 0.494D+00
 Coeff:      0.859D-03-0.169D-01 0.142D+00 0.379D+00 0.494D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=6.48D-05 DE=-2.53D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.308250159641     Delta-E=       -0.000023749380 Rises=F Damp=F
 DIIS: error= 5.25D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308250159641     IErMin= 1 ErrMin= 5.25D-06
 ErrMax= 5.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=6.48D-05 DE=-2.37D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308250158112     Delta-E=        0.000000001529 Rises=F Damp=F
 DIIS: error= 9.71D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.308250159641     IErMin= 1 ErrMin= 5.25D-06
 ErrMax= 9.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 1.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.585D+00 0.415D+00
 Coeff:      0.585D+00 0.415D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=3.10D-05 DE= 1.53D-09 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308250162464     Delta-E=       -0.000000004352 Rises=F Damp=F
 DIIS: error= 1.85D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308250162464     IErMin= 3 ErrMin= 1.85D-06
 ErrMax= 1.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-01 0.169D+00 0.775D+00
 Coeff:      0.564D-01 0.169D+00 0.775D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.15D-07 MaxDP=6.93D-06 DE=-4.35D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308250162596     Delta-E=       -0.000000000132 Rises=F Damp=F
 DIIS: error= 8.62D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308250162596     IErMin= 4 ErrMin= 8.62D-07
 ErrMax= 8.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-02 0.733D-01 0.473D+00 0.460D+00
 Coeff:     -0.617D-02 0.733D-01 0.473D+00 0.460D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=2.83D-06 DE=-1.32D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.308250162642     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308250162642     IErMin= 5 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-13 BMatP= 3.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.664D-02 0.215D-01 0.164D+00 0.209D+00 0.611D+00
 Coeff:     -0.664D-02 0.215D-01 0.164D+00 0.209D+00 0.611D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=5.10D-07 DE=-4.56D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.308250162636     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 3.60D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.308250162642     IErMin= 6 ErrMin= 3.60D-08
 ErrMax= 3.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 8.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.278D-02 0.484D-02 0.445D-01 0.689D-01 0.328D+00 0.557D+00
 Coeff:     -0.278D-02 0.484D-02 0.445D-01 0.689D-01 0.328D+00 0.557D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=9.36D-09 MaxDP=1.87D-07 DE= 6.03D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308250163     A.U. after   11 cycles
            NFock= 11  Conv=0.94D-08     -V/T= 2.0172
 KE= 3.758455537176D+02 PE=-1.776472054018D+03 EE= 5.723908304234D+02
 Leave Link  502 at Mon Sep  1 17:21:53 2014, MaxMem=   131072000 cpu:        10.2
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:21:53 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 17:21:54 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:21:57 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        =-1.32341311D-03 3.56572092D-04 1.31969819D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000029234    0.000204150   -0.000184873
      2        6           0.000240225   -0.000016704    0.000497353
      3        6           0.000129287   -0.000043004    0.000299816
      4        6          -0.000065085   -0.000435104    0.000140713
      5        6           0.000164271    0.000015971   -0.000246575
      6        1          -0.000031930   -0.000164839   -0.000093088
      7        1           0.000102882   -0.000025569    0.000132108
      8        1          -0.000131212   -0.000391954   -0.000163846
      9        6          -0.000140001    0.000275036    0.000391317
     10        6          -0.000331196    0.000379737   -0.000425376
     11        1           0.000113543    0.000224265   -0.000034995
     12        1           0.000199536    0.000333444   -0.000115161
     13        1           0.000039925   -0.000377906    0.000043725
     14        6           0.000018061    0.000145675   -0.000006798
     15        1           0.000027133    0.000055182    0.000026751
     16        6           0.000015177    0.000015125    0.000013441
     17        1          -0.000015470    0.000028015   -0.000074392
     18        1          -0.000031996    0.000012724    0.000014368
     19        6          -0.000260604   -0.000158048   -0.000228684
     20        1          -0.000013313   -0.000076197    0.000014196
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000497353 RMS     0.000195763
 Leave Link  716 at Mon Sep  1 17:21:57 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000955411 RMS     0.000234807
 Search for a local minimum.
 Step number   3 out of a maximum of  100 on scan point    13 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23579D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3
 DE= -1.33D-04 DEPred=-1.66D-04 R= 8.00D-01
 TightC=F SS=  1.41D+00  RLast= 1.10D-01 DXNew= 3.1715D+00 3.2874D-01
 Trust test= 8.00D-01 RLast= 1.10D-01 DXMaxT set to 1.89D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00238   0.01381   0.01741   0.01898   0.01950
     Eigenvalues ---    0.02090   0.02101   0.02284   0.02421   0.02680
     Eigenvalues ---    0.02714   0.02778   0.03081   0.03553   0.04188
     Eigenvalues ---    0.04374   0.13126   0.13644   0.14895   0.15544
     Eigenvalues ---    0.15985   0.16006   0.16018   0.16076   0.16127
     Eigenvalues ---    0.16254   0.17900   0.21327   0.22031   0.22626
     Eigenvalues ---    0.22771   0.24034   0.24711   0.31017   0.32961
     Eigenvalues ---    0.33539   0.33670   0.33891   0.34066   0.34103
     Eigenvalues ---    0.34171   0.34342   0.34528   0.35082   0.35673
     Eigenvalues ---    0.37397   0.40527   0.40850   0.44327   0.47223
     Eigenvalues ---    0.50081   0.57181   0.697021000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2
 RFO step:  Lambda=-9.47247185D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.33D-04 SmlDif=  1.00D-05
 RMS Error=  0.4750054064D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.83152    0.16848
 Iteration  1 RMS(Cart)=  0.00556337 RMS(Int)=  0.00001588
 Iteration  2 RMS(Cart)=  0.00001692 RMS(Int)=  0.00001061
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001061
 Iteration  1 RMS(Cart)=  0.00000047 RMS(Int)=  0.00000023
 ITry= 1 IFail=0 DXMaxC= 2.53D-02 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68684  -0.00067  -0.00032  -0.00100  -0.00132   2.68552
    R2        2.83047  -0.00026  -0.00017  -0.00054  -0.00070   2.82977
    R3        2.68894  -0.00048  -0.00008  -0.00089  -0.00097   2.68797
    R4        2.64994  -0.00007  -0.00012  -0.00010  -0.00022   2.64972
    R5        2.07381   0.00018   0.00007   0.00041   0.00048   2.07428
    R6        2.68838  -0.00022   0.00006  -0.00029  -0.00023   2.68814
    R7        2.07653  -0.00017  -0.00012  -0.00026  -0.00038   2.07615
    R8        2.68602  -0.00007   0.00021  -0.00059  -0.00038   2.68564
    R9        2.82853   0.00085  -0.00024   0.00193   0.00168   2.83021
   R10        2.07499  -0.00041  -0.00026  -0.00063  -0.00089   2.07410
   R11        2.64964   0.00001  -0.00012   0.00022   0.00010   2.64974
   R12        2.54061  -0.00013   0.00025  -0.00044  -0.00019   2.54042
   R13        2.07926   0.00007   0.00007   0.00016   0.00023   2.07948
   R14        2.07099  -0.00001  -0.00014   0.00026   0.00012   2.07111
   R15        2.07244  -0.00038  -0.00027  -0.00068  -0.00095   2.07149
   R16        2.07948   0.00002  -0.00001   0.00006   0.00005   2.07953
   R17        2.54034   0.00000   0.00006  -0.00007  -0.00002   2.54032
   R18        2.07093   0.00008   0.00002   0.00019   0.00021   2.07114
   R19        2.07161  -0.00002   0.00000  -0.00003  -0.00003   2.07157
   R20        2.07610   0.00003   0.00000   0.00007   0.00006   2.07617
    A1        2.14728  -0.00002   0.00006  -0.00012  -0.00006   2.14722
    A2        2.05607  -0.00003  -0.00021  -0.00004  -0.00025   2.05583
    A3        2.07983   0.00005   0.00015   0.00016   0.00030   2.08014
    A4        2.10956   0.00000  -0.00006  -0.00012  -0.00018   2.10938
    A5        2.09022  -0.00007   0.00004  -0.00022  -0.00019   2.09004
    A6        2.08340   0.00007   0.00002   0.00034   0.00036   2.08376
    A7        2.11698   0.00029   0.00052   0.00061   0.00112   2.11810
    A8        2.08818  -0.00011  -0.00008  -0.00041  -0.00049   2.08769
    A9        2.07803  -0.00018  -0.00043  -0.00020  -0.00063   2.07740
   A10        2.05702  -0.00045  -0.00064  -0.00084  -0.00145   2.05557
   A11        2.08108  -0.00033  -0.00158   0.00020  -0.00134   2.07974
   A12        2.14508   0.00077   0.00213   0.00063   0.00279   2.14788
   A13        2.08917   0.00013   0.00071   0.00013   0.00084   2.09001
   A14        2.10913   0.00010   0.00011   0.00032   0.00042   2.10955
   A15        2.08488  -0.00023  -0.00082  -0.00044  -0.00126   2.08362
   A16        2.20568   0.00096   0.00316   0.00100   0.00418   2.20986
   A17        1.99724  -0.00015  -0.00144   0.00140  -0.00003   1.99721
   A18        2.08025  -0.00080  -0.00175  -0.00241  -0.00414   2.07611
   A19        2.13823   0.00034   0.00133   0.00109   0.00242   2.14065
   A20        2.11751  -0.00022  -0.00094  -0.00076  -0.00170   2.11582
   A21        2.02744  -0.00012  -0.00039  -0.00033  -0.00072   2.02672
   A22        1.99735   0.00000   0.00002  -0.00008  -0.00006   1.99729
   A23        2.21025  -0.00013  -0.00010  -0.00049  -0.00059   2.20966
   A24        2.07559   0.00013   0.00008   0.00057   0.00065   2.07624
   A25        2.14097  -0.00002  -0.00001  -0.00012  -0.00013   2.14083
   A26        2.11553   0.00002   0.00002   0.00007   0.00009   2.11561
   A27        2.02669   0.00001  -0.00001   0.00006   0.00004   2.02674
   A28        2.11760   0.00008   0.00026   0.00007   0.00034   2.11794
   A29        2.07781  -0.00011  -0.00013  -0.00026  -0.00039   2.07742
   A30        2.08777   0.00003  -0.00013   0.00019   0.00005   2.08783
    D1        3.14133   0.00000   0.00045   0.00005   0.00050  -3.14135
    D2        0.00016  -0.00001  -0.00036   0.00021  -0.00016   0.00000
    D3       -0.00088   0.00002  -0.00046   0.00162   0.00116   0.00028
    D4        3.14113   0.00000  -0.00128   0.00178   0.00050  -3.14155
    D5        3.13767   0.00002   0.00012   0.00439   0.00451  -3.14101
    D6       -0.00407   0.00001  -0.00002   0.00469   0.00467   0.00060
    D7       -0.00330   0.00000   0.00105   0.00279   0.00385   0.00055
    D8        3.13815   0.00000   0.00091   0.00310   0.00401  -3.14102
    D9        0.00216  -0.00005   0.00032  -0.00271  -0.00239  -0.00023
   D10       -3.14059  -0.00002   0.00142  -0.00265  -0.00123   3.14136
   D11       -3.14003  -0.00004  -0.00056  -0.00120  -0.00176   3.14140
   D12        0.00041  -0.00001   0.00054  -0.00114  -0.00060  -0.00020
   D13       -0.00030   0.00001  -0.00128   0.00159   0.00030  -0.00001
   D14       -3.14100  -0.00002  -0.00082   0.00014  -0.00070   3.14149
   D15        3.14087   0.00002  -0.00047   0.00142   0.00095  -3.14136
   D16        0.00017  -0.00001  -0.00001  -0.00002  -0.00004   0.00014
   D17        0.00026   0.00000   0.00308  -0.00366  -0.00057  -0.00031
   D18       -3.13907  -0.00005  -0.00296   0.00091  -0.00209  -3.14116
   D19        3.14096   0.00003   0.00263  -0.00223   0.00041   3.14137
   D20        0.00163  -0.00002  -0.00342   0.00235  -0.00110   0.00053
   D21        3.14071   0.00002  -0.00315   0.00435   0.00121  -3.14127
   D22        0.00101  -0.00003  -0.00321   0.00257  -0.00065   0.00036
   D23       -0.00324   0.00007   0.00321  -0.00040   0.00278  -0.00046
   D24        3.14025   0.00002   0.00315  -0.00218   0.00093   3.14118
   D25       -3.14159   0.00008   0.00000   0.00000   0.00000   3.14159
   D26        0.00490  -0.00007  -0.00481   0.00033  -0.00448   0.00042
   D27        0.00239   0.00003  -0.00642   0.00482  -0.00160   0.00078
   D28       -3.13431  -0.00012  -0.01124   0.00515  -0.00608  -3.14039
   D29       -0.00226   0.00006   0.00157   0.00060   0.00217  -0.00009
   D30        3.14050   0.00003   0.00046   0.00054   0.00101   3.14150
   D31        3.14122   0.00001   0.00150  -0.00117   0.00032   3.14154
   D32        0.00079  -0.00002   0.00039  -0.00123  -0.00084  -0.00005
   D33        0.00038   0.00003  -0.00411   0.00377  -0.00034   0.00004
   D34       -3.13958  -0.00007  -0.00252   0.00022  -0.00230   3.14130
   D35        3.13686   0.00019   0.00090   0.00343   0.00433   3.14119
   D36       -0.00310   0.00008   0.00249  -0.00012   0.00237  -0.00073
   D37       -0.00071   0.00003   0.00033   0.00058   0.00091   0.00019
   D38        3.14084   0.00003   0.00037   0.00066   0.00103  -3.14132
   D39        3.14073   0.00002   0.00018   0.00089   0.00107  -3.14138
   D40       -0.00090   0.00003   0.00022   0.00097   0.00120   0.00029
         Item               Value     Threshold  Converged?
 Maximum Force            0.000955     0.000450     NO 
 RMS     Force            0.000236     0.000300     YES
 Maximum Displacement     0.025265     0.001800     NO 
 RMS     Displacement     0.005561     0.001200     NO 
 Predicted change in Energy=-1.015372D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Sep  1 17:21:57 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        0.182003   -1.414178    0.168713
      2          6           0       -0.511531   -0.895255   -0.957916
      3          6           0       -0.687822    0.486283   -1.120257
      4          6           0       -0.181584    1.414068   -0.168177
      5          6           0        0.511611    0.894933    0.958646
      6          1           0       -0.915467   -1.582234   -1.712740
      7          1           0       -1.227238    0.865212   -1.999165
      8          1           0        0.915467    1.581763    1.713510
      9          6           0       -0.398575    2.879217   -0.390242
     10          6           0        0.012218    3.880540    0.407150
     11          1           0        0.569039    3.707021    1.335061
     12          1           0       -0.954163    3.123044   -1.308274
     13          1           0       -0.195939    4.927491    0.157784
     14          6           0        0.398349   -2.879268    0.390201
     15          1           0        0.952682   -3.123822    1.308831
     16          6           0       -0.012075   -3.879853   -0.408217
     17          1           0       -0.567813   -3.705673   -1.336673
     18          1           0        0.195583   -4.927031   -0.159188
     19          6           0        0.687981   -0.486607    1.121003
     20          1           0        1.227272   -0.865650    1.999949
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421114   0.000000
     3  C    2.455564   1.402170   0.000000
     4  C    2.871353   2.462828   1.422504   0.000000
     5  C    2.462647   2.815103   2.434640   1.421179   0.000000
     6  H    2.184616   1.097663   2.163705   3.449940   3.912699
     7  H    3.446923   2.166951   1.098652   2.178796   3.431199
     8  H    3.449643   3.912603   3.435237   2.184580   1.097568
     9  C    4.368380   3.818593   2.518476   1.497685   2.566188
    10  C    5.302803   4.994590   3.787348   2.540088   3.076912
    11  H    5.266578   5.254171   4.240453   2.842674   2.837749
    12  H    4.904972   4.057757   2.656839   2.194834   3.500270
    13  H    6.352931   5.937066   4.647544   3.528541   4.171754
    14  C    1.497448   2.565465   3.845541   4.368162   3.818450
    15  H    2.194697   3.499797   4.650224   4.905156   4.058025
    16  C    2.539698   3.075623   4.475129   5.302070   4.994111
    17  H    2.842421   2.836384   4.199254   5.265577   5.253496
    18  H    3.528149   4.170515   5.568485   6.352312   5.936724
    19  C    1.422413   2.434693   2.804032   2.455747   1.402184
    20  H    2.178737   3.431221   3.902690   3.447137   2.167057
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483794   0.000000
     8  H    5.010229   4.346101   0.000000
     9  C    4.681957   2.707681   2.799262   0.000000
    10  C    5.932658   4.052013   2.794067   1.344333   0.000000
    11  H    6.282441   4.734930   2.186311   2.144343   1.095983
    12  H    4.722788   2.376911   3.873273   1.100414   2.109590
    13  H    6.811248   4.713610   3.853492   2.129981   1.096184
    14  C    2.798352   4.729983   4.681812   5.865521   6.770849
    15  H    3.872515   5.622035   4.723101   6.383512   7.124506
    16  C    2.792302   5.150085   5.932227   6.770136   7.803148
    17  H    2.184327   4.665482   6.281777   6.654709   7.805638
    18  H    3.851704   6.241796   6.810994   7.832236   8.827665
    19  C    3.435338   3.902683   2.163555   3.846198   4.476407
    20  H    4.346134   5.001341   2.483767   4.730794   5.151668
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106186   0.000000
    13  H    1.860301   2.445457   0.000000
    14  C    6.655907   6.382935   7.832796   0.000000
    15  H    6.841658   7.036237   8.213883   1.100442   0.000000
    16  C    7.806239   7.123075   8.827428   1.344280   2.109643
    17  H    7.961069   6.839696   8.769448   2.144413   3.106308
    18  H    8.770353   8.212552   9.867389   2.129853   2.445372
    19  C    4.200772   4.650549   5.569701   2.518489   2.657112
    20  H    4.667404   5.622514   6.243363   2.707963   2.377474
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095999   0.000000
    18  H    1.096229   1.860365   0.000000
    19  C    3.787177   4.240233   4.647441   0.000000
    20  H    4.052242   4.735093   4.713923   1.098659   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.20D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.415245    0.241887    0.000199
      2          6           0        0.899630   -1.082388    0.000322
      3          6           0       -0.482965   -1.315865    0.000085
      4          6           0       -1.415149   -0.241366   -0.000278
      5          6           0       -0.899343    1.082906    0.000000
      6          1           0        1.590051   -1.935724    0.000379
      7          1           0       -0.859277   -2.348060    0.000089
      8          1           0       -1.589620    1.936236    0.000039
      9          6           0       -2.881274   -0.547208    0.000046
     10          6           0       -3.886549    0.345346   -0.000224
     11          1           0       -3.716033    1.427983   -0.000762
     12          1           0       -3.122233   -1.620917    0.000976
     13          1           0       -4.933869    0.021713   -0.000218
     14          6           0        2.881299    0.546906    0.000135
     15          1           0        3.122915    1.620495    0.000624
     16          6           0        3.885882   -0.346349   -0.000470
     17          1           0        3.714768   -1.428907   -0.001174
     18          1           0        4.933417   -0.023258   -0.000206
     19          6           0        0.483257    1.316437    0.000177
     20          1           0        0.859677    2.348600    0.000304
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.6269310      0.6848599      0.5965595
 Leave Link  202 at Mon Sep  1 17:21:57 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    60 symmetry adapted cartesian basis functions of A   symmetry.
 There are    60 symmetry adapted basis functions of A   symmetry.
    60 basis functions,   180 primitive gaussians,    60 cartesian basis functions
    35 alpha electrons       35 beta electrons
       nuclear repulsion energy       445.8906781589 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=   20 SFac= 1.00D+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 17:21:57 2014, MaxMem=   131072000 cpu:         0.0
 (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.
 NBasis=    60 RedAO= T EigKep=  1.81D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 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 17:21:57 2014, MaxMem=   131072000 cpu:         0.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Sep  1 17:21:57 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000003    0.000000    0.000072 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Generating alternative initial guess.
 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= -382.206445608406    
 Leave Link  401 at Mon Sep  1 17:21:58 2014, MaxMem=   131072000 cpu:         0.6
 (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 canonical form, NReq=2587887.
 IVT=       30200 IEndB=       30200 NGot=   131072000 MDV=   129366436
 LenX=   129366436 LenY=   129362395
 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
 Symmetry not used in FoFCou.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.308203957779    
 DIIS: error= 2.84D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308203957779     IErMin= 1 ErrMin= 2.84D-04
 ErrMax= 2.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.19D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.504 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=1.79D-03              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.308234551336     Delta-E=       -0.000030593557 Rises=F Damp=F
 DIIS: error= 3.24D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308234551336     IErMin= 2 ErrMin= 3.24D-05
 ErrMax= 3.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 1.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.825D-01 0.108D+01
 Coeff:     -0.825D-01 0.108D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=3.91D-04 DE=-3.06D-05 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.308234704571     Delta-E=       -0.000000153235 Rises=F Damp=F
 DIIS: error= 7.27D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308234704571     IErMin= 2 ErrMin= 3.24D-05
 ErrMax= 7.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 1.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.571D-01 0.669D+00 0.388D+00
 Coeff:     -0.571D-01 0.669D+00 0.388D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=9.98D-06 MaxDP=2.99D-04 DE=-1.53D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   4  Pass 1  IDiag  1:
 E= -382.308259552743     Delta-E=       -0.000024848172 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308259552743     IErMin= 1 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=9.98D-06 MaxDP=2.99D-04 DE=-2.48D-05 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.308259540692     Delta-E=        0.000000012051 Rises=F Damp=F
 DIIS: error= 2.19D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.308259552743     IErMin= 1 ErrMin= 1.12D-05
 ErrMax= 2.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 5.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.640D+00 0.360D+00
 Coeff:      0.640D+00 0.360D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=2.64D-06 MaxDP=7.60D-05 DE= 1.21D-08 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.308259560258     Delta-E=       -0.000000019566 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308259560258     IErMin= 3 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 5.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.984D-01 0.105D+00 0.796D+00
 Coeff:      0.984D-01 0.105D+00 0.796D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.18D-07 MaxDP=4.34D-06 DE=-1.96D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308259560383     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 5.89D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308259560383     IErMin= 4 ErrMin= 5.89D-07
 ErrMax= 5.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 1.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.677D-02 0.225D-01 0.394D+00 0.590D+00
 Coeff:     -0.677D-02 0.225D-01 0.394D+00 0.590D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.92D-06 DE=-1.25D-10 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308259560413     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308259560413     IErMin= 5 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 2.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.843D-02 0.568D-02 0.146D+00 0.291D+00 0.565D+00
 Coeff:     -0.843D-02 0.568D-02 0.146D+00 0.291D+00 0.565D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.85D-08 MaxDP=7.49D-07 DE=-3.00D-11 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308259560415     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 6.88D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308259560415     IErMin= 6 ErrMin= 6.88D-08
 ErrMax= 6.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 1.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-02 0.622D-03 0.331D-01 0.854D-01 0.298D+00 0.586D+00
 Coeff:     -0.360D-02 0.622D-03 0.331D-01 0.854D-01 0.298D+00 0.586D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=2.85D-07 DE=-2.73D-12 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.308259560418     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.43D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.308259560418     IErMin= 7 ErrMin= 2.43D-08
 ErrMax= 2.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-14 BMatP= 2.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-02-0.338D-03 0.203D-02 0.141D-01 0.109D+00 0.346D+00
 Coeff-Com:  0.530D+00
 Coeff:     -0.117D-02-0.338D-03 0.203D-02 0.141D-01 0.109D+00 0.346D+00
 Coeff:      0.530D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.49D-09 MaxDP=1.03D-07 DE=-2.96D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308259560     A.U. after   10 cycles
            NFock= 10  Conv=0.45D-08     -V/T= 2.0172
 KE= 3.758472128247D+02 PE=-1.776397145617D+03 EE= 5.723509950724D+02
 Leave Link  502 at Mon Sep  1 17:22:08 2014, MaxMem=   131072000 cpu:        10.3
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 Leave Link  701 at Mon Sep  1 17:22:08 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 17:22:08 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Sep  1 17:22:11 2014, MaxMem=   131072000 cpu:         3.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l716.exe)
 Dipole        = 4.53630441D-05-7.39097793D-05 6.91352294D-05
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006044    0.000014718    0.000006988
      2        6          -0.000009789    0.000008126   -0.000072399
      3        6           0.000003732    0.000022610   -0.000022659
      4        6          -0.000109576   -0.000023610   -0.000040302
      5        6           0.000018011    0.000070158   -0.000001586
      6        1           0.000004179    0.000033798    0.000026062
      7        1          -0.000004602    0.000012140   -0.000000920
      8        1           0.000018614    0.000032817    0.000032609
      9        6           0.000026746   -0.000015185    0.000078042
     10        6           0.000029793   -0.000118775   -0.000010879
     11        1           0.000009874   -0.000000467   -0.000003414
     12        1           0.000017506   -0.000010969   -0.000032920
     13        1          -0.000033206    0.000030001   -0.000009107
     14        6           0.000017183   -0.000050084    0.000038849
     15        1          -0.000008963   -0.000001827   -0.000002621
     16        6          -0.000004090   -0.000019069    0.000001299
     17        1           0.000004264    0.000000661    0.000021211
     18        1           0.000008781   -0.000003457   -0.000009068
     19        6           0.000004998    0.000016288    0.000003000
     20        1           0.000000501    0.000002124   -0.000002185
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000118775 RMS     0.000032214
 Leave Link  716 at Mon Sep  1 17:22:11 2014, MaxMem=   131072000 cpu:         0.0
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000131864 RMS     0.000031317
 Search for a local minimum.
 Step number   4 out of a maximum of  100 on scan point    13 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31429D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -9.40D-06 DEPred=-1.02D-05 R= 9.26D-01
 TightC=F SS=  1.41D+00  RLast= 1.66D-02 DXNew= 3.1715D+00 4.9657D-02
 Trust test= 9.26D-01 RLast= 1.66D-02 DXMaxT set to 1.89D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00239   0.01419   0.01744   0.01918   0.01951
     Eigenvalues ---    0.02095   0.02102   0.02284   0.02419   0.02688
     Eigenvalues ---    0.02712   0.02779   0.03080   0.03505   0.04188
     Eigenvalues ---    0.04363   0.13054   0.13701   0.14898   0.15446
     Eigenvalues ---    0.15930   0.15997   0.16021   0.16076   0.16118
     Eigenvalues ---    0.16249   0.17866   0.21254   0.22025   0.22752
     Eigenvalues ---    0.23134   0.24037   0.24695   0.30947   0.32955
     Eigenvalues ---    0.33643   0.33683   0.33895   0.34071   0.34103
     Eigenvalues ---    0.34170   0.34338   0.34529   0.35657   0.36327
     Eigenvalues ---    0.37471   0.40541   0.42358   0.44527   0.47131
     Eigenvalues ---    0.50081   0.57171   0.695971000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2
 RFO step:  Lambda=-1.57136500D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.33D-04 SmlDif=  1.00D-05
 RMS Error=  0.6273857449D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.88527    0.09898    0.01574
 Iteration  1 RMS(Cart)=  0.00060180 RMS(Int)=  0.00000093
 Iteration  2 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000092
 Iteration  1 RMS(Cart)=  0.00000029 RMS(Int)=  0.00000014
 ITry= 1 IFail=0 DXMaxC= 1.80D-03 DCOld= 1.00D+10 DXMaxT= 1.89D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68552   0.00008   0.00012   0.00002   0.00014   2.68565
    R2        2.82977   0.00008   0.00007   0.00015   0.00021   2.82998
    R3        2.68797   0.00003   0.00010  -0.00002   0.00009   2.68806
    R4        2.64972   0.00000   0.00001   0.00001   0.00002   2.64974
    R5        2.07428  -0.00004  -0.00005  -0.00005  -0.00010   2.07418
    R6        2.68814  -0.00003   0.00003  -0.00014  -0.00011   2.68803
    R7        2.07615   0.00001   0.00003  -0.00002   0.00002   2.07617
    R8        2.68564  -0.00001   0.00006  -0.00004   0.00003   2.68567
    R9        2.83021  -0.00013  -0.00022  -0.00003  -0.00025   2.82997
   R10        2.07410   0.00005   0.00008   0.00002   0.00010   2.07420
   R11        2.64974   0.00000  -0.00002  -0.00001  -0.00003   2.64971
   R12        2.54042  -0.00007   0.00005  -0.00013  -0.00009   2.54033
   R13        2.07948   0.00001  -0.00002   0.00005   0.00003   2.07951
   R14        2.07111   0.00001  -0.00003   0.00002  -0.00001   2.07110
   R15        2.07149   0.00004   0.00008  -0.00001   0.00008   2.07156
   R16        2.07953  -0.00001  -0.00001  -0.00002  -0.00002   2.07951
   R17        2.54032   0.00001   0.00001   0.00001   0.00002   2.54034
   R18        2.07114  -0.00002  -0.00002  -0.00002  -0.00004   2.07109
   R19        2.07157   0.00000   0.00000   0.00000   0.00000   2.07158
   R20        2.07617   0.00000  -0.00001   0.00000  -0.00001   2.07616
    A1        2.14722   0.00004   0.00001   0.00013   0.00014   2.14736
    A2        2.05583  -0.00001   0.00001  -0.00002  -0.00001   2.05582
    A3        2.08014  -0.00003  -0.00002  -0.00012  -0.00014   2.08000
    A4        2.10938   0.00000   0.00001  -0.00001   0.00001   2.10939
    A5        2.09004   0.00002   0.00002   0.00006   0.00008   2.09012
    A6        2.08376  -0.00001  -0.00004  -0.00005  -0.00009   2.08367
    A7        2.11810  -0.00004  -0.00008  -0.00005  -0.00013   2.11797
    A8        2.08769   0.00003   0.00005   0.00008   0.00013   2.08782
    A9        2.07740   0.00000   0.00003  -0.00003   0.00000   2.07740
   A10        2.05557   0.00008   0.00011   0.00014   0.00025   2.05582
   A11        2.07974   0.00005   0.00001   0.00023   0.00024   2.07998
   A12        2.14788  -0.00013  -0.00012  -0.00037  -0.00049   2.14739
   A13        2.09001   0.00002  -0.00003   0.00011   0.00008   2.09010
   A14        2.10955  -0.00004  -0.00004  -0.00011  -0.00015   2.10940
   A15        2.08362   0.00002   0.00007   0.00000   0.00007   2.08369
   A16        2.20986  -0.00007  -0.00018   0.00004  -0.00014   2.20972
   A17        1.99721   0.00002  -0.00013   0.00011  -0.00002   1.99719
   A18        2.07611   0.00005   0.00031  -0.00015   0.00017   2.07628
   A19        2.14065   0.00001  -0.00015   0.00020   0.00005   2.14070
   A20        2.11582  -0.00001   0.00011  -0.00018  -0.00007   2.11574
   A21        2.02672   0.00001   0.00005  -0.00002   0.00003   2.02674
   A22        1.99729   0.00000   0.00001   0.00000   0.00000   1.99729
   A23        2.20966   0.00001   0.00006  -0.00002   0.00004   2.20970
   A24        2.07624  -0.00001  -0.00007   0.00002  -0.00004   2.07619
   A25        2.14083  -0.00001   0.00001  -0.00008  -0.00007   2.14076
   A26        2.11561   0.00001  -0.00001   0.00009   0.00008   2.11570
   A27        2.02674   0.00000  -0.00001  -0.00001  -0.00001   2.02672
   A28        2.11794   0.00001  -0.00001   0.00005   0.00003   2.11797
   A29        2.07742   0.00000   0.00003  -0.00008  -0.00004   2.07738
   A30        2.08783   0.00000  -0.00002   0.00003   0.00001   2.08784
    D1       -3.14135  -0.00001  -0.00002  -0.00026  -0.00027   3.14156
    D2        0.00000   0.00000  -0.00002   0.00004   0.00002   0.00002
    D3        0.00028  -0.00001  -0.00018  -0.00013  -0.00031  -0.00003
    D4       -3.14155   0.00000  -0.00018   0.00016  -0.00002  -3.14157
    D5       -3.14101   0.00000  -0.00051  -0.00011  -0.00061   3.14156
    D6        0.00060   0.00000  -0.00054  -0.00012  -0.00066  -0.00005
    D7        0.00055   0.00000  -0.00034  -0.00023  -0.00058  -0.00003
    D8       -3.14102   0.00000  -0.00037  -0.00025  -0.00062   3.14154
    D9       -0.00023   0.00001   0.00030  -0.00006   0.00024   0.00001
   D10        3.14136   0.00000   0.00027  -0.00005   0.00023   3.14159
   D11        3.14140   0.00000   0.00015   0.00006   0.00021  -3.14158
   D12       -0.00020   0.00000   0.00012   0.00007   0.00019   0.00000
   D13       -0.00001   0.00000  -0.00015   0.00020   0.00004   0.00003
   D14        3.14149   0.00000   0.00000   0.00017   0.00017  -3.14152
   D15       -3.14136  -0.00001  -0.00015  -0.00010  -0.00025   3.14157
   D16        0.00014   0.00000   0.00000  -0.00012  -0.00012   0.00002
   D17       -0.00031   0.00001   0.00035  -0.00007   0.00029  -0.00002
   D18       -3.14116  -0.00001  -0.00004  -0.00048  -0.00052   3.14151
   D19        3.14137   0.00000   0.00020  -0.00004   0.00016   3.14153
   D20        0.00053  -0.00001  -0.00019  -0.00045  -0.00065  -0.00012
   D21       -3.14127  -0.00001  -0.00043   0.00015  -0.00028  -3.14155
   D22        0.00036  -0.00001  -0.00023  -0.00013  -0.00035   0.00001
   D23       -0.00046   0.00001  -0.00002   0.00058   0.00056   0.00010
   D24        3.14118   0.00001   0.00019   0.00030   0.00049  -3.14152
   D25        3.14159   0.00001   0.00000   0.00000   0.00000   3.14159
   D26        0.00042   0.00000   0.00006  -0.00048  -0.00041   0.00000
   D27        0.00078  -0.00001  -0.00042  -0.00043  -0.00085  -0.00007
   D28       -3.14039  -0.00002  -0.00035  -0.00091  -0.00126   3.14153
   D29       -0.00009   0.00000  -0.00010   0.00019   0.00009   0.00000
   D30        3.14150   0.00000  -0.00007   0.00018   0.00010  -3.14158
   D31        3.14154   0.00000   0.00010  -0.00009   0.00002   3.14156
   D32       -0.00005   0.00000   0.00013  -0.00010   0.00003  -0.00002
   D33        0.00004   0.00000  -0.00034   0.00036   0.00002   0.00005
   D34        3.14130   0.00001   0.00003   0.00027   0.00030  -3.14158
   D35        3.14119   0.00002  -0.00041   0.00086   0.00045  -3.14154
   D36       -0.00073   0.00003  -0.00004   0.00077   0.00073   0.00001
   D37        0.00019  -0.00001  -0.00007  -0.00012  -0.00019   0.00000
   D38       -3.14132  -0.00001  -0.00008  -0.00019  -0.00028   3.14159
   D39       -3.14138  -0.00001  -0.00011  -0.00013  -0.00024   3.14157
   D40        0.00029  -0.00001  -0.00012  -0.00021  -0.00033  -0.00003
         Item               Value     Threshold  Converged?
 Maximum Force            0.000132     0.000450     YES
 RMS     Force            0.000031     0.000300     YES
 Maximum Displacement     0.001799     0.001800     YES
 RMS     Displacement     0.000602     0.001200     YES
 Predicted change in Energy=-1.769368D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4211         -DE/DX =    0.0001              !
 ! R2    R(1,14)                 1.4974         -DE/DX =    0.0001              !
 ! R3    R(1,19)                 1.4224         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4022         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0977         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4225         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0987         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4212         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.4977         -DE/DX =   -0.0001              !
 ! R10   R(5,8)                  1.0976         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4022         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3443         -DE/DX =   -0.0001              !
 ! R13   R(9,12)                 1.1004         -DE/DX =    0.0                 !
 ! R14   R(10,11)                1.096          -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0962         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.1004         -DE/DX =    0.0                 !
 ! R17   R(14,16)                1.3443         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.096          -DE/DX =    0.0                 !
 ! R19   R(16,18)                1.0962         -DE/DX =    0.0                 !
 ! R20   R(19,20)                1.0987         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             123.0267         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.7902         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1831         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.8588         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7504         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3908         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.3583         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6156         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.0261         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              117.7756         -DE/DX =    0.0001              !
 ! A11   A(3,4,9)              119.1601         -DE/DX =    0.0001              !
 ! A12   A(5,4,9)              123.0643         -DE/DX =   -0.0001              !
 ! A13   A(4,5,8)              119.7489         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.8682         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.3829         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             126.6158         -DE/DX =   -0.0001              !
 ! A17   A(4,9,12)             114.4319         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            118.9523         -DE/DX =    0.0001              !
 ! A19   A(9,10,11)            122.6504         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.2273         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.1223         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4363         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6042         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9595         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6607         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2158         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1235         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.3489         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.0275         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6236         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           180.0139         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.0003         -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)             0.0159         -DE/DX =    0.0                 !
 ! D4    D(19,1,2,6)          -179.9978         -DE/DX =    0.0                 !
 ! D5    D(2,1,14,15)          180.0335         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)            0.0346         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.0315         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)         180.0326         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)            -0.0132         -DE/DX =    0.0                 !
 ! D10   D(2,1,19,20)          179.9868         -DE/DX =    0.0                 !
 ! D11   D(14,1,19,5)         -180.0113         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.0113         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)             -0.0004         -DE/DX =    0.0                 !
 ! D14   D(1,2,3,7)           -180.0058         -DE/DX =    0.0                 !
 ! D15   D(6,2,3,4)            180.0132         -DE/DX =    0.0                 !
 ! D16   D(6,2,3,7)              0.0078         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,5)             -0.0179         -DE/DX =    0.0                 !
 ! D18   D(2,3,4,9)            180.0248         -DE/DX =    0.0                 !
 ! D19   D(7,3,4,5)            179.9875         -DE/DX =    0.0                 !
 ! D20   D(7,3,4,9)              0.0302         -DE/DX =    0.0                 !
 ! D21   D(3,4,5,8)           -179.9816         -DE/DX =    0.0                 !
 ! D22   D(3,4,5,19)             0.0206         -DE/DX =    0.0                 !
 ! D23   D(9,4,5,8)             -0.0261         -DE/DX =    0.0                 !
 ! D24   D(9,4,5,19)          -180.0238         -DE/DX =    0.0                 !
 ! D25   D(3,4,9,10)           179.9999         -DE/DX =    0.0                 !
 ! D26   D(3,4,9,12)             0.0239         -DE/DX =    0.0                 !
 ! D27   D(5,4,9,10)             0.0449         -DE/DX =    0.0                 !
 ! D28   D(5,4,9,12)           180.069          -DE/DX =    0.0                 !
 ! D29   D(4,5,19,1)            -0.0052         -DE/DX =    0.0                 !
 ! D30   D(4,5,19,20)         -180.0052         -DE/DX =    0.0                 !
 ! D31   D(8,5,19,1)           179.997          -DE/DX =    0.0                 !
 ! D32   D(8,5,19,20)           -0.003          -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)            0.002          -DE/DX =    0.0                 !
 ! D34   D(4,9,10,13)         -180.0166         -DE/DX =    0.0                 !
 ! D35   D(12,9,10,11)        -180.023          -DE/DX =    0.0                 !
 ! D36   D(12,9,10,13)          -0.0416         -DE/DX =    0.0                 !
 ! D37   D(1,14,16,17)           0.0111         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         180.0157         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        180.0123         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0169         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Summary of Optimized Potential Surface Scan
                           1         2         3         4         5
     Eigenvalues --  -382.30827-382.30695-382.30265-382.29956-382.30260
           R1           1.42115   1.42152   1.42163   1.42067   1.42066
           R2           1.49761   1.49787   1.49856   1.49901   1.49857
           R3           1.42245   1.42183   1.42061   1.42051   1.42152
           R4           1.40217   1.40237   1.40304   1.40442   1.40415
           R5           1.09763   1.09763   1.09764   1.09766   1.09765
           R6           1.42245   1.42161   1.41994   1.41783   1.41849
           R7           1.09866   1.09860   1.09857   1.09848   1.09843
           R8           1.42115   1.41979   1.41709   1.41636   1.41847
           R9           1.49761   1.50086   1.51171   1.52121   1.51193
           R10          1.09763   1.09794   1.09835   1.09845   1.09851
           R11          1.40217   1.40309   1.40495   1.40539   1.40395
           R12          1.34426   1.34318   1.34013   1.33762   1.34011
           R13          1.10040   1.10078   1.10188   1.10281   1.10181
           R14          1.09599   1.09642   1.09693   1.09697   1.09697
           R15          1.09623   1.09640   1.09677   1.09696   1.09678
           R16          1.10040   1.10044   1.10047   1.10046   1.10044
           R17          1.34426   1.34418   1.34393   1.34378   1.34394
           R18          1.09599   1.09597   1.09597   1.09600   1.09598
           R19          1.09623   1.09622   1.09620   1.09620   1.09620
           R20          1.09866   1.09866   1.09865   1.09867   1.09868
           A1         123.03926 122.99324 122.94112 122.95010 122.97048
           A2         117.78897 117.84901 117.89903 117.89867 117.89591
           A3         119.17177 119.15758 119.15970 119.15123 119.13251
           A4         120.85709 120.90502 120.95503 120.93521 120.92716
           A5         119.76455 119.72685 119.71000 119.75161 119.74307
           A6         119.37837 119.36812 119.33439 119.31318 119.32833
           A7         121.35394 121.15920 120.94030 120.91221 120.97282
           A8         119.62879 119.66872 119.67550 119.68331 119.78595
           A9         119.01728 119.17204 119.38411 119.40424 119.24083
           A10        117.78897 118.01966 118.29594 118.41202 118.28714
           A11        119.17177 119.69035 120.24703 120.76825 121.26140
           A12        123.03926 122.25128 121.31559 120.81564 120.34222
           A13        119.76455 119.52489 119.37175 119.54690 119.51099
           A14        120.85709 120.79997 120.72740 120.65324 120.68819
           A15        119.37837 119.67111 119.89865 119.79963 119.79814
           A16        126.59339 125.39372 123.98851 124.23388 124.28890
           A17        114.43336 115.13150 116.04321 115.95776 115.73983
           A18        118.97324 119.31943 119.68864 119.80830 119.72769
           A19        122.64704 122.26159 121.91902 122.03428 121.91312
           A20        121.22826 121.45565 121.68179 121.66125 121.71579
           A21        116.12470 116.28183 116.39317 116.30446 116.36390
           A22        114.43336 114.42518 114.41535 114.40267 114.40850
           A23        126.59339 126.61991 126.63439 126.63889 126.63175
           A24        118.97324 118.95491 118.95025 118.95844 118.95972
           A25        122.64704 122.65912 122.66588 122.67164 122.66574
           A26        121.22826 121.22044 121.21928 121.21843 121.21998
           A27        116.12470 116.12043 116.11484 116.10993 116.11428
           A28        121.35394 121.26608 121.16906 121.18811 121.19682
           A29        119.01728 119.06369 119.14147 119.15162 119.10797
           A30        119.62879 119.67014 119.68922 119.66027 119.69431
           D1         180.00000 179.74957 179.77811 179.98164-179.95913
           D2           0.00000  -0.28686  -0.50181  -0.03008   0.48072
           D3           0.00000  -0.09981  -0.36852  -0.00725   0.42547
           D4         180.00000 179.86376 179.35156 179.98104-179.13468
           D5         180.00000 179.97726 179.62208-179.80499-179.55454
           D6           0.00000  -0.01874  -0.39227   0.19832   0.50649
           D7           0.00000  -0.17524  -0.22953   0.18376   0.05633
           D8         180.00000 179.82876 179.75613-179.81293-179.88265
           D9           0.00000  -0.16446   0.04157   0.00115  -0.10812
           D10        180.00000 179.72707-179.77692-179.97146 179.54372
           D11        180.00000 179.98020 179.90066-179.98817-179.73873
           D12          0.00000  -0.12827   0.08216   0.03922  -0.08690
           D13          0.00000   0.15337  -0.19776   0.14328   0.56133
           D14        180.00000-179.92128 179.91500 179.96707-179.66837
           D15        180.00000-179.81033-179.91888-179.84505-179.87672
           D16          0.00000   0.11502   0.19389  -0.02126  -0.10643
           D17          0.00000   0.05531   1.07274  -0.26682  -1.82897
           D18        180.00000 177.84374 176.80677-179.53735-178.04094
           D19        180.00000-179.87040-179.03970 179.90891 178.39950
           D20          0.00000  -2.08197  -3.30567   0.63837   2.18753
           D21        180.00000-179.58654 179.14338-179.91334-178.45617
           D22          0.00000  -0.31841  -1.39657   0.26002   2.14040
           D23          0.00000   2.68520   3.45709  -0.64317  -2.20809
           D24        180.00000-178.04666-177.08285 179.53020 178.38848
           D25        180.00000-150.00008-119.99994 -89.99999 -60.00006
           D26          0.00000  25.41454  53.88849  90.09494 125.70572
           D27          0.00000  27.69136  55.60304  90.74708 123.86517
           D28        180.00000-156.89402-130.50853 -89.15799 -50.42906
           D29          0.00000   0.37917   0.85697  -0.13076  -1.19896
           D30        180.00000-179.51171-179.32552 179.84171 179.15122
           D31        180.00000 179.64624-179.68580-179.95696 179.39931
           D32          0.00000  -0.24464   0.13171   0.01550  -0.25051
           D33          0.00000  -2.39168  -3.78290   0.06831   3.36132
           D34        180.00000 177.97208 177.14204-179.95818-177.64982
           D35        180.00000-177.63008-177.46131 179.96994 177.44202
           D36          0.00000   2.73368   3.46363  -0.05655  -3.56912
           D37          0.00000  -0.03047  -0.00398   0.00725  -0.02911
           D38        180.00000 179.97059-180.03369-179.99626 179.97546
           D39        180.00000 179.97370 179.98109-179.98931-179.96559
           D40          0.00000  -0.02524  -0.04862   0.00719   0.03898
                           6         7         8         9        10
     Eigenvalues --  -382.30695-382.30828-382.30695-382.30260-382.29956
           R1           1.42200   1.42262   1.42206   1.42069   1.42062
           R2           1.49786   1.49752   1.49783   1.49857   1.49906
           R3           1.42136   1.42094   1.42133   1.42150   1.42058
           R4           1.40222   1.40123   1.40211   1.40415   1.40446
           R5           1.09766   1.09769   1.09769   1.09765   1.09765
           R6           1.42125   1.42268   1.42131   1.41851   1.41780
           R7           1.09803   1.09765   1.09804   1.09843   1.09848
           R8           1.42011   1.42085   1.42003   1.41844   1.41639
           R9           1.50079   1.49772   1.50087   1.51189   1.52121
           R10          1.09856   1.09863   1.09859   1.09851   1.09846
           R11          1.40329   1.40310   1.40332   1.40396   1.40534
           R12          1.34319   1.34429   1.34326   1.34011   1.33766
           R13          1.10074   1.10047   1.10073   1.10182   1.10283
           R14          1.09645   1.09606   1.09642   1.09697   1.09695
           R15          1.09640   1.09616   1.09637   1.09678   1.09695
           R16          1.10043   1.10042   1.10043   1.10044   1.10044
           R17          1.34417   1.34427   1.34416   1.34393   1.34380
           R18          1.09596   1.09596   1.09596   1.09599   1.09599
           R19          1.09621   1.09622   1.09622   1.09620   1.09620
           R20          1.09863   1.09859   1.09862   1.09868   1.09866
           A1         122.98589 123.00400 122.97324 122.97150 122.95693
           A2         117.84638 117.78710 117.84944 117.89454 117.89752
           A3         119.16632 119.20889 119.17578 119.13286 119.14554
           A4         121.01748 121.10445 121.01575 120.92658 120.93296
           A5         119.67867 119.63778 119.67633 119.74396 119.75692
           A6         119.30228 119.25777 119.30647 119.32814 119.31011
           A7         121.04850 121.11002 121.04677 120.97394 120.91654
           A8         119.55917 119.24755 119.55644 119.78598 119.68097
           A9         119.39159 119.64242 119.39597 119.23969 119.40227
           A10        118.01057 117.78649 118.01572 118.28609 118.40940
           A11        122.13567 123.03960 122.14490 121.24778 120.76014
           A12        119.81572 119.17391 119.80201 120.35613 120.82653
           A13        119.30197 119.14499 119.30945 119.51337 119.54211
           A14        120.90550 121.10491 120.90240 120.68856 120.65312
           A15        119.79076 119.75010 119.78616 119.79537 119.80455
           A16        125.39595 126.63662 125.40977 124.28020 124.24980
           A17        115.10200 114.40213 115.08141 115.74558 115.94739
           A18        119.35617 118.96124 119.36436 119.73124 119.80277
           A19        122.23168 122.66206 122.23244 121.91282 122.03265
           A20        121.48649 121.21900 121.48887 121.71694 121.66478
           A21        116.28060 116.11894 116.27745 116.36317 116.30256
           A22        114.41227 114.40539 114.41116 114.40833 114.40153
           A23        126.63174 126.63669 126.63395 126.63072 126.63744
           A24        118.95599 118.95792 118.95489 118.96093 118.96103
           A25        122.66315 122.66392 122.66608 122.66537 122.66841
           A26        121.21754 121.21384 121.21521 121.22046 121.22249
           A27        116.11931 116.12225 116.11871 116.11417 116.10909
           A28        121.15074 121.10701 121.14873 121.19817 121.18995
           A29        119.12010 119.15500 119.13244 119.10959 119.14390
           A30        119.72845 119.73799 119.71801 119.69133 119.66616
           D1         179.99246-180.01212-179.99237 179.95026-179.98935
           D2           0.44956  -0.03296  -0.43283  -0.47130   0.03752
           D3           0.42760   0.02502  -0.44899  -0.43385   0.01862
           D4        -179.11529 180.00417 179.11056 179.14459-179.95451
           D5        -179.82778-179.94778 179.84120 179.63066 179.88595
           D6           0.20475   0.04290  -0.17168  -0.42020  -0.11276
           D7          -0.26840   0.01458   0.30359   0.01931  -0.12211
           D8         179.76412-179.99473-179.70929 179.96844 179.87918
           D9          -0.14554  -0.02302   0.13349   0.10844  -0.02563
           D10        179.54742-180.04217-179.53637-179.54279 179.96996
           D11       -179.72754 180.01266 179.69477 179.73952 179.98202
           D12         -0.03458  -0.00650   0.02490   0.08830  -0.02238
           D13          0.38262   0.00397  -0.34861  -0.55260  -0.13578
           D14       -179.30298-180.03020 179.32194 179.67671-179.96311
           D15        179.92721-179.97526-179.90976 179.86722 179.83747
           D16          0.24160  -0.00944  -0.23921   0.09654   0.01014
           D17         -1.44288  -0.03462   1.43043   1.82818   0.25329
           D18       -179.19348-180.02830 179.20104 178.02743 179.53778
           D19        178.24325-180.00031-178.24063-178.39989-179.91890
           D20          0.49265   0.00601  -0.47002  -2.20065  -0.63442
           D21       -178.76230 180.01892 178.77085 178.45135 179.91156
           D22          1.72263   0.03661  -1.74356  -2.14765  -0.25952
           D23         -0.95765   0.01286   0.94615   2.21696   0.62757
           D24        179.52728 180.03054-179.56826-178.38204-179.54351
           D25        -29.99991  -0.00004  30.00010  60.00003  90.00009
           D26        154.44238 180.04846-154.42034-125.69852 -90.07115
           D27        152.28900 180.00637-152.26803-123.87877 -90.73280
           D28        -23.26871   0.05486  23.31153  50.42268  89.19596
           D29         -0.95147  -0.00801   0.98492   1.20654   0.14960
           D30        179.35742-179.98875-179.34713-179.14424-179.84598
           D31        179.53582 180.00979-179.53192-179.39415 179.97807
           D32         -0.15529   0.02905   0.13603   0.25508  -0.01751
           D33          2.13387   0.02907  -2.13291  -3.36038  -0.05615
           D34       -178.28364-179.96180 178.28790 177.64321 179.96829
           D35        177.51810-180.02140-177.53870-177.44866-179.98232
           D36         -2.89941  -0.01227   2.88210   3.55493   0.04211
           D37         -0.03702  -0.00536   0.04028   0.02365  -0.01196
           D38        179.97841 179.99850-179.99236-179.97889 179.99183
           D39        179.99684-180.01505-179.97312 179.97072 179.98939
           D40          0.01226  -0.01119  -0.00576  -0.03183  -0.00683
                          11        12        13
     Eigenvalues --  -382.30265-382.30695-382.30826
           R1           1.42164   1.42146   1.42111
           R2           1.49858   1.49791   1.49745
           R3           1.42056   1.42190   1.42241
           R4           1.40302   1.40242   1.40217
           R5           1.09764   1.09762   1.09766
           R6           1.41996   1.42158   1.42250
           R7           1.09855   1.09858   1.09865
           R8           1.41706   1.41980   1.42118
           R9           1.51173   1.50076   1.49769
           R10          1.09835   1.09797   1.09757
           R11          1.40500   1.40305   1.40218
           R12          1.34018   1.34315   1.34433
           R13          1.10190   1.10080   1.10041
           R14          1.09690   1.09641   1.09598
           R15          1.09676   1.09640   1.09618
           R16          1.10047   1.10043   1.10044
           R17          1.34395   1.34418   1.34428
           R18          1.09596   1.09596   1.09600
           R19          1.09620   1.09622   1.09623
           R20          1.09864   1.09865   1.09866
           A1         122.93716 122.99347 123.02672
           A2         117.89913 117.84748 117.79018
           A3         119.16357 119.15892 119.18310
           A4         120.95649 120.90396 120.85879
           A5         119.70626 119.72759 119.75043
           A6         119.33665 119.36845 119.39078
           A7         120.93861 121.16103 121.35833
           A8         119.67938 119.66452 119.61562
           A9         119.38190 119.17443 119.02605
           A10        118.29721 118.01940 117.77565
           A11        120.24204 119.69251 119.16008
           A12        121.31985 122.24802 123.06426
           A13        119.37275 119.52306 119.74891
           A14        120.72622 120.79869 120.86818
           A15        119.89880 119.67397 119.38291
           A16        123.99024 125.37463 126.61578
           A17        116.04956 115.15025 114.43189
           A18        119.67813 119.31921 118.95232
           A19        121.91988 122.26457 122.65039
           A20        121.67968 121.45135 121.22734
           A21        116.39418 116.28322 116.12226
           A22        114.41532 114.42258 114.43627
           A23        126.63815 126.62185 126.60419
           A24        118.94653 118.95556 118.95954
           A25        122.66743 122.65869 122.66074
           A26        121.21830 121.22235 121.21581
           A27        116.11427 116.11895 116.12345
           A28        121.16906 121.26830 121.34887
           A29        119.14285 119.06217 119.02754
           A30        119.68777 119.66940 119.62359
           D1        -179.79000-179.75768 180.01395
           D2           0.49346   0.26452   0.00027
           D3           0.34769   0.11379   0.01592
           D4        -179.36884-179.86401-179.99775
           D5        -179.74006 179.95840 180.03345
           D6           0.28431  -0.06365   0.03463
           D7           0.12058   0.08854   0.03146
           D8        -179.85505-179.93352 180.03264
           D9          -0.01271   0.14421  -0.01317
           D10        179.78156-179.72628 179.98679
           D11       -179.88037-179.97923-180.01127
           D12         -0.08610   0.15027  -0.01132
           D13          0.20400  -0.13664  -0.00039
           D14       -179.91354 179.90850-180.00579
           D15        179.92157 179.84125 180.01324
           D16         -0.19597  -0.11362   0.00783
           D17         -1.07169  -0.09591  -0.01788
           D18       -176.81401-177.84551 180.02478
           D19        179.04550 179.85917 179.98750
           D20          3.30318   2.10957   0.03016
           D21       -179.14109 179.59846-179.98163
           D22          1.40347   0.35267   0.02060
           D23         -3.44684  -2.71304  -0.02608
           D24        177.09772 178.04117-180.02385
           D25        120.00004 150.00011 179.99991
           D26        -53.86130 -25.40634   0.02392
           D27        -55.61134 -27.65087   0.04494
           D28        130.52732 156.94268 180.06896
           D29         -0.87934  -0.38332  -0.00525
           D30        179.32750 179.48640-180.00520
           D31        179.66807-179.62798 179.99698
           D32         -0.12509   0.24174  -0.00297
           D33          3.80521   2.38559   0.00204
           D34       -177.13817-177.96493-180.01663
           D35        177.45661 177.61624-180.02295
           D36         -3.48676  -2.73427  -0.04162
           D37          0.00509   0.04077   0.01106
           D38       -179.99003-179.95939 180.01566
           D39       -179.96954-179.98218 180.01229
           D40          0.03533   0.01766   0.01689
 Largest change from initial coordinates is atom   13       3.502 Angstoms.
 Leave Link  103 at Mon Sep  1 17:22:11 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        0.182003   -1.414178    0.168713
      2          6           0       -0.511531   -0.895255   -0.957916
      3          6           0       -0.687822    0.486283   -1.120257
      4          6           0       -0.181584    1.414068   -0.168177
      5          6           0        0.511611    0.894933    0.958646
      6          1           0       -0.915467   -1.582234   -1.712740
      7          1           0       -1.227238    0.865212   -1.999165
      8          1           0        0.915467    1.581763    1.713510
      9          6           0       -0.398575    2.879217   -0.390242
     10          6           0        0.012218    3.880540    0.407150
     11          1           0        0.569039    3.707021    1.335061
     12          1           0       -0.954163    3.123044   -1.308274
     13          1           0       -0.195939    4.927491    0.157784
     14          6           0        0.398349   -2.879268    0.390201
     15          1           0        0.952682   -3.123822    1.308831
     16          6           0       -0.012075   -3.879853   -0.408217
     17          1           0       -0.567813   -3.705673   -1.336673
     18          1           0        0.195583   -4.927031   -0.159188
     19          6           0        0.687981   -0.486607    1.121003
     20          1           0        1.227272   -0.865650    1.999949
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421114   0.000000
     3  C    2.455564   1.402170   0.000000
     4  C    2.871353   2.462828   1.422504   0.000000
     5  C    2.462647   2.815103   2.434640   1.421179   0.000000
     6  H    2.184616   1.097663   2.163705   3.449940   3.912699
     7  H    3.446923   2.166951   1.098652   2.178796   3.431199
     8  H    3.449643   3.912603   3.435237   2.184580   1.097568
     9  C    4.368380   3.818593   2.518476   1.497685   2.566188
    10  C    5.302803   4.994590   3.787348   2.540088   3.076912
    11  H    5.266578   5.254171   4.240453   2.842674   2.837749
    12  H    4.904972   4.057757   2.656839   2.194834   3.500270
    13  H    6.352931   5.937066   4.647544   3.528541   4.171754
    14  C    1.497448   2.565465   3.845541   4.368162   3.818450
    15  H    2.194697   3.499797   4.650224   4.905156   4.058025
    16  C    2.539698   3.075623   4.475129   5.302070   4.994111
    17  H    2.842421   2.836384   4.199254   5.265577   5.253496
    18  H    3.528149   4.170515   5.568485   6.352312   5.936724
    19  C    1.422413   2.434693   2.804032   2.455747   1.402184
    20  H    2.178737   3.431221   3.902690   3.447137   2.167057
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483794   0.000000
     8  H    5.010229   4.346101   0.000000
     9  C    4.681957   2.707681   2.799262   0.000000
    10  C    5.932658   4.052013   2.794067   1.344333   0.000000
    11  H    6.282441   4.734930   2.186311   2.144343   1.095983
    12  H    4.722788   2.376911   3.873273   1.100414   2.109590
    13  H    6.811248   4.713610   3.853492   2.129981   1.096184
    14  C    2.798352   4.729983   4.681812   5.865521   6.770849
    15  H    3.872515   5.622035   4.723101   6.383512   7.124506
    16  C    2.792302   5.150085   5.932227   6.770136   7.803148
    17  H    2.184327   4.665482   6.281777   6.654709   7.805638
    18  H    3.851704   6.241796   6.810994   7.832236   8.827665
    19  C    3.435338   3.902683   2.163555   3.846198   4.476407
    20  H    4.346134   5.001341   2.483767   4.730794   5.151668
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106186   0.000000
    13  H    1.860301   2.445457   0.000000
    14  C    6.655907   6.382935   7.832796   0.000000
    15  H    6.841658   7.036237   8.213883   1.100442   0.000000
    16  C    7.806239   7.123075   8.827428   1.344280   2.109643
    17  H    7.961069   6.839696   8.769448   2.144413   3.106308
    18  H    8.770353   8.212552   9.867389   2.129853   2.445372
    19  C    4.200772   4.650549   5.569701   2.518489   2.657112
    20  H    4.667404   5.622514   6.243363   2.707963   2.377474
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095999   0.000000
    18  H    1.096229   1.860365   0.000000
    19  C    3.787177   4.240233   4.647441   0.000000
    20  H    4.052242   4.735093   4.713923   1.098659   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.23D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.415245    0.241887    0.000199
      2          6           0        0.899630   -1.082388    0.000322
      3          6           0       -0.482965   -1.315865    0.000085
      4          6           0       -1.415149   -0.241366   -0.000278
      5          6           0       -0.899343    1.082906    0.000000
      6          1           0        1.590051   -1.935724    0.000379
      7          1           0       -0.859277   -2.348060    0.000089
      8          1           0       -1.589620    1.936236    0.000039
      9          6           0       -2.881274   -0.547208    0.000046
     10          6           0       -3.886549    0.345346   -0.000224
     11          1           0       -3.716033    1.427983   -0.000762
     12          1           0       -3.122233   -1.620917    0.000976
     13          1           0       -4.933869    0.021713   -0.000218
     14          6           0        2.881299    0.546906    0.000135
     15          1           0        3.122915    1.620495    0.000624
     16          6           0        3.885882   -0.346349   -0.000470
     17          1           0        3.714768   -1.428907   -0.001174
     18          1           0        4.933417   -0.023258   -0.000206
     19          6           0        0.483257    1.316437    0.000177
     20          1           0        0.859677    2.348600    0.000304
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      4.6269310      0.6848599      0.5965595
 Leave Link  202 at Mon Sep  1 17:22:12 2014, MaxMem=   131072000 cpu:         0.0
 (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  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -10.02022 -10.02017 -10.00812 -10.00811 -10.00680
 Alpha  occ. eigenvalues --  -10.00678 -10.00606 -10.00592  -9.99233  -9.99233
 Alpha  occ. eigenvalues --   -0.80951  -0.75398  -0.71796  -0.69978  -0.66752
 Alpha  occ. eigenvalues --   -0.58869  -0.55893  -0.53167  -0.51017  -0.45744
 Alpha  occ. eigenvalues --   -0.43935  -0.41061  -0.39795  -0.39607  -0.37396
 Alpha  occ. eigenvalues --   -0.35115  -0.34729  -0.32451  -0.31126  -0.29280
 Alpha  occ. eigenvalues --   -0.28745  -0.26355  -0.21244  -0.19505  -0.15309
 Alpha virt. eigenvalues --    0.03741   0.09036   0.11060   0.18220   0.27253
 Alpha virt. eigenvalues --    0.33223   0.34074   0.37937   0.38146   0.41098
 Alpha virt. eigenvalues --    0.41198   0.42675   0.43965   0.45274   0.47823
 Alpha virt. eigenvalues --    0.52627   0.54581   0.57598   0.59942   0.62502
 Alpha virt. eigenvalues --    0.63965   0.68284   0.71719   0.77954   0.79458
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.778652   0.488322  -0.027153  -0.009772  -0.026986  -0.024573
     2  C    0.488322   4.810702   0.508966  -0.026972  -0.010508   0.387877
     3  C   -0.027153   0.508966   4.815085   0.488771  -0.030724  -0.025263
     4  C   -0.009772  -0.026972   0.488771   4.778707   0.488313   0.001330
     5  C   -0.026986  -0.010508  -0.030724   0.488313   4.810680   0.000032
     6  H   -0.024573   0.387877  -0.025263   0.001330   0.000032   0.586999
     7  H    0.001335  -0.025217   0.387923  -0.025296   0.001342  -0.003826
     8  H    0.001331   0.000032   0.001347  -0.024576   0.387883   0.000002
     9  C    0.000015   0.000818  -0.028769   0.411846  -0.024048  -0.000015
    10  C    0.000000  -0.000007   0.000680  -0.023773  -0.003952   0.000000
    11  H    0.000000   0.000000   0.000012  -0.003527  -0.000557   0.000000
    12  H   -0.000001   0.000022  -0.003964  -0.026067   0.001085  -0.000002
    13  H    0.000000   0.000000  -0.000016   0.001319   0.000018   0.000000
    14  C    0.411905  -0.024089   0.000750   0.000016   0.000818  -0.003045
    15  H   -0.026074   0.001087  -0.000017  -0.000001   0.000022   0.000019
    16  C   -0.023792  -0.003973   0.000015   0.000000  -0.000007  -0.000608
    17  H   -0.003529  -0.000564  -0.000012   0.000000   0.000000   0.000563
    18  H    0.001320   0.000018   0.000000   0.000000   0.000000  -0.000017
    19  C    0.488816  -0.030715  -0.011068  -0.027136   0.508958   0.001347
    20  H   -0.025298   0.001343   0.000039   0.001334  -0.025208  -0.000034
               7          8          9         10         11         12
     1  C    0.001335   0.001331   0.000015   0.000000   0.000000  -0.000001
     2  C   -0.025217   0.000032   0.000818  -0.000007   0.000000   0.000022
     3  C    0.387923   0.001347  -0.028769   0.000680   0.000012  -0.003964
     4  C   -0.025296  -0.024576   0.411846  -0.023773  -0.003527  -0.026067
     5  C    0.001342   0.387883  -0.024048  -0.003952  -0.000557   0.001085
     6  H   -0.003826   0.000002  -0.000015   0.000000   0.000000  -0.000002
     7  H    0.588900  -0.000034  -0.003903   0.000029   0.000001   0.001033
     8  H   -0.000034   0.586983  -0.003037  -0.000601   0.000562   0.000019
     9  C   -0.003903  -0.003037   4.798274   0.586060  -0.023813   0.386252
    10  C    0.000029  -0.000601   0.586060   4.849829   0.385946  -0.027674
    11  H    0.000001   0.000562  -0.023813   0.385946   0.586745   0.002045
    12  H    0.001033   0.000019   0.386252  -0.027674   0.002045   0.595479
    13  H   -0.000002  -0.000017  -0.024043   0.388277  -0.023730  -0.005093
    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  -0.025272   0.000748   0.000015  -0.000012  -0.000017
    20  H    0.000002  -0.003826  -0.000014   0.000000   0.000002   0.000000
              13         14         15         16         17         18
     1  C    0.000000   0.411905  -0.026074  -0.023792  -0.003529   0.001320
     2  C    0.000000  -0.024089   0.001087  -0.003973  -0.000564   0.000018
     3  C   -0.000016   0.000750  -0.000017   0.000015  -0.000012   0.000000
     4  C    0.001319   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  -0.003045   0.000019  -0.000608   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   -0.024043   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.388277   0.000000   0.000000   0.000000   0.000000   0.000000
    11  H   -0.023730   0.000000   0.000000   0.000000   0.000000   0.000000
    12  H   -0.005093   0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.583931   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   4.798240   0.386250   0.586087  -0.023807  -0.024053
    15  H    0.000000   0.386250   0.595484  -0.027666   0.002044  -0.005095
    16  C    0.000000   0.586087  -0.027666   4.849828   0.385949   0.388267
    17  H    0.000000  -0.023807   0.002044   0.385949   0.586742  -0.023728
    18  H    0.000000  -0.024053  -0.005095   0.388267  -0.023728   0.583965
    19  C    0.000000  -0.028762  -0.003962   0.000680   0.000012  -0.000016
    20  H    0.000000  -0.003900   0.001033   0.000029   0.000001  -0.000002
              19         20
     1  C    0.488816  -0.025298
     2  C   -0.030715   0.001343
     3  C   -0.011068   0.000039
     4  C   -0.027136   0.001334
     5  C    0.508958  -0.025208
     6  H    0.001347  -0.000034
     7  H    0.000039   0.000002
     8  H   -0.025272  -0.003826
     9  C    0.000748  -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   -0.028762  -0.003900
    15  H   -0.003962   0.001033
    16  C    0.000680   0.000029
    17  H    0.000012   0.000001
    18  H   -0.000016  -0.000002
    19  C    4.815032   0.387927
    20  H    0.387927   0.588866
 Mulliken charges:
               1
     1  C   -0.004519
     2  C   -0.077140
     3  C   -0.076603
     4  C   -0.004513
     5  C   -0.077160
     6  H    0.079213
     7  H    0.077685
     8  H    0.079221
     9  C   -0.076371
    10  C   -0.154829
    11  H    0.076327
    12  H    0.076883
    13  H    0.079356
    14  C   -0.076379
    15  H    0.076877
    16  C   -0.154809
    17  H    0.076327
    18  H    0.079342
    19  C   -0.076614
    20  H    0.077705
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.004519
     2  C    0.002074
     3  C    0.001083
     4  C   -0.004513
     5  C    0.002061
     9  C    0.000512
    10  C    0.000854
    14  C    0.000498
    16  C    0.000859
    19  C    0.001091
 Electronic spatial extent (au):  <R**2>=           1861.8849
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0001    Y=             -0.0002    Z=              0.0002  Tot=              0.0003
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -50.7127   YY=            -50.2248   ZZ=            -58.6254
   XY=              0.0691   XZ=              0.0000   YZ=             -0.0001
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.4749   YY=              2.9628   ZZ=             -5.4377
   XY=              0.0691   XZ=              0.0000   YZ=             -0.0001
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0097  YYY=              0.0012  ZZZ=              0.0001  XYY=              0.0023
  XXY=             -0.0027  XXZ=              0.0005  XZZ=              0.0004  YZZ=              0.0000
  YYZ=              0.0014  XYZ=              0.0076
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1862.2426 YYYY=           -329.5818 ZZZZ=            -47.6115 XXXY=              6.8361
 XXXZ=              0.0087 YYYX=              1.3801 YYYZ=              0.0001 ZZZX=              0.0003
 ZZZY=              0.0001 XXYY=           -367.9664 XXZZ=           -367.6896 YYZZ=            -72.1393
 XXYZ=             -0.0021 YYXZ=             -0.0028 ZZXY=             -0.0206
 N-N= 4.458906781589D+02 E-N=-1.776397144428D+03  KE= 3.758472128247D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Sep  1 17:22:12 2014, MaxMem=   131072000 cpu:         0.1
 (Enter /usr/local/gaussian-2009-D.01_intel_sse4.2/g09/l9999.exe)
 1\1\ WCSS.WROC.PL-SUPERNOVA-WN532\Scan\RB3LYP\STO-3G\C10H10\LANGNER\01
 -Sep-2014\0\\#p b3lyp/sto-3g opt=modredundant\\DVB scan dihedral\\0,1\
 C,0.182002842,-1.4141784342,0.1687131238\C,-0.5115311144,-0.8952547002
 ,-0.9579162246\C,-0.687822129,0.4862830817,-1.1202568125\C,-0.18158384
 99,1.4140676986,-0.16817705\C,0.5116110419,0.8949333293,0.9586460103\H
 ,-0.9154670092,-1.5822338758,-1.7127401239\H,-1.2272380685,0.865211713
 2,-1.999165427\H,0.9154674406,1.5817630964,1.7135103043\C,-0.398574954
 4,2.8792172521,-0.3902415908\C,0.0122176925,3.88053996,0.4071498357\H,
 0.5690392006,3.7070206246,1.3350613796\H,-0.9541626876,3.1230437363,-1
 .3082736308\H,-0.1959385174,4.9274911609,0.1577839493\C,0.3983492314,-
 2.8792683931,0.390201007\H,0.9526823272,-3.1238217979,1.3088312149\C,-
 0.0120747034,-3.8798532153,-0.4082173775\H,-0.5678127663,-3.7056731516
 ,-1.3366726664\H,0.195582927,-4.9270310151,-0.1591879274\C,0.687980941
 4,-0.4866074427,1.1210034395\H,1.2272721554,-0.8656496272,1.9999485665
 \\Version=ES64L-G09RevD.01\State=1-A\HF=-382.3082666,-382.3069469,-382
 .3026498,-382.2995559,-382.3026026,-382.3069515,-382.3082802,-382.3069
 513,-382.3026027,-382.2995559,-382.3026498,-382.3069469,-382.3082596\R
 MSD=3.569e-09,4.185e-09,4.026e-09,4.347e-09,8.823e-09,2.594e-09,9.171e
 -09,5.174e-09,7.938e-09,5.289e-09,4.182e-09,6.209e-09,4.492e-09\PG=C01
  [X(C10H10)]\\@


 FOR THE NATURE OF THE CHEMICAL BOND
 IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY.

                     -- BRYCE CRAWFORD, JR., 1953
 Job cpu time:       0 days  0 hours 15 minutes 26.0 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      4 Scr=      1
 Normal termination of Gaussian 09 at Mon Sep  1 17:22:12 2014.