File: dvb_scan.log

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 Entering Gaussian System, Link 0=g16_main
 Initial command:
 /software/Gaussian16/g16_sse4/g16/l1.exe "/tmp/Gau-4071.inp" -scrdir="/tmp/"
 Entering Link 1 = /software/Gaussian16/g16_sse4/g16/l1.exe PID=      4072.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 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 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                 4-Apr-2018 
 ******************************************
 %chk=PhCCCC.chk
 %mem=400MB
 %nproc=4
 Will use up to    4 processors via shared memory.
 --------------------------------
 #p b3lyp/sto-3g opt=modredundant
 --------------------------------
 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=2,25=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;
 1/18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/6=3,11=2,25=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;
 1/18=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 Wed Apr  4 10:30:46 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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                                
 
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 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 Wed Apr  4 10:30:46 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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 EigMax=2.50D+02 EigMin=1.00D-04
 Number of optimizations in scan=  13
 Number of steps in this run=    100 maximum allowed number of steps=    120.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:30:46 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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 Wed Apr  4 10:30:46 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.8994808574 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=      5 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 Wed Apr  4 10:30:46 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=           5 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 Wed Apr  4 10:30:46 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:30:46 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 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= -382.205676422665    
 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 Wed Apr  4 10:30:47 2018, MaxMem=    52428800 cpu:               1.3 elap:               0.3
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in symmetry-blocked form, NReq=5217937.
 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.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    51908911 LenY=    51904870
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.254547416098    
 DIIS: error= 1.76D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.254547416098     IErMin= 1 ErrMin= 1.76D-02
 ErrMax= 1.76D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-02 BMatP= 3.90D-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=7.80D-03 MaxDP=9.48D-02              OVMax= 3.59D-02

 Cycle   2  Pass 0  IDiag  1:
 E= -382.283409439121     Delta-E=       -0.028862023023 Rises=F Damp=T
 DIIS: error= 5.39D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.283409439121     IErMin= 2 ErrMin= 5.39D-03
 ErrMax= 5.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-03 BMatP= 3.90D-02
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02
 Coeff-Com: -0.209D+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=-2.89D-02 OVMax= 5.09D-02

 Cycle   3  Pass 0  IDiag  1:
 E= -382.303676299162     Delta-E=       -0.020266860041 Rises=F Damp=F
 DIIS: error= 8.90D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.303676299162     IErMin= 2 ErrMin= 5.39D-03
 ErrMax= 8.90D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-03 BMatP= 3.09D-03
 IDIUse=3 WtCom= 9.58D-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=3.27D-03 MaxDP=8.00D-02 DE=-2.03D-02 OVMax= 6.31D-02

 Cycle   4  Pass 0  IDiag  1:
 E= -382.294752375695     Delta-E=        0.008923923467 Rises=F Damp=F
 DIIS: error= 1.58D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -382.303676299162     IErMin= 2 ErrMin= 5.39D-03
 ErrMax= 1.58D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 3.09D-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= 8.92D-03 OVMax= 3.09D-02

 Cycle   5  Pass 0  IDiag  1:
 E= -382.307691643622     Delta-E=       -0.012939267927 Rises=F Damp=F
 DIIS: error= 3.17D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.307691643622     IErMin= 5 ErrMin= 3.17D-03
 ErrMax= 3.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-04 BMatP= 3.09D-03
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02
 Coeff-Com:  0.891D-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:      0.863D-02-0.184D-01 0.324D+00 0.720D-01 0.613D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.37D-04 MaxDP=1.03D-02 DE=-1.29D-02 OVMax= 7.84D-03

 Cycle   6  Pass 0  IDiag  1:
 E= -382.308266127794     Delta-E=       -0.000574484172 Rises=F Damp=F
 DIIS: error= 9.62D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308266127794     IErMin= 6 ErrMin= 9.62D-05
 ErrMax= 9.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 4.52D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-02-0.449D-02 0.784D-01 0.146D-01 0.177D+00 0.732D+00
 Coeff:      0.194D-02-0.449D-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= 1.67D-04

 Cycle   7  Pass 0  IDiag  1:
 E= -382.308266568245     Delta-E=       -0.000000440451 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.308266568245     IErMin= 7 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-09 BMatP= 3.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-03 0.119D-03-0.179D-02-0.154D-02 0.101D-01 0.299D+00
 Coeff-Com:  0.694D+00
 Coeff:     -0.111D-03 0.119D-03-0.179D-02-0.154D-02 0.101D-01 0.299D+00
 Coeff:      0.694D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.27D-06 MaxDP=2.25D-05 DE=-4.40D-07 OVMax= 1.47D-05

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   8  Pass 1  IDiag  1:
 E= -382.308266558715     Delta-E=        0.000000009530 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308266558715     IErMin= 1 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.23D-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=2.27D-06 MaxDP=2.25D-05 DE= 9.53D-09 OVMax= 3.72D-07

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308266558783     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308266558783     IErMin= 2 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.491D+00 0.509D+00
 Coeff:      0.491D+00 0.509D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.65D-07 MaxDP=4.16D-06 DE=-6.78D-11 OVMax= 3.31D-06

 Cycle  10  Pass 1  IDiag  1:
 E= -382.308266558912     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 3.87D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308266558912     IErMin= 3 ErrMin= 3.87D-07
 ErrMax= 3.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-12 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.473D-01 0.208D+00 0.745D+00
 Coeff:      0.473D-01 0.208D+00 0.745D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.18D-08 MaxDP=1.90D-06 DE=-1.30D-10 OVMax= 1.48D-06

 Cycle  11  Pass 1  IDiag  1:
 E= -382.308266558921     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308266558921     IErMin= 4 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 7.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-01 0.906D-01 0.475D+00 0.446D+00
 Coeff:     -0.116D-01 0.906D-01 0.475D+00 0.446D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.55D-08 MaxDP=8.09D-07 DE=-8.75D-12 OVMax= 7.50D-07

 Cycle  12  Pass 1  IDiag  1:
 E= -382.308266558925     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 3.58D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308266558925     IErMin= 5 ErrMin= 3.58D-08
 ErrMax= 3.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-14 BMatP= 2.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.787D-02 0.338D-01 0.192D+00 0.222D+00 0.561D+00
 Coeff:     -0.787D-02 0.338D-01 0.192D+00 0.222D+00 0.561D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.82D-09 MaxDP=8.61D-08 DE=-3.52D-12 OVMax= 3.15D-08

 SCF Done:  E(RB3LYP) =  -382.308266559     A.U. after   12 cycles
            NFock= 12  Conv=0.58D-08     -V/T= 2.0172
 KE= 3.758473525118D+02 PE=-1.776415005137D+03 EE= 5.723599052088D+02
 Leave Link  502 at Wed Apr  4 10:30:48 2018, MaxMem=    52428800 cpu:               6.4 elap:               1.6
 (Enter /software/Gaussian16/g16_sse4/g16/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 -10.00811 -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  -0.45745
 Alpha  occ. eigenvalues --   -0.43936  -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    4.778698   0.488326  -0.027150  -0.009776  -0.026980  -0.024562
     2  C    0.488326   4.810694   0.508956  -0.026980  -0.010504   0.387878
     3  C   -0.027150   0.508956   4.815060   0.488799  -0.030713  -0.025273
     4  C   -0.009776  -0.026980   0.488799   4.778698   0.488326   0.001331
     5  C   -0.026980  -0.010504  -0.030713   0.488326   4.810694   0.000032
     6  H   -0.024562   0.387878  -0.025273   0.001331   0.000032   0.586987
     7  H    0.001335  -0.025206   0.387925  -0.025305   0.001342  -0.003826
     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    0.488799  -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   -0.003826   0.000002  -0.000015   0.000000   0.000000  -0.000002
     7  H    0.588890  -0.000034  -0.003903   0.000029   0.000001   0.001033
     8  H   -0.000034   0.586987  -0.003040  -0.000607   0.000563   0.000019
     9  C   -0.003903  -0.003040   4.798259   0.586100  -0.023816   0.386256
    10  C    0.000029  -0.000607   0.586100   4.849813   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  -0.003826  -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   4.798259   0.386256   0.586100  -0.023816  -0.024045
    15  H   -0.000000   0.386256   0.595452  -0.027659   0.002044  -0.005090
    16  C    0.000000   0.586100  -0.027659   4.849813   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    0.488799  -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  -0.003826
     9  C    0.000749  -0.000014
    10  C    0.000015   0.000000
    11  H   -0.000012   0.000002
    12  H   -0.000017   0.000000
    13  H    0.000000  -0.000000
    14  C   -0.028765  -0.003903
    15  H   -0.003962   0.001033
    16  C    0.000680   0.000029
    17  H    0.000013   0.000001
    18  H   -0.000016  -0.000002
    19  C    4.815060   0.387925
    20  H    0.387925   0.588890
 Mulliken charges:
               1
     1  C   -0.004506
     2  C   -0.077160
     3  C   -0.076608
     4  C   -0.004506
     5  C   -0.077160
     6  H    0.079218
     7  H    0.077690
     8  H    0.079218
     9  C   -0.076383
    10  C   -0.154816
    11  H    0.076331
    12  H    0.076888
    13  H    0.079346
    14  C   -0.076383
    15  H    0.076888
    16  C   -0.154816
    17  H    0.076331
    18  H    0.079346
    19  C   -0.076608
    20  H    0.077690
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.004506
     2  C    0.002058
     3  C    0.001083
     4  C   -0.004506
     5  C    0.002058
     9  C    0.000505
    10  C    0.000861
    14  C    0.000505
    16  C    0.000861
    19  C    0.001083
 Electronic spatial extent (au):  <R**2>=           1861.7252
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=             -0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -50.2216   YY=            -50.7167   ZZ=            -58.6254
   XY=             -0.0592   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.9663   YY=              2.4712   ZZ=             -5.4375
   XY=             -0.0592   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -330.0935 YYYY=          -1861.9920 ZZZZ=            -47.6115 XXXY=             13.8197
 XXXZ=              0.0000 YYYX=              8.0843 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=           -367.7209 XXZZ=            -72.2589 YYZZ=           -367.5322
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              5.8264
 N-N= 4.458994808574D+02 E-N=-1.776415005469D+03  KE= 3.758473525118D+02
 Symmetry AG   KE= 1.814054803432D+02
 Symmetry BG   KE= 7.823289943667D+00
 Symmetry AU   KE= 4.696945307553D+00
 Symmetry BU   KE= 1.819216369173D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Apr  4 10:30:48 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:30:48 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:30:49 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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 Wed Apr  4 10:30:49 2018, MaxMem=    52428800 cpu:               2.2 elap:               0.6
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        = 2.66453526D-15-1.02140518D-14 0.00000000D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000042886   -0.000029442   -0.000000000
      2        6          -0.000075547   -0.000006272   -0.000000000
      3        6           0.000019401    0.000021675   -0.000000000
      4        6          -0.000042886    0.000029442   -0.000000000
      5        6           0.000075547    0.000006272   -0.000000000
      6        1           0.000022020    0.000015390   -0.000000000
      7        1           0.000006217   -0.000031016   -0.000000000
      8        1          -0.000022020   -0.000015390   -0.000000000
      9        6           0.000041807   -0.000065711   -0.000000000
     10        6           0.000001716    0.000024126   -0.000000000
     11        1           0.000006243    0.000014515   -0.000000000
     12        1          -0.000019914    0.000023308   -0.000000000
     13        1          -0.000007667   -0.000005091   -0.000000000
     14        6          -0.000041807    0.000065711   -0.000000000
     15        1           0.000019914   -0.000023308   -0.000000000
     16        6          -0.000001716   -0.000024126   -0.000000000
     17        1          -0.000006243   -0.000014515   -0.000000000
     18        1           0.000007667    0.000005091   -0.000000000
     19        6          -0.000019401   -0.000021675   -0.000000000
     20        1          -0.000006217    0.000031016   -0.000000000
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000075547 RMS     0.000025130
 Leave Link  716 at Wed Apr  4 10:30:49 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000055829 RMS     0.000016676
 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 = .16770D-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=-1.13250595D-07 EMin= 7.97602483D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00025534 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000000
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 1.24D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 ClnCor:  largest displacement from symmetrization is 1.34D-11 for atom    18.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68559   0.00003   0.00000   0.00006   0.00006   2.68565
    R2        2.83007  -0.00001   0.00000  -0.00004  -0.00004   2.83003
    R3        2.68803   0.00001   0.00000   0.00002   0.00002   2.68806
    R4        2.64973  -0.00000   0.00000  -0.00001  -0.00001   2.64972
    R5        2.07422  -0.00003   0.00000  -0.00008  -0.00008   2.07414
    R6        2.68803   0.00001   0.00000   0.00002   0.00002   2.68806
    R7        2.07617  -0.00002   0.00000  -0.00005  -0.00005   2.07613
    R8        2.68559   0.00003   0.00000   0.00006   0.00006   2.68565
    R9        2.83007  -0.00001   0.00000  -0.00004  -0.00004   2.83003
   R10        2.07422  -0.00003   0.00000  -0.00008  -0.00008   2.07414
   R11        2.64973  -0.00000   0.00000  -0.00001  -0.00001   2.64972
   R12        2.54029   0.00003   0.00000   0.00005   0.00005   2.54033
   R13        2.07946   0.00002   0.00000   0.00007   0.00007   2.07953
   R14        2.07113   0.00000   0.00000   0.00001   0.00001   2.07114
   R15        2.07158  -0.00000   0.00000  -0.00001  -0.00001   2.07157
   R16        2.07946   0.00002   0.00000   0.00007   0.00007   2.07953
   R17        2.54029   0.00003   0.00000   0.00005   0.00005   2.54033
   R18        2.07113   0.00000   0.00000   0.00001   0.00001   2.07114
   R19        2.07158  -0.00000   0.00000  -0.00001  -0.00001   2.07157
   R20        2.07617  -0.00002   0.00000  -0.00005  -0.00005   2.07613
    A1        2.14744   0.00001   0.00000   0.00003   0.00003   2.14747
    A2        2.05581  -0.00001   0.00000  -0.00004  -0.00004   2.05577
    A3        2.07994   0.00000   0.00000   0.00001   0.00001   2.07995
    A4        2.10935  -0.00001   0.00000  -0.00005  -0.00005   2.10930
    A5        2.09029   0.00000   0.00000   0.00001   0.00001   2.09030
    A6        2.08355   0.00001   0.00000   0.00004   0.00004   2.08359
    A7        2.11803   0.00002   0.00000   0.00009   0.00009   2.11812
    A8        2.08792  -0.00004   0.00000  -0.00022  -0.00022   2.08769
    A9        2.07724   0.00002   0.00000   0.00013   0.00013   2.07737
   A10        2.05581  -0.00001   0.00000  -0.00004  -0.00004   2.05577
   A11        2.07994   0.00000   0.00000   0.00001   0.00001   2.07995
   A12        2.14744   0.00001   0.00000   0.00003   0.00003   2.14747
   A13        2.09029   0.00000   0.00000   0.00001   0.00001   2.09030
   A14        2.10935  -0.00001   0.00000  -0.00005  -0.00005   2.10930
   A15        2.08355   0.00001   0.00000   0.00004   0.00004   2.08359
   A16        2.20947   0.00006   0.00000   0.00025   0.00025   2.20973
   A17        1.99724  -0.00001   0.00000  -0.00000  -0.00000   1.99724
   A18        2.07647  -0.00005   0.00000  -0.00025  -0.00025   2.07622
   A19        2.14059   0.00003   0.00000   0.00017   0.00017   2.14076
   A20        2.11583  -0.00002   0.00000  -0.00014  -0.00014   2.11569
   A21        2.02676  -0.00000   0.00000  -0.00003  -0.00003   2.02673
   A22        1.99724  -0.00001   0.00000  -0.00000  -0.00000   1.99724
   A23        2.20947   0.00006   0.00000   0.00025   0.00025   2.20973
   A24        2.07647  -0.00005   0.00000  -0.00025  -0.00025   2.07622
   A25        2.14059   0.00003   0.00000   0.00017   0.00017   2.14076
   A26        2.11583  -0.00002   0.00000  -0.00014  -0.00014   2.11569
   A27        2.02676  -0.00000   0.00000  -0.00003  -0.00003   2.02673
   A28        2.11803   0.00002   0.00000   0.00009   0.00009   2.11812
   A29        2.07724   0.00002   0.00000   0.00013   0.00013   2.07737
   A30        2.08792  -0.00004   0.00000  -0.00022  -0.00022   2.08769
    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            0.000056     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.001236     0.001800     YES
 RMS     Displacement     0.000255     0.001200     YES
 Predicted change in Energy=-5.662530D-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 =    0.0001              !
 ! 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 =    0.0001              !
 ! 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)=  0.03181693 RMS(Int)=  0.04690652
 Iteration  2 RMS(Cart)=  0.01439315 RMS(Int)=  0.04413900
 Iteration  3 RMS(Cart)=  0.00647611 RMS(Int)=  0.04314305
 Iteration  4 RMS(Cart)=  0.00293025 RMS(Int)=  0.04274816
 Iteration  5 RMS(Cart)=  0.00132824 RMS(Int)=  0.04258104
 Iteration  6 RMS(Cart)=  0.00060242 RMS(Int)=  0.04250772
 Iteration  7 RMS(Cart)=  0.00027328 RMS(Int)=  0.04247498
 Iteration  8 RMS(Cart)=  0.00012398 RMS(Int)=  0.04246023
 Iteration  9 RMS(Cart)=  0.00005625 RMS(Int)=  0.04245356
 Iteration 10 RMS(Cart)=  0.00002552 RMS(Int)=  0.04245054
 Iteration 11 RMS(Cart)=  0.00001158 RMS(Int)=  0.04244917
 Iteration 12 RMS(Cart)=  0.00000525 RMS(Int)=  0.04244855
 Iteration 13 RMS(Cart)=  0.00000238 RMS(Int)=  0.04244826
 Iteration 14 RMS(Cart)=  0.00000108 RMS(Int)=  0.04244814
 Iteration 15 RMS(Cart)=  0.00000049 RMS(Int)=  0.04244808
 Iteration  1 RMS(Cart)=  0.03188250 RMS(Int)=  0.03029099
 Iteration  2 RMS(Cart)=  0.03199403 RMS(Int)=  0.02823217
 Iteration  3 RMS(Cart)=  0.02884605 RMS(Int)=  0.03207371
 Iteration  4 RMS(Cart)=  0.01589895 RMS(Int)=  0.03595410
 Iteration  5 RMS(Cart)=  0.00872145 RMS(Int)=  0.03844916
 Iteration  6 RMS(Cart)=  0.00477074 RMS(Int)=  0.03990089
 Iteration  7 RMS(Cart)=  0.00260548 RMS(Int)=  0.04071651
 Iteration  8 RMS(Cart)=  0.00142168 RMS(Int)=  0.04116787
 Iteration  9 RMS(Cart)=  0.00077536 RMS(Int)=  0.04141584
 Iteration 10 RMS(Cart)=  0.00042275 RMS(Int)=  0.04155157
 Iteration 11 RMS(Cart)=  0.00023046 RMS(Int)=  0.04162572
 Iteration 12 RMS(Cart)=  0.00012563 RMS(Int)=  0.04166618
 Iteration 13 RMS(Cart)=  0.00006848 RMS(Int)=  0.04168825
 Iteration 14 RMS(Cart)=  0.00003733 RMS(Int)=  0.04170029
 Iteration 15 RMS(Cart)=  0.00002034 RMS(Int)=  0.04170685
 Iteration 16 RMS(Cart)=  0.00001109 RMS(Int)=  0.04171042
 Iteration 17 RMS(Cart)=  0.00000604 RMS(Int)=  0.04171237
 Iteration 18 RMS(Cart)=  0.00000329 RMS(Int)=  0.04171344
 Iteration 19 RMS(Cart)=  0.00000180 RMS(Int)=  0.04171402
 Iteration 20 RMS(Cart)=  0.00000098 RMS(Int)=  0.04171433
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:30:49 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.274015   -1.406470    0.046761
      2          6           0       -1.055137   -0.908350    0.015071
      3          6           0       -1.309459    0.468696    0.090788
      4          6           0       -0.257648    1.417343    0.243927
      5          6           0        1.073587    0.916467    0.213199
      6          1           0       -1.896631   -1.607186   -0.080157
      7          1           0       -2.346115    0.829615    0.042704
      8          1           0        1.917239    1.617230    0.258793
      9          6           0       -0.581846    2.878776    0.198334
     10          6           0        0.239396    3.860369   -0.234370
     11          1           0        1.296150    3.688084   -0.480687
     12          1           0       -1.652091    3.121078    0.285542
     13          1           0       -0.120037    4.889041   -0.360421
     14          6           0        0.602957   -2.865537   -0.032433
     15          1           0        1.679618   -3.091418   -0.003615
     16          6           0       -0.272918   -3.880923   -0.131789
     17          1           0       -1.357371   -3.725471   -0.165377
     18          1           0        0.067143   -4.921882   -0.184069
     19          6           0        1.330446   -0.460127    0.138580
     20          1           0        2.368703   -0.819337    0.139218
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.419779   0.000000
     3  C    2.454705   1.402380   0.000000
     4  C    2.880184   2.469253   1.424672   0.000000
     5  C    2.462327   2.810814   2.427837   1.422677   0.000000
     6  H    2.183598   1.097977   2.164088   3.455296   3.908590
     7  H    3.444587   2.165159   1.098740   2.178901   3.425051
     8  H    3.447884   3.908065   3.429131   2.184104   1.097678
     9  C    4.372506   3.820983   2.519816   1.497654   2.567360
    10  C    5.274450   4.947597   3.742743   2.538542   3.092370
    11  H    5.222781   5.186669   4.180938   2.845280   2.865811
    12  H    4.926012   4.082377   2.681502   2.202025   3.506404
    13  H    6.320960   5.884314   4.599757   3.526593   4.187496
    14  C    1.497782   2.565563   3.845729   4.377222   3.819081
    15  H    2.194836   3.499288   4.649506   4.913573   4.059239
    16  C    2.540459   3.077275   4.476957   5.311593   4.994702
    17  H    2.843270   2.839027   4.202256   5.274984   5.253614
    18  H    3.529051   4.172242   5.570360   6.361953   5.937767
    19  C    1.421281   2.430465   2.798946   2.461308   1.402340
    20  H    2.177382   3.427246   3.897468   3.451293   2.166983
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.480953   0.000000
     8  H    5.005732   4.340878   0.000000
     9  C    4.682955   2.708491   2.800104   0.000000
    10  C    5.872014   3.993383   2.844300   1.350998   0.000000
    11  H    6.196302   4.659493   2.284955   2.154743   1.098673
    12  H    4.748685   2.406541   3.873293   1.100791   2.096327
    13  H    6.740608   4.647244   3.903674   2.136970   1.096927
    14  C    2.798869   4.728300   4.680529   5.869765   6.738751
    15  H    3.872772   5.619891   4.721937   6.387348   7.103156
    16  C    2.794457   5.149540   5.931191   6.774802   7.758904
    17  H    2.187509   4.665804   6.280720   6.659565   7.752379
    18  H    3.854143   6.241391   6.810211   7.836943   8.784084
    19  C    3.431853   3.897400   2.161988   3.848208   4.471708
    20  H    4.343030   4.995785   2.480923   4.731308   5.154917
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.098505   0.000000
    13  H    1.860738   2.426964   0.000000
    14  C    6.605407   6.405147   7.795112   0.000000
    15  H    6.807077   7.055424   8.188638   1.100478   0.000000
    16  C    7.737801   7.148727   8.774276   1.344633   2.110011
    17  H    7.880443   6.867708   8.705105   2.144771   3.106685
    18  H    8.702296   8.238052   9.814293   2.130410   2.446066
    19  C    4.194321   4.662849   5.564756   2.518825   2.658163
    20  H    4.674559   5.631614   6.247324   2.708183   2.378569
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096052   0.000000
    18  H    1.096344   1.860373   0.000000
    19  C    3.787574   4.240190   4.648364   0.000000
    20  H    4.052766   4.735189   4.715142   1.098640   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        1.413555    0.239213    0.017923
      2          6           0        0.885845   -1.078608   -0.007420
      3          6           0       -0.497199   -1.301236    0.058122
      4          6           0       -1.423151   -0.227105    0.194301
      5          6           0       -0.892096    1.092219    0.157238
      6          1           0        1.566304   -1.936380   -0.089616
      7          1           0       -0.881002   -2.329869    0.015235
      8          1           0       -1.574001    1.951779    0.189769
      9          6           0       -2.891080   -0.518695    0.138358
     10          6           0       -3.850079    0.320812   -0.309688
     11          1           0       -3.651842    1.371339   -0.563019
     12          1           0       -3.158234   -1.582455    0.232080
     13          1           0       -4.885470   -0.016411   -0.441954
     14          6           0        2.880310    0.534563   -0.050971
     15          1           0        3.130185    1.606069   -0.028873
     16          6           0        3.876486   -0.364739   -0.134205
     17          1           0        3.696886   -1.445659   -0.160385
     18          1           0        4.925274   -0.048638   -0.179991
     19          6           0        0.490544    1.317401    0.092770
     20          1           0        0.873087    2.347280    0.088186
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5458373           0.6861574           0.6007027
 Leave Link  202 at Wed Apr  4 10:30:49 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.8673638991 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=      5 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 Wed Apr  4 10:30:49 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:30:50 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:30:50 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.715144    0.001103   -0.000874   -0.698976 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.201667727500    
 Leave Link  401 at Wed Apr  4 10:30:50 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.222748286275    
 DIIS: error= 2.13D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.222748286275     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=9.81D-03 MaxDP=1.29D-01              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.251050748942     Delta-E=       -0.028302462667 Rises=F Damp=F
 DIIS: error= 1.69D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.251050748942     IErMin= 2 ErrMin= 1.69D-02
 ErrMax= 1.69D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-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=7.79D-03 MaxDP=9.51D-02 DE=-2.83D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.280769406095     Delta-E=       -0.029718657153 Rises=F Damp=F
 DIIS: error= 1.08D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.280769406095     IErMin= 3 ErrMin= 1.08D-02
 ErrMax= 1.08D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-02 BMatP= 2.51D-02
 IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01
 Coeff-Com:  0.721D-01 0.369D+00 0.559D+00
 Coeff-En:   0.000D+00 0.232D+00 0.768D+00
 Coeff:      0.643D-01 0.354D+00 0.582D+00
 Gap=     0.192 Goal=   None    Shift=    0.000
 RMSDP=3.79D-03 MaxDP=6.46D-02 DE=-2.97D-02 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.299713385729     Delta-E=       -0.018943979634 Rises=F Damp=F
 DIIS: error= 8.61D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299713385729     IErMin= 4 ErrMin= 8.61D-03
 ErrMax= 8.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-03 BMatP= 1.80D-02
 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02
 Coeff-Com:  0.710D-02 0.189D+00 0.372D+00 0.431D+00
 Coeff-En:   0.000D+00 0.000D+00 0.786D-01 0.921D+00
 Coeff:      0.649D-02 0.173D+00 0.347D+00 0.474D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.56D-03 MaxDP=3.76D-02 DE=-1.89D-02 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.304194569627     Delta-E=       -0.004481183898 Rises=F Damp=F
 DIIS: error= 2.55D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.304194569627     IErMin= 5 ErrMin= 2.55D-03
 ErrMax= 2.55D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 3.81D-03
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.55D-02
 Coeff-Com: -0.169D-02 0.143D-01 0.454D-01 0.235D+00 0.707D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.561D-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=9.55D-03 DE=-4.48D-03 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.304534920354     Delta-E=       -0.000340350727 Rises=F Damp=F
 DIIS: error= 4.01D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.304534920354     IErMin= 6 ErrMin= 4.01D-04
 ErrMax= 4.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 2.81D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03
 Coeff-Com: -0.111D-02-0.540D-03 0.837D-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-02-0.538D-03 0.834D-02 0.111D+00 0.404D+00 0.478D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.54D-05 MaxDP=1.57D-03 DE=-3.40D-04 OVMax= 0.00D+00

 Cycle   7  Pass 0  IDiag  1:
 E= -382.304554599613     Delta-E=       -0.000019679260 Rises=F Damp=F
 DIIS: error= 6.36D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.304554599613     IErMin= 7 ErrMin= 6.36D-05
 ErrMax= 6.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.541D-03-0.395D-03 0.351D-02 0.510D-01 0.186D+00 0.233D+00
 Coeff-Com:  0.528D+00
 Coeff:     -0.541D-03-0.395D-03 0.351D-02 0.510D-01 0.186D+00 0.233D+00
 Coeff:      0.528D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=2.56D-04 DE=-1.97D-05 OVMax= 0.00D+00

 Cycle   8  Pass 0  IDiag  1:
 E= -382.304554752194     Delta-E=       -0.000000152580 Rises=F Damp=F
 DIIS: error= 3.25D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.304554752194     IErMin= 8 ErrMin= 3.25D-05
 ErrMax= 3.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-03-0.118D-03 0.398D-03 0.794D-02 0.285D-01 0.423D-01
 Coeff-Com:  0.323D+00 0.598D+00
 Coeff:     -0.100D-03-0.118D-03 0.398D-03 0.794D-02 0.285D-01 0.423D-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=-1.53D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   9  Pass 1  IDiag  1:
 E= -382.304557341160     Delta-E=       -0.000002588966 Rises=F Damp=F
 DIIS: error= 5.90D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.304557341160     IErMin= 1 ErrMin= 5.90D-06
 ErrMax= 5.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 2.70D-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=-2.59D-06 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.304557336870     Delta-E=        0.000000004289 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.304557341160     IErMin= 1 ErrMin= 5.90D-06
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-09 BMatP= 2.70D-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=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=4.17D-05 DE= 4.29D-09 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.304557344842     Delta-E=       -0.000000007972 Rises=F Damp=F
 DIIS: error= 2.25D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.304557344842     IErMin= 3 ErrMin= 2.25D-06
 ErrMax= 2.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 2.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D+00 0.231D+00 0.473D+00
 Coeff:      0.296D+00 0.231D+00 0.473D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.48D-07 MaxDP=6.96D-06 DE=-7.97D-09 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.304557345139     Delta-E=       -0.000000000297 Rises=F Damp=F
 DIIS: error= 2.29D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.304557345139     IErMin= 4 ErrMin= 2.29D-07
 ErrMax= 2.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 2.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-01 0.370D-01 0.141D+00 0.783D+00
 Coeff:      0.394D-01 0.370D-01 0.141D+00 0.783D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.60D-08 MaxDP=1.27D-06 DE=-2.97D-10 OVMax= 0.00D+00

 Cycle  13  Pass 1  IDiag  1:
 E= -382.304557345145     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.304557345145     IErMin= 5 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 3.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-01-0.553D-02 0.277D-01 0.459D+00 0.531D+00
 Coeff:     -0.122D-01-0.553D-02 0.277D-01 0.459D+00 0.531D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=7.02D-07 DE=-6.25D-12 OVMax= 0.00D+00

 Cycle  14  Pass 1  IDiag  1:
 E= -382.304557345140     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 3.00D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.304557345145     IErMin= 6 ErrMin= 3.00D-08
 ErrMax= 3.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-14 BMatP= 1.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.736D-02-0.377D-02 0.117D-01 0.232D+00 0.290D+00 0.477D+00
 Coeff:     -0.736D-02-0.377D-02 0.117D-01 0.232D+00 0.290D+00 0.477D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.09D-09 MaxDP=1.56D-07 DE= 4.66D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.304557345     A.U. after   14 cycles
            NFock= 14  Conv=0.61D-08     -V/T= 2.0172
 KE= 3.758381226259D+02 PE=-1.776357388941D+03 EE= 5.723473450705D+02
 Leave Link  502 at Wed Apr  4 10:30:57 2018, MaxMem=    52428800 cpu:              25.5 elap:               6.4
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:30:57 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:30:57 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:30:58 2018, MaxMem=    52428800 cpu:               6.9 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.18473121D-02-4.45201428D-03-6.66308156D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000351768   -0.000699996   -0.000017882
      2        6          -0.000848967    0.000464934   -0.000492843
      3        6          -0.001751375    0.001729522    0.007022126
      4        6           0.002307428   -0.004523101   -0.011809969
      5        6           0.000466776    0.002036177    0.004915265
      6        1           0.000121997    0.000412723   -0.000345567
      7        1          -0.000202724   -0.000135278    0.000890892
      8        1           0.000138128    0.000331913    0.001319150
      9        6          -0.000231151    0.005792250   -0.017476809
     10        6           0.000550026   -0.004794477    0.005976211
     11        1          -0.001372219   -0.000150918    0.001832289
     12        1           0.000190705   -0.000881509    0.007676024
     13        1          -0.000262952   -0.000379359    0.000768255
     14        6          -0.000244626   -0.000225968    0.000132893
     15        1          -0.000024139   -0.000018429   -0.000000880
     16        6           0.000266764    0.000322808    0.000070277
     17        1           0.000025480    0.000027281    0.000040643
     18        1           0.000011081    0.000100860   -0.000024994
     19        6           0.000459858    0.000404545   -0.000364923
     20        1           0.000048142    0.000186019   -0.000110157
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.017476809 RMS     0.003460975
 Leave Link  716 at Wed Apr  4 10:30:58 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007275433 RMS     0.001735360
 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 = .14031D-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=-4.52584749D-03 EMin= 7.97602483D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05132395 RMS(Int)=  0.00945550
 Iteration  2 RMS(Cart)=  0.01322844 RMS(Int)=  0.00104113
 Iteration  3 RMS(Cart)=  0.00023115 RMS(Int)=  0.00101091
 Iteration  4 RMS(Cart)=  0.00000032 RMS(Int)=  0.00101091
 Iteration  1 RMS(Cart)=  0.00014443 RMS(Int)=  0.00007070
 Iteration  2 RMS(Cart)=  0.00007934 RMS(Int)=  0.00007897
 Iteration  3 RMS(Cart)=  0.00004359 RMS(Int)=  0.00008927
 Iteration  4 RMS(Cart)=  0.00002395 RMS(Int)=  0.00009612
 Iteration  5 RMS(Cart)=  0.00001315 RMS(Int)=  0.00010017
 Iteration  6 RMS(Cart)=  0.00000723 RMS(Int)=  0.00010246
 Iteration  7 RMS(Cart)=  0.00000397 RMS(Int)=  0.00010374
 Iteration  8 RMS(Cart)=  0.00000218 RMS(Int)=  0.00010445
 Iteration  9 RMS(Cart)=  0.00000120 RMS(Int)=  0.00010485
 Iteration 10 RMS(Cart)=  0.00000066 RMS(Int)=  0.00010506
 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        2.68299   0.00156   0.00000   0.00400   0.00391   2.68690
    R2        2.83040  -0.00021   0.00000  -0.00062  -0.00062   2.82978
    R3        2.68583   0.00110   0.00000   0.00291   0.00284   2.68867
    R4        2.65011  -0.00048   0.00000  -0.00105  -0.00106   2.64905
    R5        2.07488  -0.00033   0.00000  -0.00095  -0.00095   2.07393
    R6        2.69224  -0.00149   0.00000  -0.00384  -0.00377   2.68847
    R7        2.07632   0.00011   0.00000   0.00031   0.00031   2.07663
    R8        2.68847  -0.00115   0.00000  -0.00303  -0.00294   2.68553
    R9        2.83016  -0.00012   0.00000  -0.00037  -0.00037   2.82978
   R10        2.07431   0.00037   0.00000   0.00108   0.00108   2.07539
   R11        2.65004  -0.00039   0.00000  -0.00085  -0.00084   2.64920
   R12        2.55302  -0.00728   0.00000  -0.01283  -0.01283   2.54019
   R13        2.08019   0.00023   0.00000   0.00067   0.00067   2.08086
   R14        2.07619  -0.00171   0.00000  -0.00494  -0.00494   2.07126
   R15        2.07289  -0.00036   0.00000  -0.00104  -0.00104   2.07186
   R16        2.07960  -0.00002   0.00000  -0.00006  -0.00006   2.07954
   R17        2.54099  -0.00054   0.00000  -0.00096  -0.00096   2.54003
   R18        2.07124  -0.00002   0.00000  -0.00007  -0.00007   2.07117
   R19        2.07179  -0.00009   0.00000  -0.00026  -0.00026   2.07153
   R20        2.07613  -0.00002   0.00000  -0.00004  -0.00004   2.07608
    A1        2.14861  -0.00019   0.00000  -0.00143  -0.00133   2.14728
    A2        2.05295   0.00044   0.00000   0.00341   0.00300   2.05595
    A3        2.08151  -0.00025   0.00000  -0.00166  -0.00157   2.07995
    A4        2.10956  -0.00013   0.00000   0.00055   0.00027   2.10983
    A5        2.08992   0.00032   0.00000   0.00127   0.00139   2.09130
    A6        2.08366  -0.00018   0.00000  -0.00173  -0.00161   2.08205
    A7        2.12440  -0.00165   0.00000  -0.00752  -0.00765   2.11675
    A8        2.08437   0.00071   0.00000   0.00313   0.00315   2.08752
    A9        2.07435   0.00095   0.00000   0.00454   0.00457   2.07892
   A10        2.04213   0.00333   0.00000   0.01697   0.01492   2.05705
   A11        2.07908  -0.00041   0.00000   0.00476   0.00265   2.08172
   A12        2.14772  -0.00229   0.00000  -0.00273  -0.00489   2.14284
   A13        2.08693   0.00044   0.00000   0.00165   0.00167   2.08860
   A14        2.11548  -0.00133   0.00000  -0.00611  -0.00617   2.10931
   A15        2.08073   0.00089   0.00000   0.00445   0.00448   2.08521
   A16        2.19834  -0.00057   0.00000   0.00556   0.00068   2.19902
   A17        2.00738  -0.00143   0.00000   0.00402  -0.00095   2.00643
   A18        2.04480   0.00364   0.00000   0.03413   0.02935   2.07415
   A19        2.14427  -0.00060   0.00000  -0.00362  -0.00398   2.14030
   A20        2.11645  -0.00030   0.00000  -0.00184  -0.00220   2.11425
   A21        2.02246   0.00090   0.00000   0.00546   0.00510   2.02756
   A22        1.99702   0.00008   0.00000   0.00040   0.00040   1.99742
   A23        2.20989  -0.00012   0.00000  -0.00052  -0.00052   2.20937
   A24        2.07627   0.00003   0.00000   0.00012   0.00012   2.07639
   A25        2.14082  -0.00002   0.00000  -0.00011  -0.00011   2.14071
   A26        2.11586  -0.00003   0.00000  -0.00020  -0.00020   2.11566
   A27        2.02650   0.00005   0.00000   0.00031   0.00031   2.02681
   A28        2.11871  -0.00047   0.00000  -0.00099  -0.00124   2.11747
   A29        2.07691   0.00044   0.00000   0.00176   0.00185   2.07875
   A30        2.08751   0.00004   0.00000  -0.00064  -0.00055   2.08696
    D1       -3.14016  -0.00019   0.00000  -0.00984  -0.00988   3.13315
    D2       -0.00950   0.00010   0.00000  -0.00041  -0.00046  -0.00996
    D3       -0.01505   0.00036   0.00000   0.01298   0.01286  -0.00219
    D4        3.11561   0.00065   0.00000   0.02240   0.02228   3.13789
    D5        3.13321   0.00025   0.00000   0.00849   0.00842  -3.14155
    D6       -0.00838   0.00024   0.00000   0.00799   0.00792  -0.00046
    D7        0.00836  -0.00032   0.00000  -0.01473  -0.01466  -0.00630
    D8       -3.13323  -0.00033   0.00000  -0.01523  -0.01516   3.13480
    D9        0.01433  -0.00044   0.00000  -0.01717  -0.01712  -0.00280
   D10       -3.11500  -0.00083   0.00000  -0.02905  -0.02889   3.13930
   D11        3.14009   0.00009   0.00000   0.00474   0.00471  -3.13839
   D12        0.01076  -0.00030   0.00000  -0.00714  -0.00705   0.00371
   D13       -0.03487   0.00123   0.00000   0.04010   0.03993   0.00507
   D14        3.11908   0.00078   0.00000   0.02589   0.02586  -3.13824
   D15        3.11762   0.00094   0.00000   0.03070   0.03054  -3.13502
   D16       -0.01162   0.00050   0.00000   0.01648   0.01647   0.00485
   D17        0.08255  -0.00244   0.00000  -0.08495  -0.08541  -0.00286
   D18        3.04915   0.00118   0.00000   0.03035   0.03102   3.08016
   D19       -3.07133  -0.00200   0.00000  -0.07083  -0.07142   3.14044
   D20       -0.10474   0.00162   0.00000   0.04447   0.04502  -0.05972
   D21        3.06959   0.00232   0.00000   0.08209   0.08257  -3.13103
   D22       -0.08291   0.00234   0.00000   0.08032   0.08078  -0.00212
   D23        0.11048  -0.00169   0.00000  -0.03906  -0.03915   0.07133
   D24       -3.04202  -0.00167   0.00000  -0.04084  -0.04093  -3.08295
   D25       -2.61800  -0.00660   0.00000   0.00000   0.00001  -2.61799
   D26        0.24238   0.00083   0.00000   0.18950   0.18871   0.43109
   D27        0.33744  -0.00215   0.00000   0.12478   0.12457   0.46202
   D28       -3.08536   0.00529   0.00000   0.31428   0.31328  -2.77208
   D29        0.03629  -0.00107   0.00000  -0.03157  -0.03130   0.00500
   D30       -3.11763  -0.00068   0.00000  -0.01960  -0.01946  -3.13710
   D31       -3.11617  -0.00106   0.00000  -0.03336  -0.03309   3.13393
   D32        0.01309  -0.00066   0.00000  -0.02139  -0.02126  -0.00817
   D33       -0.14361   0.00224   0.00000   0.05836   0.05942  -0.08420
   D34        2.99798   0.00393   0.00000   0.11008   0.11112   3.10910
   D35       -2.99865  -0.00460   0.00000  -0.13035  -0.13139  -3.13004
   D36        0.14295  -0.00290   0.00000  -0.07863  -0.07969   0.06326
   D37        0.00000  -0.00003   0.00000  -0.00075  -0.00075  -0.00075
   D38        3.14159  -0.00002   0.00000  -0.00060  -0.00060   3.14100
   D39        3.14159  -0.00004   0.00000  -0.00126  -0.00126   3.14033
   D40       -0.00000  -0.00003   0.00000  -0.00111  -0.00111  -0.00111
         Item               Value     Threshold  Converged?
 Maximum Force            0.007275     0.000450     NO 
 RMS     Force            0.001403     0.000300     NO 
 Maximum Displacement     0.382131     0.001800     NO 
 RMS     Displacement     0.063074     0.001200     NO 
 Predicted change in Energy=-2.819513D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:30:58 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.274588   -1.404975    0.034838
      2          6           0       -1.056633   -0.908011   -0.015425
      3          6           0       -1.314088    0.468169    0.054839
      4          6           0       -0.256503    1.412488    0.172263
      5          6           0        1.074414    0.916535    0.219977
      6          1           0       -1.896984   -1.607264   -0.111893
      7          1           0       -2.351368    0.829045    0.017240
      8          1           0        1.912907    1.618671    0.320427
      9          6           0       -0.576692    2.875289    0.163875
     10          6           0        0.222519    3.856351   -0.289642
     11          1           0        1.245476    3.672030   -0.637397
     12          1           0       -1.598025    3.129261    0.487758
     13          1           0       -0.105628    4.902462   -0.285310
     14          6           0        0.603787   -2.864544   -0.025612
     15          1           0        1.679470   -3.091194    0.024578
     16          6           0       -0.271110   -3.879462   -0.131296
     17          1           0       -1.354607   -3.723092   -0.184574
     18          1           0        0.068749   -4.920972   -0.168940
     19          6           0        1.331432   -0.460098    0.155667
     20          1           0        2.368295   -0.820691    0.198629
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421846   0.000000
     3  C    2.456208   1.401818   0.000000
     4  C    2.870372   2.461737   1.422677   0.000000
     5  C    2.462399   2.815270   2.435825   1.421121   0.000000
     6  H    2.185904   1.097475   2.162173   3.448307   3.912660
     7  H    3.447724   2.166742   1.098907   2.180114   3.432891
     8  H    3.450809   3.913449   3.436232   2.184217   1.098251
     9  C    4.366003   3.817833   2.519894   1.497458   2.562423
    10  C    5.271580   4.940706   3.736255   2.532842   3.102895
    11  H    5.212533   5.163655   4.158760   2.831435   2.890866
    12  H    4.926572   4.104372   2.710987   2.201484   3.479913
    13  H    6.326991   5.893967   4.608581   3.523075   4.187532
    14  C    1.497454   2.566148   3.845997   4.367179   3.818162
    15  H    2.194797   3.500592   4.650954   4.904380   4.057852
    16  C    2.539384   3.075709   4.474857   5.300668   4.993537
    17  H    2.841844   2.835856   4.198289   5.263776   5.252613
    18  H    3.527907   4.170600   5.568227   6.350977   5.936253
    19  C    1.422784   2.435725   2.805463   2.455278   1.401896
    20  H    2.179869   3.432722   3.904072   3.446353   2.166227
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481681   0.000000
     8  H    5.010871   4.347353   0.000000
     9  C    4.681079   2.712580   2.793153   0.000000
    10  C    5.863018   3.985430   2.869985   1.344210   0.000000
    11  H    6.166211   4.631242   2.362028   2.144092   1.096061
    12  H    4.783683   2.465746   3.825772   1.101146   2.108884
    13  H    6.753929   4.661288   3.901883   2.129107   1.096378
    14  C    2.800367   4.730473   4.683242   5.863030   6.736877
    15  H    3.874493   5.622809   4.724917   6.380328   7.105619
    16  C    2.794052   5.149716   5.933249   6.768099   7.753164
    17  H    2.185448   4.664356   6.282205   6.653209   7.742501
    18  H    3.853313   6.241340   6.812292   7.830009   8.779500
    19  C    3.436605   3.904366   2.164841   3.842631   4.478808
    20  H    4.348302   5.002975   2.484491   4.725931   5.168896
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105813   0.000000
    13  H    1.861024   2.443178   0.000000
    14  C    6.596427   6.406030   7.803659   0.000000
    15  H    6.809387   7.046316   8.196410   1.100447   0.000000
    16  C    7.718886   7.160036   8.784832   1.344125   2.109603
    17  H    7.851962   6.889559   8.716092   2.144219   3.106229
    18  H    8.685840   8.247159   9.825670   2.129719   2.445395
    19  C    4.208423   4.644944   5.569259   2.518669   2.657250
    20  H    4.705763   5.605124   6.253716   2.709449   2.379067
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096017   0.000000
    18  H    1.096205   1.860404   0.000000
    19  C    3.787154   4.240011   4.647487   0.000000
    20  H    4.053565   4.736114   4.715434   1.098616   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        1.411797    0.239358    0.011066
      2          6           0        0.883762   -1.080555   -0.014598
      3          6           0       -0.498362   -1.304120    0.054999
      4          6           0       -1.417905   -0.222478    0.147207
      5          6           0       -0.890880    1.097103    0.170326
      6          1           0        1.563355   -1.938884   -0.091245
      7          1           0       -0.883461   -2.333177    0.036678
      8          1           0       -1.573413    1.953724    0.250979
      9          6           0       -2.887810   -0.508296    0.139061
     10          6           0       -3.848040    0.304460   -0.334527
     11          1           0       -3.638337    1.315591   -0.701938
     12          1           0       -3.167016   -1.516645    0.482278
     13          1           0       -4.901608    0.001150   -0.328036
     14          6           0        2.878941    0.532870   -0.049805
     15          1           0        3.130711    1.603721   -0.020233
     16          6           0        3.873328   -0.367595   -0.133640
     17          1           0        3.691645   -1.447969   -0.165846
     18          1           0        4.922699   -0.053140   -0.173690
     19          6           0        0.491665    1.320341    0.106692
     20          1           0        0.876451    2.349096    0.130382
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5390997           0.6867586           0.6016013
 Leave Link  202 at Wed Apr  4 10:30:59 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.9963287573 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=      5 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 Wed Apr  4 10:30:59 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:30:59 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:30:59 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999999    0.001546   -0.000012    0.000180 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.204290620186    
 Leave Link  401 at Wed Apr  4 10:30:59 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.296751508352    
 DIIS: error= 6.60D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.296751508352     IErMin= 1 ErrMin= 6.60D-03
 ErrMax= 6.60D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 2.48D-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=     0.506 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= -382.306632548362     Delta-E=       -0.009881040010 Rises=F Damp=F
 DIIS: error= 1.00D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306632548362     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=-9.88D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306811213959     Delta-E=       -0.000178665598 Rises=F Damp=F
 DIIS: error= 3.00D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306811213959     IErMin= 3 ErrMin= 3.00D-04
 ErrMax= 3.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-06 BMatP= 4.34D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03
 Coeff-Com: -0.637D-01 0.521D+00 0.543D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.635D-01 0.519D+00 0.544D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=8.15D-05 MaxDP=2.47D-03 DE=-1.79D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306817682542     Delta-E=       -0.000006468583 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306817682542     IErMin= 4 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 7.10D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com: -0.345D-02 0.150D-01 0.350D+00 0.638D+00
 Coeff-En:   0.000D+00 0.000D+00 0.260D+00 0.740D+00
 Coeff:     -0.344D-02 0.150D-01 0.350D+00 0.638D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.12D-05 MaxDP=9.14D-04 DE=-6.47D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.306820266343     Delta-E=       -0.000002583801 Rises=F Damp=F
 DIIS: error= 5.07D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306820266343     IErMin= 5 ErrMin= 5.07D-05
 ErrMax= 5.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 2.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-03-0.559D-02 0.172D+00 0.339D+00 0.495D+00
 Coeff:     -0.176D-03-0.559D-02 0.172D+00 0.339D+00 0.495D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=7.18D-06 MaxDP=1.77D-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= -382.306823017655     Delta-E=       -0.000002751311 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306823017655     IErMin= 1 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 5.26D-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=7.18D-06 MaxDP=1.77D-04 DE=-2.75D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306823004459     Delta-E=        0.000000013195 Rises=F Damp=F
 DIIS: error= 2.77D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306823017655     IErMin= 1 ErrMin= 1.67D-05
 ErrMax= 2.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 5.26D-09
 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=     0.194 Goal=   None    Shift=    0.000
 RMSDP=2.80D-06 MaxDP=5.50D-05 DE= 1.32D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306823025298     Delta-E=       -0.000000020838 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306823025298     IErMin= 3 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 5.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D+00 0.180D+00 0.532D+00
 Coeff:      0.288D+00 0.180D+00 0.532D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=7.42D-06 DE=-2.08D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306823025415     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 8.01D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306823025415     IErMin= 4 ErrMin= 8.01D-07
 ErrMax= 8.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 1.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.596D-02 0.271D-02 0.318D+00 0.686D+00
 Coeff:     -0.596D-02 0.271D-02 0.318D+00 0.686D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=2.84D-06 DE=-1.18D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306823025442     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306823025442     IErMin= 5 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-13 BMatP= 2.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-01-0.430D-02 0.128D+00 0.315D+00 0.572D+00
 Coeff:     -0.118D-01-0.430D-02 0.128D+00 0.315D+00 0.572D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=2.61D-08 MaxDP=5.20D-07 DE=-2.61D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306823025442     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 5.00D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306823025442     IErMin= 6 ErrMin= 5.00D-08
 ErrMax= 5.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 8.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.561D-02-0.282D-02 0.190D-01 0.636D-01 0.308D+00 0.617D+00
 Coeff:     -0.561D-02-0.282D-02 0.190D-01 0.636D-01 0.308D+00 0.617D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=9.67D-09 MaxDP=2.19D-07 DE=-6.82D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306823025     A.U. after   11 cycles
            NFock= 11  Conv=0.97D-08     -V/T= 2.0172
 KE= 3.758486439784D+02 PE=-1.776622936024D+03 EE= 5.724711402626D+02
 Leave Link  502 at Wed Apr  4 10:31:05 2018, MaxMem=    52428800 cpu:              22.4 elap:               5.6
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:31:05 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:31:05 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:31:07 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.08316945D-02-2.07223829D-03-7.87283207D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000134534    0.000671402    0.000233051
      2        6           0.000536690   -0.000364599    0.000301233
      3        6          -0.000069189    0.000744188    0.002390671
      4        6           0.001381221   -0.002511823   -0.003276422
      5        6          -0.000493089    0.001772874    0.000149823
      6        1           0.000030694   -0.000228300    0.000125069
      7        1           0.000244329    0.000003434   -0.000266380
      8        1          -0.000349125    0.000285266   -0.000358961
      9        6          -0.002231793    0.002352408   -0.002727374
     10        6           0.001657337   -0.000032923    0.005750315
     11        1          -0.000260902   -0.000776641   -0.001405093
     12        1           0.000056879   -0.000340261   -0.000263989
     13        1          -0.000128004    0.000020952   -0.000665839
     14        6           0.000064463   -0.000007125   -0.000224515
     15        1          -0.000010156    0.000003167   -0.000035197
     16        6          -0.000073234   -0.000131955   -0.000005023
     17        1           0.000025508   -0.000012953   -0.000032736
     18        1          -0.000010355   -0.000018822    0.000030417
     19        6          -0.000458580   -0.001239653    0.000099720
     20        1          -0.000047226   -0.000188634    0.000181229
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005750315 RMS     0.001219100
 Leave Link  716 at Wed Apr  4 10:31:07 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.002734354 RMS     0.000664502
 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 = .51000D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -2.27D-03 DEPred=-2.82D-03 R= 8.04D-01
 TightC=F SS=  1.41D+00  RLast= 4.81D-01 DXNew= 5.0454D-01 1.4425D+00
 Trust test= 8.04D-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   0.02013   0.02826   0.02826   0.02827
     Eigenvalues ---    0.03234   0.15781   0.15995   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16063   0.21891   0.22000   0.22007   0.22895
     Eigenvalues ---    0.23860   0.24956   0.25000   0.32629   0.32682
     Eigenvalues ---    0.33638   0.33640   0.33830   0.33832   0.33946
     Eigenvalues ---    0.33949   0.34102   0.34103   0.34129   0.34145
     Eigenvalues ---    0.39053   0.39744   0.42100   0.42331   0.43761
     Eigenvalues ---    0.45316   0.55628   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=-2.74554253D-04 EMin= 7.97633378D-03
 Quartic linear search produced a step of  0.01033.
 Iteration  1 RMS(Cart)=  0.01590174 RMS(Int)=  0.00039972
 Iteration  2 RMS(Cart)=  0.00044069 RMS(Int)=  0.00010475
 Iteration  3 RMS(Cart)=  0.00000030 RMS(Int)=  0.00010475
 Iteration  1 RMS(Cart)=  0.00000568 RMS(Int)=  0.00000278
 Iteration  2 RMS(Cart)=  0.00000312 RMS(Int)=  0.00000311
 Iteration  3 RMS(Cart)=  0.00000172 RMS(Int)=  0.00000351
 Iteration  4 RMS(Cart)=  0.00000094 RMS(Int)=  0.00000378
 ITry= 1 IFail=0 DXMaxC= 7.73D-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        2.68690  -0.00038   0.00004  -0.00070  -0.00068   2.68623
    R2        2.82978   0.00017  -0.00001   0.00051   0.00050   2.83028
    R3        2.68867  -0.00067   0.00003  -0.00145  -0.00143   2.68724
    R4        2.64905   0.00053  -0.00001   0.00113   0.00112   2.65017
    R5        2.07393   0.00011  -0.00001   0.00029   0.00028   2.07420
    R6        2.68847  -0.00063  -0.00004  -0.00169  -0.00172   2.68675
    R7        2.07663  -0.00022   0.00000  -0.00064  -0.00064   2.07599
    R8        2.68553  -0.00116  -0.00003  -0.00291  -0.00293   2.68260
    R9        2.82978   0.00139  -0.00000   0.00426   0.00426   2.83404
   R10        2.07539  -0.00012   0.00001  -0.00030  -0.00029   2.07511
   R11        2.64920   0.00096  -0.00001   0.00210   0.00209   2.65129
   R12        2.54019  -0.00106  -0.00013  -0.00250  -0.00264   2.53755
   R13        2.08086  -0.00021   0.00001  -0.00059  -0.00059   2.08028
   R14        2.07126   0.00033  -0.00005   0.00075   0.00070   2.07196
   R15        2.07186   0.00006  -0.00001   0.00012   0.00011   2.07196
   R16        2.07954  -0.00001  -0.00000  -0.00004  -0.00004   2.07950
   R17        2.54003   0.00016  -0.00001   0.00025   0.00024   2.54026
   R18        2.07117  -0.00003  -0.00000  -0.00008  -0.00008   2.07109
   R19        2.07153   0.00001  -0.00000   0.00003   0.00003   2.07155
   R20        2.07608   0.00002  -0.00000   0.00007   0.00007   2.07615
    A1        2.14728  -0.00002  -0.00001  -0.00019  -0.00020   2.14708
    A2        2.05595   0.00003   0.00003   0.00037   0.00038   2.05632
    A3        2.07995  -0.00001  -0.00002  -0.00015  -0.00016   2.07978
    A4        2.10983   0.00003   0.00000   0.00021   0.00021   2.11005
    A5        2.09130  -0.00022   0.00001  -0.00130  -0.00129   2.09002
    A6        2.08205   0.00019  -0.00002   0.00109   0.00107   2.08312
    A7        2.11675  -0.00027  -0.00008  -0.00159  -0.00165   2.11510
    A8        2.08752   0.00020   0.00003   0.00117   0.00119   2.08871
    A9        2.07892   0.00007   0.00005   0.00042   0.00046   2.07937
   A10        2.05705   0.00046   0.00015   0.00239   0.00247   2.05952
   A11        2.08172   0.00130   0.00003   0.00565   0.00555   2.08727
   A12        2.14284  -0.00170  -0.00005  -0.00680  -0.00699   2.13585
   A13        2.08860  -0.00037   0.00002  -0.00241  -0.00241   2.08619
   A14        2.10931  -0.00017  -0.00006  -0.00106  -0.00110   2.10821
   A15        2.08521   0.00054   0.00005   0.00345   0.00348   2.08869
   A16        2.19902  -0.00172   0.00001  -0.00814  -0.00820   2.19083
   A17        2.00643   0.00058  -0.00001   0.00207   0.00199   2.00842
   A18        2.07415   0.00124   0.00030   0.00673   0.00697   2.08112
   A19        2.14030  -0.00078  -0.00004  -0.00437  -0.00496   2.13534
   A20        2.11425   0.00059  -0.00002   0.00438   0.00381   2.11806
   A21        2.02756   0.00027   0.00005   0.00266   0.00217   2.02973
   A22        1.99742  -0.00005   0.00000  -0.00021  -0.00021   1.99722
   A23        2.20937   0.00010  -0.00001   0.00045   0.00044   2.20982
   A24        2.07639  -0.00005   0.00000  -0.00024  -0.00024   2.07615
   A25        2.14071   0.00001  -0.00000   0.00004   0.00003   2.14075
   A26        2.11566   0.00001  -0.00000   0.00006   0.00006   2.11571
   A27        2.02681  -0.00002   0.00000  -0.00009  -0.00009   2.02672
   A28        2.11747  -0.00007  -0.00001  -0.00031  -0.00033   2.11715
   A29        2.07875  -0.00015   0.00002  -0.00096  -0.00094   2.07781
   A30        2.08696   0.00022  -0.00001   0.00127   0.00127   2.08823
    D1        3.13315   0.00012  -0.00010   0.00709   0.00698   3.14013
    D2       -0.00996   0.00015  -0.00000   0.00653   0.00654  -0.00342
    D3       -0.00219   0.00013   0.00013   0.00284   0.00297   0.00078
    D4        3.13789   0.00015   0.00023   0.00228   0.00253   3.14042
    D5       -3.14155  -0.00000   0.00009  -0.00245  -0.00237   3.13927
    D6       -0.00046   0.00000   0.00008  -0.00239  -0.00231  -0.00276
    D7       -0.00630  -0.00000  -0.00015   0.00185   0.00170  -0.00460
    D8        3.13480  -0.00000  -0.00016   0.00191   0.00176   3.13656
    D9       -0.00280  -0.00011  -0.00018  -0.00271  -0.00290  -0.00570
   D10        3.13930  -0.00019  -0.00030  -0.00379  -0.00409   3.13521
   D11       -3.13839  -0.00011   0.00005  -0.00679  -0.00675   3.13805
   D12        0.00371  -0.00018  -0.00007  -0.00787  -0.00794  -0.00423
   D13        0.00507   0.00005   0.00041  -0.00364  -0.00320   0.00186
   D14       -3.13824   0.00006   0.00027  -0.00044  -0.00014  -3.13838
   D15       -3.13502   0.00003   0.00032  -0.00308  -0.00276  -3.13779
   D16        0.00485   0.00003   0.00017   0.00012   0.00031   0.00516
   D17       -0.00286  -0.00024  -0.00088   0.00407   0.00317   0.00030
   D18        3.08016   0.00086   0.00032   0.02681   0.02724   3.10740
   D19        3.14044  -0.00025  -0.00074   0.00089   0.00011   3.14055
   D20       -0.05972   0.00085   0.00046   0.02363   0.02419  -0.03553
   D21       -3.13103   0.00026   0.00085  -0.00150  -0.00067  -3.13169
   D22       -0.00212   0.00026   0.00083  -0.00391  -0.00307  -0.00519
   D23        0.07133  -0.00099  -0.00040  -0.02556  -0.02591   0.04541
   D24       -3.08295  -0.00099  -0.00042  -0.02797  -0.02832  -3.11127
   D25       -2.61799  -0.00273   0.00000   0.00000   0.00000  -2.61799
   D26        0.43109  -0.00129   0.00195   0.00894   0.01087   0.44197
   D27        0.46202  -0.00149   0.00129   0.02426   0.02552   0.48754
   D28       -2.77208  -0.00005   0.00323   0.03320   0.03640  -2.73568
   D29        0.00500  -0.00009  -0.00032   0.00335   0.00304   0.00804
   D30       -3.13710  -0.00001  -0.00020   0.00443   0.00423  -3.13286
   D31        3.13393  -0.00009  -0.00034   0.00091   0.00059   3.13452
   D32       -0.00817  -0.00001  -0.00022   0.00199   0.00178  -0.00639
   D33       -0.08420   0.00204   0.00061   0.04912   0.04976  -0.03444
   D34        3.10910   0.00015   0.00115  -0.01513  -0.01395   3.09515
   D35       -3.13004   0.00058  -0.00136   0.04014   0.03875  -3.09129
   D36        0.06326  -0.00131  -0.00082  -0.02412  -0.02496   0.03830
   D37       -0.00075   0.00003  -0.00001   0.00095   0.00094   0.00020
   D38        3.14100   0.00003  -0.00001   0.00093   0.00092  -3.14126
   D39        3.14033   0.00003  -0.00001   0.00102   0.00100   3.14134
   D40       -0.00111   0.00003  -0.00001   0.00100   0.00099  -0.00013
         Item               Value     Threshold  Converged?
 Maximum Force            0.001749     0.000450     NO 
 RMS     Force            0.000510     0.000300     NO 
 Maximum Displacement     0.077310     0.001800     NO 
 RMS     Displacement     0.015913     0.001200     NO 
 Predicted change in Energy=-1.394156D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:31:07 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.273560   -1.403744    0.037078
      2          6           0       -1.057670   -0.908634   -0.020586
      3          6           0       -1.317158    0.468235    0.039879
      4          6           0       -0.260468    1.412067    0.158248
      5          6           0        1.069859    0.919748    0.213350
      6          1           0       -1.896175   -1.610533   -0.115550
      7          1           0       -2.354009    0.828682   -0.003365
      8          1           0        1.904608    1.626047    0.314153
      9          6           0       -0.575507    2.878213    0.175489
     10          6           0        0.228778    3.854453   -0.275325
     11          1           0        1.228151    3.651914   -0.678308
     12          1           0       -1.587534    3.133841    0.525193
     13          1           0       -0.088843    4.903855   -0.268905
     14          6           0        0.604755   -2.863207   -0.021566
     15          1           0        1.680564   -3.088320    0.032253
     16          6           0       -0.268207   -3.879703   -0.129644
     17          1           0       -1.351684   -3.725128   -0.187486
     18          1           0        0.073371   -4.920753   -0.164750
     19          6           0        1.328611   -0.458106    0.158698
     20          1           0        2.364998   -0.818927    0.211143
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421489   0.000000
     3  C    2.456562   1.402412   0.000000
     4  C    2.868564   2.460319   1.421768   0.000000
     5  C    2.462474   2.814976   2.435531   1.419573   0.000000
     6  H    2.184904   1.097621   2.163491   3.447697   3.912526
     7  H    3.448113   2.167732   1.098569   2.179305   3.431929
     8  H    3.452060   3.913022   3.434462   2.181203   1.098100
     9  C    4.367520   3.822452   2.525160   1.499710   2.558173
    10  C    5.267660   4.940328   3.735739   2.528359   3.091718
    11  H    5.194487   5.143556   4.138865   2.816509   2.878340
    12  H    4.928652   4.113422   2.722883   2.204599   3.472923
    13  H    6.325407   5.897908   4.612899   3.522002   4.177113
    14  C    1.497718   2.565932   3.846560   4.365651   3.818672
    15  H    2.194875   3.500249   4.651395   4.902750   4.058369
    16  C    2.540015   3.076100   4.475890   5.299601   4.994276
    17  H    2.842652   2.836712   4.199664   5.263180   5.253515
    18  H    3.528479   4.170987   5.569258   6.349834   5.936952
    19  C    1.422025   2.435047   2.805766   2.454124   1.403004
    20  H    2.178629   3.431676   3.904406   3.445752   2.168036
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484345   0.000000
     8  H    5.010593   4.344240   0.000000
     9  C    4.688039   2.719492   2.781747   0.000000
    10  C    5.865750   3.987486   2.849857   1.342815   0.000000
    11  H    6.145848   4.610646   2.355145   2.140272   1.096433
    12  H    4.797384   2.486084   3.809598   1.100835   2.111658
    13  H    6.762191   4.669960   3.880442   2.130154   1.096434
    14  C    2.798691   4.731243   4.685694   5.864789   6.732957
    15  H    3.872823   5.623340   4.728099   6.380430   7.099605
    16  C    2.792778   5.151253   5.935601   6.771777   7.751476
    17  H    2.184756   4.666449   6.284119   6.658702   7.743102
    18  H    3.852154   6.242934   6.814937   7.833306   8.777279
    19  C    3.435483   3.904329   2.167863   3.841480   4.471709
    20  H    4.346374   5.002965   2.490074   4.724054   5.161450
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105623   0.000000
    13  H    1.862643   2.451453   0.000000
    14  C    6.577745   6.408561   7.801891   0.000000
    15  H    6.792667   7.045476   8.191237   1.100426   0.000000
    16  C    7.698400   7.166535   8.786493   1.344249   2.109551
    17  H    7.830530   6.899927   8.721282   2.144316   3.106178
    18  H    8.665326   8.252946   9.826499   2.129875   2.445341
    19  C    4.195585   4.641154   5.562612   2.518129   2.656668
    20  H    4.698080   5.598706   6.245159   2.707710   2.377098
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095975   0.000000
    18  H    1.096218   1.860328   0.000000
    19  C    3.786858   4.239960   4.647092   0.000000
    20  H    4.051944   4.734833   4.713579   1.098654   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.72D-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        1.411021    0.239109    0.013961
      2          6           0        0.885183   -1.081182   -0.016988
      3          6           0       -0.497624   -1.307164    0.042473
      4          6           0       -1.417002   -0.226449    0.133152
      5          6           0       -0.893964    1.092950    0.161547
      6          1           0        1.567694   -1.937680   -0.090207
      7          1           0       -0.882019   -2.336045    0.020157
      8          1           0       -1.580987    1.945923    0.240664
      9          6           0       -2.890172   -0.506823    0.150182
     10          6           0       -3.845386    0.309870   -0.322819
     11          1           0       -3.617800    1.295166   -0.746563
     12          1           0       -3.170897   -1.504703    0.520681
     13          1           0       -4.901944    0.016977   -0.314535
     14          6           0        2.878066    0.534877   -0.044847
     15          1           0        3.128029    1.606078   -0.013465
     16          6           0        3.874337   -0.363669   -0.128902
     17          1           0        3.694730   -1.444264   -0.163797
     18          1           0        4.923229   -0.047267   -0.166430
     19          6           0        0.489785    1.318300    0.107918
     20          1           0        0.874503    2.346910    0.139444
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5486149           0.6869431           0.6017966
 Leave Link  202 at Wed Apr  4 10:31:07 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0836603207 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=      5 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 Wed Apr  4 10:31:07 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:31:07 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:31:07 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000159    0.000074   -0.000109 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.204386746258    
 Leave Link  401 at Wed Apr  4 10:31:08 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.306379525484    
 DIIS: error= 1.37D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306379525484     IErMin= 1 ErrMin= 1.37D-03
 ErrMax= 1.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 1.46D-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=6.40D-04 MaxDP=1.20D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306924716377     Delta-E=       -0.000545190893 Rises=F Damp=F
 DIIS: error= 2.04D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306924716377     IErMin= 2 ErrMin= 2.04D-04
 ErrMax= 2.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 1.46D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-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=9.31D-05 MaxDP=1.68D-03 DE=-5.45D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306933636512     Delta-E=       -0.000008920135 Rises=F Damp=F
 DIIS: error= 7.30D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306933636512     IErMin= 3 ErrMin= 7.30D-05
 ErrMax= 7.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 2.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.622D-01 0.538D+00 0.524D+00
 Coeff:     -0.622D-01 0.538D+00 0.524D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.15D-05 MaxDP=4.71D-04 DE=-8.92D-06 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306934251259     Delta-E=       -0.000000614747 Rises=F Damp=F
 DIIS: error= 3.07D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306934251259     IErMin= 4 ErrMin= 3.07D-05
 ErrMax= 3.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 5.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.510D-02 0.335D-01 0.256D+00 0.716D+00
 Coeff:     -0.510D-02 0.335D-01 0.256D+00 0.716D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=6.81D-06 MaxDP=1.04D-04 DE=-6.15D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -382.306938219335     Delta-E=       -0.000003968075 Rises=F Damp=F
 DIIS: error= 7.36D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306938219335     IErMin= 1 ErrMin= 7.36D-06
 ErrMax= 7.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-09 BMatP= 5.52D-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=6.81D-06 MaxDP=1.04D-04 DE=-3.97D-06 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306938207736     Delta-E=        0.000000011599 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306938219335     IErMin= 1 ErrMin= 7.36D-06
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 5.52D-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=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.76D-06 MaxDP=5.23D-05 DE= 1.16D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306938227034     Delta-E=       -0.000000019299 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306938227034     IErMin= 3 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 5.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D+00 0.195D+00 0.519D+00
 Coeff:      0.286D+00 0.195D+00 0.519D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.29D-07 MaxDP=6.22D-06 DE=-1.93D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306938227270     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 3.49D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306938227270     IErMin= 4 ErrMin= 3.49D-07
 ErrMax= 3.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.689D-01 0.514D-01 0.228D+00 0.652D+00
 Coeff:      0.689D-01 0.514D-01 0.228D+00 0.652D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=2.04D-06 DE=-2.36D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306938227278     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 1.91D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306938227278     IErMin= 5 ErrMin= 1.91D-07
 ErrMax= 1.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 1.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.554D-02-0.118D-02 0.462D-01 0.372D+00 0.589D+00
 Coeff:     -0.554D-02-0.118D-02 0.462D-01 0.372D+00 0.589D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.30D-08 MaxDP=7.53D-07 DE=-7.73D-12 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306938227283     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 3.86D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306938227283     IErMin= 6 ErrMin= 3.86D-08
 ErrMax= 3.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 2.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.656D-02-0.335D-02 0.118D-01 0.154D+00 0.303D+00 0.541D+00
 Coeff:     -0.656D-02-0.335D-02 0.118D-01 0.154D+00 0.303D+00 0.541D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.88D-07 DE=-4.43D-12 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306938227278     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306938227283     IErMin= 7 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 1.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.284D-02-0.164D-02 0.124D-02 0.388D-01 0.923D-01 0.264D+00
 Coeff-Com:  0.608D+00
 Coeff:     -0.284D-02-0.164D-02 0.124D-02 0.388D-01 0.923D-01 0.264D+00
 Coeff:      0.608D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.67D-09 MaxDP=4.40D-08 DE= 4.21D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306938227     A.U. after   11 cycles
            NFock= 11  Conv=0.27D-08     -V/T= 2.0172
 KE= 3.758514347044D+02 PE=-1.776802720846D+03 EE= 5.725606875936D+02
 Leave Link  502 at Wed Apr  4 10:31:14 2018, MaxMem=    52428800 cpu:              24.0 elap:               6.1
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:31:14 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:31:14 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:31:16 2018, MaxMem=    52428800 cpu:               6.7 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.64258620D-02-4.87482279D-03-1.30061290D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000105926    0.000284540    0.000023926
      2        6          -0.000046265    0.000064372   -0.000207325
      3        6          -0.000086542   -0.000106090    0.002484234
      4        6           0.000629614   -0.000560925   -0.001774430
      5        6           0.000207519    0.000201329    0.000119202
      6        1           0.000008077   -0.000017506    0.000015114
      7        1          -0.000034328   -0.000025343   -0.000100189
      8        1          -0.000052812   -0.000027374   -0.000098828
      9        6          -0.002177196   -0.000016866   -0.002424361
     10        6           0.000918526    0.000481316    0.001225042
     11        1           0.000139129   -0.000056140    0.000390356
     12        1           0.000050677   -0.000005014    0.000069197
     13        1           0.000310032    0.000062147    0.000389169
     14        6          -0.000091346   -0.000133047    0.000116197
     15        1           0.000010894    0.000002984    0.000014508
     16        6           0.000062194    0.000054347   -0.000001694
     17        1          -0.000012829   -0.000005948    0.000012481
     18        1           0.000004397    0.000005235   -0.000033065
     19        6           0.000047101   -0.000196465   -0.000207598
     20        1           0.000007230   -0.000005552   -0.000011936
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002484234 RMS     0.000633450
 Leave Link  716 at Wed Apr  4 10:31:16 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.002484045 RMS     0.000422135
 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 = .16169D-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= -1.15D-04 DEPred=-1.39D-04 R= 8.26D-01
 TightC=F SS=  1.41D+00  RLast= 1.02D-01 DXNew= 8.4853D-01 3.0513D-01
 Trust test= 8.26D-01 RLast= 1.02D-01 DXMaxT set to 5.05D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00798   0.01413   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 ---    0.04063   0.15428   0.15984   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16032   0.20705   0.22000   0.22006   0.22912
     Eigenvalues ---    0.23752   0.24505   0.25000   0.32306   0.32630
     Eigenvalues ---    0.33637   0.33638   0.33830   0.33835   0.33945
     Eigenvalues ---    0.33947   0.34102   0.34103   0.34129   0.34139
     Eigenvalues ---    0.39079   0.39759   0.42003   0.42383   0.43739
     Eigenvalues ---    0.45287   0.56042   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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-2.73372112D-05.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -1.15D-04 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.2771287210D-02 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 1.16D-02 Info=           0 Equed=N FErr=  1.06D-15 BErr=  4.53D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.86613    0.13387
 Iteration  1 RMS(Cart)=  0.00460131 RMS(Int)=  0.00002110
 Iteration  2 RMS(Cart)=  0.00002503 RMS(Int)=  0.00000650
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000650
 Iteration  1 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000016
 ITry= 1 IFail=0 DXMaxC= 2.27D-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        2.68623   0.00006   0.00009  -0.00006   0.00003   2.68625
    R2        2.83028   0.00006  -0.00007   0.00028   0.00021   2.83049
    R3        2.68724  -0.00013   0.00019  -0.00059  -0.00040   2.68684
    R4        2.65017  -0.00007  -0.00015   0.00010  -0.00005   2.65013
    R5        2.07420   0.00000  -0.00004   0.00007   0.00003   2.07424
    R6        2.68675  -0.00009   0.00023  -0.00053  -0.00030   2.68645
    R7        2.07599   0.00003   0.00009  -0.00007   0.00002   2.07601
    R8        2.68260   0.00015   0.00039  -0.00030   0.00009   2.68270
    R9        2.83404   0.00061  -0.00057   0.00254   0.00197   2.83601
   R10        2.07511  -0.00007   0.00004  -0.00023  -0.00020   2.07491
   R11        2.65129   0.00005  -0.00028   0.00055   0.00027   2.65156
   R12        2.53755   0.00050   0.00035   0.00022   0.00057   2.53813
   R13        2.08028  -0.00003   0.00008  -0.00019  -0.00012   2.08016
   R14        2.07196  -0.00001  -0.00009   0.00014   0.00005   2.07201
   R15        2.07196  -0.00003  -0.00001  -0.00005  -0.00006   2.07190
   R16        2.07950   0.00001   0.00001   0.00002   0.00002   2.07953
   R17        2.54026  -0.00007  -0.00003  -0.00006  -0.00009   2.54017
   R18        2.07109   0.00001   0.00001   0.00001   0.00002   2.07112
   R19        2.07155  -0.00000  -0.00000  -0.00000  -0.00000   2.07155
   R20        2.07615   0.00001  -0.00001   0.00004   0.00003   2.07618
    A1        2.14708  -0.00009   0.00003  -0.00033  -0.00030   2.14678
    A2        2.05632   0.00013  -0.00005   0.00048   0.00043   2.05675
    A3        2.07978  -0.00004   0.00002  -0.00015  -0.00013   2.07965
    A4        2.11005   0.00002  -0.00003   0.00009   0.00006   2.11011
    A5        2.09002  -0.00003   0.00017  -0.00041  -0.00023   2.08978
    A6        2.08312   0.00001  -0.00014   0.00032   0.00017   2.08330
    A7        2.11510  -0.00010   0.00022  -0.00064  -0.00043   2.11468
    A8        2.08871   0.00000  -0.00016   0.00017   0.00001   2.08872
    A9        2.07937   0.00009  -0.00006   0.00048   0.00042   2.07979
   A10        2.05952   0.00010  -0.00033   0.00075   0.00043   2.05995
   A11        2.08727   0.00039  -0.00074   0.00240   0.00166   2.08894
   A12        2.13585  -0.00047   0.00094  -0.00325  -0.00230   2.13355
   A13        2.08619   0.00000   0.00032  -0.00059  -0.00027   2.08592
   A14        2.10821  -0.00003   0.00015  -0.00020  -0.00006   2.10815
   A15        2.08869   0.00003  -0.00047   0.00083   0.00036   2.08905
   A16        2.19083  -0.00043   0.00110  -0.00349  -0.00239   2.18843
   A17        2.00842   0.00020  -0.00027   0.00142   0.00115   2.00957
   A18        2.08112   0.00033  -0.00093   0.00256   0.00162   2.08274
   A19        2.13534  -0.00023   0.00066  -0.00236  -0.00167   2.13367
   A20        2.11806   0.00026  -0.00051   0.00216   0.00168   2.11974
   A21        2.02973  -0.00002  -0.00029   0.00029   0.00003   2.02976
   A22        1.99722  -0.00002   0.00003  -0.00013  -0.00011   1.99711
   A23        2.20982   0.00003  -0.00006   0.00021   0.00015   2.20996
   A24        2.07615  -0.00001   0.00003  -0.00007  -0.00004   2.07611
   A25        2.14075   0.00001  -0.00000   0.00007   0.00007   2.14082
   A26        2.11571  -0.00001  -0.00001  -0.00004  -0.00005   2.11567
   A27        2.02672  -0.00000   0.00001  -0.00003  -0.00002   2.02670
   A28        2.11715  -0.00011   0.00004  -0.00048  -0.00043   2.11671
   A29        2.07781   0.00005   0.00013  -0.00002   0.00010   2.07792
   A30        2.08823   0.00006  -0.00017   0.00050   0.00033   2.08856
    D1        3.14013  -0.00007  -0.00093  -0.00122  -0.00215   3.13798
    D2       -0.00342   0.00002  -0.00087   0.00009  -0.00079  -0.00420
    D3        0.00078   0.00000  -0.00040  -0.00291  -0.00331  -0.00253
    D4        3.14042   0.00009  -0.00034  -0.00161  -0.00195   3.13847
    D5        3.13927   0.00004   0.00032  -0.00001   0.00031   3.13957
    D6       -0.00276   0.00006   0.00031   0.00097   0.00127  -0.00149
    D7       -0.00460  -0.00003  -0.00023   0.00171   0.00148  -0.00312
    D8        3.13656  -0.00001  -0.00024   0.00269   0.00245   3.13901
    D9       -0.00570   0.00001   0.00039   0.00303   0.00342  -0.00228
   D10        3.13521  -0.00008   0.00055   0.00187   0.00242   3.13763
   D11        3.13805   0.00007   0.00090   0.00140   0.00230   3.14035
   D12       -0.00423  -0.00001   0.00106   0.00024   0.00131  -0.00292
   D13        0.00186   0.00019   0.00043   0.00005   0.00047   0.00233
   D14       -3.13838   0.00006   0.00002  -0.00228  -0.00227  -3.14065
   D15       -3.13779   0.00010   0.00037  -0.00126  -0.00089  -3.13868
   D16        0.00516  -0.00003  -0.00004  -0.00358  -0.00363   0.00153
   D17        0.00030  -0.00037  -0.00042   0.00274   0.00232   0.00263
   D18        3.10740   0.00032  -0.00365  -0.00028  -0.00394   3.10346
   D19        3.14055  -0.00024  -0.00002   0.00505   0.00504  -3.13759
   D20       -0.03553   0.00045  -0.00324   0.00203  -0.00122  -0.03675
   D21       -3.13169   0.00025   0.00009  -0.00535  -0.00526  -3.13695
   D22       -0.00519   0.00038   0.00041  -0.00263  -0.00222  -0.00741
   D23        0.04541  -0.00048   0.00347  -0.00237   0.00109   0.04651
   D24       -3.11127  -0.00036   0.00379   0.00036   0.00413  -3.10714
   D25       -2.61799  -0.00248  -0.00000   0.00000  -0.00000  -2.61799
   D26        0.44197  -0.00104  -0.00146   0.00719   0.00574   0.44771
   D27        0.48754  -0.00175  -0.00342  -0.00307  -0.00648   0.48106
   D28       -2.73568  -0.00030  -0.00487   0.00413  -0.00074  -2.73643
   D29        0.00804  -0.00020  -0.00041  -0.00026  -0.00067   0.00737
   D30       -3.13286  -0.00012  -0.00057   0.00090   0.00034  -3.13253
   D31        3.13452  -0.00007  -0.00008   0.00245   0.00237   3.13689
   D32       -0.00639   0.00001  -0.00024   0.00362   0.00338  -0.00301
   D33       -0.03444   0.00039  -0.00666   0.00255  -0.00412  -0.03855
   D34        3.09515   0.00117   0.00187   0.01247   0.01433   3.10948
   D35       -3.09129  -0.00110  -0.00519  -0.00486  -0.01005  -3.10133
   D36        0.03830  -0.00032   0.00334   0.00506   0.00840   0.04670
   D37        0.00020  -0.00002  -0.00013  -0.00065  -0.00078  -0.00058
   D38       -3.14126  -0.00004  -0.00012  -0.00120  -0.00133   3.14059
   D39        3.14134  -0.00000  -0.00013   0.00036   0.00023   3.14157
   D40       -0.00013  -0.00002  -0.00013  -0.00019  -0.00032  -0.00045
         Item               Value     Threshold  Converged?
 Maximum Force            0.000610     0.000450     NO 
 RMS     Force            0.000162     0.000300     YES
 Maximum Displacement     0.022669     0.001800     NO 
 RMS     Displacement     0.004607     0.001200     NO 
 Predicted change in Energy=-1.368672D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:31:16 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.272992   -1.402863    0.037105
      2          6           0       -1.058844   -0.909396   -0.021015
      3          6           0       -1.320221    0.467037    0.040653
      4          6           0       -0.264566    1.411642    0.160156
      5          6           0        1.066643    0.921238    0.212255
      6          1           0       -1.896313   -1.612556   -0.116000
      7          1           0       -2.357395    0.826269   -0.005133
      8          1           0        1.900466    1.629056    0.308851
      9          6           0       -0.578328    2.879162    0.173831
     10          6           0        0.230629    3.851752   -0.277414
     11          1           0        1.231795    3.643469   -0.673024
     12          1           0       -1.588811    3.138069    0.525393
     13          1           0       -0.076847    4.904063   -0.263335
     14          6           0        0.605517   -2.862195   -0.020127
     15          1           0        1.681547   -3.086194    0.034180
     16          6           0       -0.266271   -3.879597   -0.128532
     17          1           0       -1.349897   -3.726250   -0.187078
     18          1           0        0.076507   -4.920248   -0.163727
     19          6           0        1.327260   -0.456357    0.156277
     20          1           0        2.364137   -0.816101    0.206684
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421505   0.000000
     3  C    2.456596   1.402386   0.000000
     4  C    2.868021   2.459861   1.421607   0.000000
     5  C    2.462114   2.814842   2.435747   1.419622   0.000000
     6  H    2.184788   1.097638   2.163591   3.447410   3.912413
     7  H    3.448152   2.167722   1.098579   2.179431   3.432247
     8  H    3.451818   3.912808   3.434391   2.180995   1.097997
     9  C    4.367972   3.823877   2.527151   1.500750   2.557513
    10  C    5.264190   4.939333   3.736657   2.528008   3.086520
    11  H    5.185465   5.138163   4.136646   2.813243   2.867322
    12  H    4.932018   4.118422   2.727917   2.206259   3.473303
    13  H    6.323762   5.900792   4.617964   3.523009   4.170929
    14  C    1.497831   2.565837   3.846549   4.365229   3.818508
    15  H    2.194912   3.500177   4.651462   4.902423   4.058243
    16  C    2.540168   3.076008   4.475786   5.299109   4.994078
    17  H    2.842913   2.836716   4.199571   5.262742   5.253407
    18  H    3.528589   4.170890   5.569152   6.349335   5.936724
    19  C    1.421815   2.435195   2.806275   2.454250   1.403147
    20  H    2.178516   3.431815   3.904933   3.446024   2.168380
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484502   0.000000
     8  H    5.010397   4.344241   0.000000
     9  C    4.690055   2.722403   2.779463   0.000000
    10  C    5.865884   3.990684   2.841203   1.343118   0.000000
    11  H    6.141753   4.611397   2.338601   2.139597   1.096459
    12  H    4.803580   2.493312   3.807764   1.100774   2.112867
    13  H    6.767458   4.679314   3.868182   2.131390   1.096402
    14  C    2.798203   4.731156   4.685771   5.865346   6.729325
    15  H    3.872370   5.623341   4.728314   6.380597   7.094882
    16  C    2.792252   5.151039   5.935597   6.772712   7.748731
    17  H    2.184337   4.666217   6.284116   6.660109   7.741598
    18  H    3.851639   6.242714   6.814950   7.834127   8.774090
    19  C    3.435456   3.904852   2.168130   3.841518   4.466597
    20  H    4.346251   5.003510   2.490828   4.723786   5.155100
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106035   0.000000
    13  H    1.862655   2.454967   0.000000
    14  C    6.568269   6.412163   7.799970   0.000000
    15  H    6.781650   7.048262   8.186860   1.100439   0.000000
    16  C    7.690071   7.171079   8.786737   1.344200   2.109493
    17  H    7.823940   6.905330   8.724035   2.144320   3.106168
    18  H    8.656288   8.257400   9.826013   2.129802   2.445215
    19  C    4.183948   4.643234   5.557130   2.517953   2.656402
    20  H    4.684426   5.600254   6.236954   2.707524   2.376764
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095987   0.000000
    18  H    1.096216   1.860324   0.000000
    19  C    3.786692   4.239961   4.646839   0.000000
    20  H    4.051719   4.734772   4.713223   1.098668   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.34D-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        1.410250    0.239243    0.014183
      2          6           0        0.885902   -1.081618   -0.018363
      3          6           0       -0.496533   -1.309384    0.042320
      4          6           0       -1.416588   -0.229651    0.135285
      5          6           0       -0.895292    1.090528    0.161811
      6          1           0        1.569600   -1.937112   -0.092512
      7          1           0       -0.879819   -2.338609    0.016567
      8          1           0       -1.583739    1.942520    0.237625
      9          6           0       -2.891115   -0.508657    0.148657
     10          6           0       -3.842548    0.313152   -0.323962
     11          1           0       -3.609165    1.300633   -0.739457
     12          1           0       -3.175142   -1.505193    0.520072
     13          1           0       -4.901837    0.030730   -0.308377
     14          6           0        2.877213    0.536277   -0.043166
     15          1           0        3.126182    1.607680   -0.010340
     16          6           0        3.874315   -0.361149   -0.128544
     17          1           0        3.695818   -1.441884   -0.165118
     18          1           0        4.922864   -0.043613   -0.166034
     19          6           0        0.488264    1.317628    0.106838
     20          1           0        0.872036    2.346640    0.137219
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5463087           0.6872533           0.6019794
 Leave Link  202 at Wed Apr  4 10:31:16 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0998085751 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=      5 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 Wed Apr  4 10:31:16 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:31:16 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:31:16 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000385    0.000043   -0.000077 Ang=  -0.05 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.204372056053    
 Leave Link  401 at Wed Apr  4 10:31:17 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.306917168910    
 DIIS: error= 2.68D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306917168910     IErMin= 1 ErrMin= 2.68D-04
 ErrMax= 2.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=1.45D-04 MaxDP=2.13D-03              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306945705501     Delta-E=       -0.000028536591 Rises=F Damp=F
 DIIS: error= 2.65D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306945705501     IErMin= 2 ErrMin= 2.65D-05
 ErrMax= 2.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.885D-01 0.109D+01
 Coeff:     -0.885D-01 0.109D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=2.07D-04 DE=-2.85D-05 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306945942490     Delta-E=       -0.000000236989 Rises=F Damp=F
 DIIS: error= 2.84D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306945942490     IErMin= 2 ErrMin= 2.65D-05
 ErrMax= 2.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-08 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.534D-01 0.624D+00 0.429D+00
 Coeff:     -0.534D-01 0.624D+00 0.429D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=6.09D-06 MaxDP=1.43D-04 DE=-2.37D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   4  Pass 1  IDiag  1:
 E= -382.306950002903     Delta-E=       -0.000004060413 Rises=F Damp=F
 DIIS: error= 7.32D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306950002903     IErMin= 1 ErrMin= 7.32D-06
 ErrMax= 7.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 3.51D-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=6.09D-06 MaxDP=1.43D-04 DE=-4.06D-06 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306949991731     Delta-E=        0.000000011173 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306950002903     IErMin= 1 ErrMin= 7.32D-06
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 3.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.655D+00 0.345D+00
 Coeff:      0.655D+00 0.345D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.27D-06 MaxDP=6.14D-05 DE= 1.12D-08 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306950007673     Delta-E=       -0.000000015942 Rises=F Damp=F
 DIIS: error= 4.71D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306950007673     IErMin= 3 ErrMin= 4.71D-07
 ErrMax= 4.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 3.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.718D-01 0.519D-01 0.876D+00
 Coeff:      0.718D-01 0.519D-01 0.876D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=2.89D-06 DE=-1.59D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306950007676     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 4.25D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306950007676     IErMin= 4 ErrMin= 4.25D-07
 ErrMax= 4.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-02 0.662D-02 0.540D+00 0.457D+00
 Coeff:     -0.283D-02 0.662D-02 0.540D+00 0.457D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.83D-08 MaxDP=1.91D-06 DE=-2.73D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306950007689     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 6.06D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306950007689     IErMin= 5 ErrMin= 6.06D-08
 ErrMax= 6.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-13 BMatP= 1.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-01-0.387D-02 0.146D+00 0.202D+00 0.667D+00
 Coeff:     -0.105D-01-0.387D-02 0.146D+00 0.202D+00 0.667D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=5.30D-07 DE=-1.30D-11 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306950007692     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 3.76D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306950007692     IErMin= 6 ErrMin= 3.76D-08
 ErrMax= 3.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 4.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.595D-02-0.294D-02 0.380D-01 0.779D-01 0.391D+00 0.502D+00
 Coeff:     -0.595D-02-0.294D-02 0.380D-01 0.779D-01 0.391D+00 0.502D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=7.23D-09 MaxDP=1.78D-07 DE=-3.52D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306950008     A.U. after    9 cycles
            NFock=  9  Conv=0.72D-08     -V/T= 2.0172
 KE= 3.758503894877D+02 PE=-1.776835021065D+03 EE= 5.725778729945D+02
 Leave Link  502 at Wed Apr  4 10:31:22 2018, MaxMem=    52428800 cpu:              20.4 elap:               5.2
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:31:22 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:31:22 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:31:24 2018, MaxMem=    52428800 cpu:               6.7 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.63124977D-02-3.12610235D-03-1.09813878D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000003701    0.000045394   -0.000054393
      2        6          -0.000052653   -0.000010221    0.000040575
      3        6          -0.000150095   -0.000076840    0.002379167
      4        6           0.000698764    0.000185019   -0.002453551
      5        6           0.000096552   -0.000066487    0.000005784
      6        1           0.000010805    0.000010447   -0.000015245
      7        1          -0.000029008   -0.000011352    0.000027755
      8        1           0.000013882   -0.000051136    0.000061095
      9        6          -0.001665834   -0.000309574   -0.002258145
     10        6           0.001108754    0.000229548    0.002376186
     11        1          -0.000035765    0.000020345    0.000010485
     12        1          -0.000034859    0.000002907   -0.000072163
     13        1          -0.000004486   -0.000009645   -0.000075462
     14        6          -0.000034638   -0.000050108   -0.000004350
     15        1           0.000002020    0.000002572    0.000016070
     16        6           0.000019319    0.000023907   -0.000016277
     17        1          -0.000002966   -0.000005459    0.000007247
     18        1          -0.000000264   -0.000000014    0.000010154
     19        6           0.000066062    0.000055610    0.000031163
     20        1          -0.000001890    0.000015086   -0.000016093
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002453551 RMS     0.000673177
 Leave Link  716 at Wed Apr  4 10:31:24 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.002420567 RMS     0.000381664
 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 = .31436D-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= -1.18D-05 DEPred=-1.37D-05 R= 8.61D-01
 TightC=F SS=  1.41D+00  RLast= 2.63D-02 DXNew= 8.4853D-01 7.8890D-02
 Trust test= 8.61D-01 RLast= 2.63D-02 DXMaxT set to 5.05D-01
 ITU=  1  1  1  0
     Eigenvalues ---    0.00796   0.01432   0.01504   0.01826   0.01845
     Eigenvalues ---    0.01867   0.01888   0.01925   0.01935   0.01970
     Eigenvalues ---    0.01975   0.02071   0.02825   0.02826   0.02907
     Eigenvalues ---    0.04295   0.15236   0.15912   0.15997   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16003
     Eigenvalues ---    0.16053   0.20078   0.22000   0.22005   0.22909
     Eigenvalues ---    0.23659   0.24406   0.25005   0.31849   0.32632
     Eigenvalues ---    0.33637   0.33639   0.33831   0.33834   0.33939
     Eigenvalues ---    0.33948   0.34102   0.34103   0.34129   0.34151
     Eigenvalues ---    0.39067   0.39750   0.42003   0.42391   0.43797
     Eigenvalues ---    0.45321   0.55896   0.562631000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-1.78702648D-06.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -1.18D-05 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.9095075607D-03 NUsed= 3 OKEnD=T EnDIS=F
 InvSVX:  RCond= 1.48D-03 Info=           0 Equed=N FErr=  1.90D-15 BErr=  6.58D-17
 DidBck=T Rises=F RFO-DIIS coefs:    0.72434    0.22364    0.05201
 Iteration  1 RMS(Cart)=  0.00091551 RMS(Int)=  0.00000464
 Iteration  2 RMS(Cart)=  0.00000118 RMS(Int)=  0.00000458
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000458
 Iteration  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000021
 ITry= 1 IFail=0 DXMaxC= 4.06D-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        2.68625   0.00002   0.00003   0.00001   0.00003   2.68629
    R2        2.83049   0.00002  -0.00008   0.00015   0.00007   2.83056
    R3        2.68684   0.00004   0.00018  -0.00011   0.00007   2.68691
    R4        2.65013  -0.00002  -0.00005  -0.00001  -0.00006   2.65007
    R5        2.07424  -0.00001  -0.00002  -0.00001  -0.00003   2.07420
    R6        2.68645  -0.00002   0.00017  -0.00019  -0.00002   2.68643
    R7        2.07601   0.00002   0.00003   0.00003   0.00006   2.07608
    R8        2.68270   0.00014   0.00013   0.00019   0.00032   2.68301
    R9        2.83601   0.00007  -0.00076   0.00098   0.00021   2.83622
   R10        2.07491  -0.00002   0.00007  -0.00012  -0.00005   2.07487
   R11        2.65156  -0.00006  -0.00018   0.00006  -0.00012   2.65144
   R12        2.53813   0.00004  -0.00002   0.00014   0.00012   2.53824
   R13        2.08016   0.00001   0.00006  -0.00004   0.00002   2.08019
   R14        2.07201  -0.00004  -0.00005  -0.00005  -0.00010   2.07191
   R15        2.07190  -0.00001   0.00001  -0.00004  -0.00003   2.07187
   R16        2.07953   0.00000  -0.00000   0.00001   0.00001   2.07954
   R17        2.54017  -0.00002   0.00001  -0.00006  -0.00004   2.54013
   R18        2.07112   0.00000  -0.00000   0.00001   0.00001   2.07112
   R19        2.07155  -0.00000  -0.00000  -0.00000  -0.00000   2.07155
   R20        2.07618  -0.00001  -0.00001  -0.00001  -0.00002   2.07616
    A1        2.14678  -0.00004   0.00009  -0.00021  -0.00012   2.14666
    A2        2.05675   0.00003  -0.00014   0.00024   0.00011   2.05686
    A3        2.07965   0.00000   0.00004  -0.00003   0.00001   2.07967
    A4        2.11011  -0.00000  -0.00003   0.00001  -0.00002   2.11008
    A5        2.08978   0.00000   0.00013  -0.00011   0.00002   2.08980
    A6        2.08330   0.00000  -0.00010   0.00011   0.00000   2.08330
    A7        2.11468  -0.00001   0.00020  -0.00018   0.00002   2.11470
    A8        2.08872  -0.00002  -0.00006  -0.00006  -0.00012   2.08860
    A9        2.07979   0.00002  -0.00014   0.00024   0.00010   2.07989
   A10        2.05995   0.00001  -0.00025   0.00020  -0.00005   2.05990
   A11        2.08894   0.00001  -0.00075   0.00081   0.00007   2.08901
   A12        2.13355   0.00001   0.00100  -0.00095   0.00005   2.13360
   A13        2.08592   0.00005   0.00020   0.00005   0.00025   2.08617
   A14        2.10815  -0.00001   0.00007  -0.00003   0.00005   2.10819
   A15        2.08905  -0.00005  -0.00028  -0.00002  -0.00030   2.08875
   A16        2.18843   0.00002   0.00109  -0.00117  -0.00009   2.18835
   A17        2.00957  -0.00002  -0.00042   0.00040  -0.00002   2.00955
   A18        2.08274   0.00008  -0.00081   0.00066  -0.00015   2.08259
   A19        2.13367   0.00000   0.00072  -0.00075  -0.00001   2.13366
   A20        2.11974   0.00002  -0.00066   0.00080   0.00016   2.11990
   A21        2.02976  -0.00003  -0.00012  -0.00006  -0.00015   2.02961
   A22        1.99711  -0.00001   0.00004  -0.00009  -0.00005   1.99706
   A23        2.20996   0.00001  -0.00006   0.00011   0.00005   2.21001
   A24        2.07611  -0.00000   0.00002  -0.00002   0.00000   2.07611
   A25        2.14082   0.00001  -0.00002   0.00006   0.00004   2.14086
   A26        2.11567  -0.00000   0.00001  -0.00004  -0.00003   2.11564
   A27        2.02670  -0.00000   0.00001  -0.00003  -0.00002   2.02668
   A28        2.11671  -0.00003   0.00014  -0.00024  -0.00010   2.11661
   A29        2.07792   0.00003   0.00002   0.00010   0.00012   2.07804
   A30        2.08856  -0.00000  -0.00016   0.00013  -0.00002   2.08853
    D1        3.13798  -0.00001   0.00023  -0.00090  -0.00067   3.13731
    D2       -0.00420   0.00003  -0.00012  -0.00065  -0.00078  -0.00498
    D3       -0.00253   0.00009   0.00076  -0.00000   0.00075  -0.00178
    D4        3.13847   0.00013   0.00041   0.00024   0.00064   3.13912
    D5        3.13957   0.00006   0.00004   0.00147   0.00151   3.14108
    D6       -0.00149   0.00005  -0.00023   0.00130   0.00106  -0.00043
    D7       -0.00312  -0.00004  -0.00050   0.00057   0.00007  -0.00305
    D8        3.13901  -0.00005  -0.00077   0.00039  -0.00037   3.13863
    D9       -0.00228  -0.00008  -0.00079   0.00010  -0.00069  -0.00297
   D10        3.13763  -0.00014  -0.00045  -0.00035  -0.00080   3.13683
   D11        3.14035   0.00001  -0.00028   0.00096   0.00067   3.14103
   D12       -0.00292  -0.00004   0.00005   0.00051   0.00056  -0.00236
   D13        0.00233   0.00017   0.00004   0.00047   0.00050   0.00283
   D14       -3.14065   0.00012   0.00063  -0.00024   0.00039  -3.14025
   D15       -3.13868   0.00012   0.00039   0.00022   0.00061  -3.13806
   D16        0.00153   0.00007   0.00098  -0.00048   0.00050   0.00204
   D17        0.00263  -0.00042  -0.00080  -0.00099  -0.00179   0.00083
   D18        3.10346   0.00045  -0.00033   0.00063   0.00029   3.10375
   D19       -3.13759  -0.00037  -0.00140  -0.00029  -0.00169  -3.13927
   D20       -0.03675   0.00050  -0.00092   0.00133   0.00040  -0.03635
   D21       -3.13695   0.00039   0.00148   0.00089   0.00237  -3.13458
   D22       -0.00741   0.00042   0.00077   0.00108   0.00185  -0.00556
   D23        0.04651  -0.00050   0.00105  -0.00082   0.00023   0.04673
   D24       -3.10714  -0.00047   0.00033  -0.00062  -0.00029  -3.10743
   D25       -2.61799  -0.00242   0.00000   0.00000  -0.00000  -2.61800
   D26        0.44771  -0.00121  -0.00215  -0.00178  -0.00392   0.44378
   D27        0.48106  -0.00151   0.00046   0.00171   0.00217   0.48323
   D28       -2.73643  -0.00030  -0.00169  -0.00006  -0.00175  -2.73817
   D29        0.00737  -0.00018   0.00003  -0.00065  -0.00063   0.00674
   D30       -3.13253  -0.00012  -0.00031  -0.00021  -0.00052  -3.13305
   D31        3.13689  -0.00014  -0.00068  -0.00046  -0.00114   3.13574
   D32       -0.00301  -0.00009  -0.00102  -0.00001  -0.00104  -0.00405
   D33       -0.03855   0.00063  -0.00145  -0.00131  -0.00277  -0.04132
   D34        3.10948   0.00056  -0.00323   0.00005  -0.00318   3.10630
   D35       -3.10133  -0.00062   0.00075   0.00054   0.00130  -3.10004
   D36        0.04670  -0.00069  -0.00102   0.00190   0.00089   0.04759
   D37       -0.00058  -0.00000   0.00017  -0.00015   0.00002  -0.00056
   D38        3.14059   0.00001   0.00032   0.00013   0.00045   3.14104
   D39        3.14157  -0.00001  -0.00012  -0.00033  -0.00045   3.14112
   D40       -0.00045   0.00000   0.00004  -0.00005  -0.00002  -0.00047
         Item               Value     Threshold  Converged?
 Maximum Force            0.000142     0.000450     YES
 RMS     Force            0.000031     0.000300     YES
 Maximum Displacement     0.004063     0.001800     NO 
 RMS     Displacement     0.000915     0.001200     YES
 Predicted change in Energy=-8.882243D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:31:24 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.273156   -1.402807    0.036345
      2          6           0       -1.058738   -0.909327   -0.020788
      3          6           0       -1.320046    0.467064    0.041389
      4          6           0       -0.264289    1.411676    0.159828
      5          6           0        1.066991    0.921053    0.212574
      6          1           0       -1.896258   -1.612435   -0.115505
      7          1           0       -2.357342    0.826187   -0.003270
      8          1           0        1.900943    1.628479    0.310627
      9          6           0       -0.578032    2.879307    0.174476
     10          6           0        0.230454    3.852020   -0.277536
     11          1           0        1.232009    3.644050   -0.672175
     12          1           0       -1.589392    3.137830    0.523831
     13          1           0       -0.077900    4.904085   -0.265486
     14          6           0        0.605430   -2.862241   -0.020640
     15          1           0        1.681398   -3.086405    0.034305
     16          6           0       -0.266467   -3.879522   -0.129034
     17          1           0       -1.350072   -3.726080   -0.187782
     18          1           0        0.076175   -4.920237   -0.163613
     19          6           0        1.327563   -0.456462    0.156012
     20          1           0        2.364419   -0.816235    0.206442
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421523   0.000000
     3  C    2.456569   1.402355   0.000000
     4  C    2.867997   2.459843   1.421598   0.000000
     5  C    2.462023   2.814867   2.435848   1.419789   0.000000
     6  H    2.184801   1.097620   2.163551   3.447372   3.912421
     7  H    3.448116   2.167646   1.098612   2.179511   3.432441
     8  H    3.451610   3.912801   3.434552   2.181279   1.097972
     9  C    4.368077   3.823997   2.527293   1.500863   2.557794
    10  C    5.264365   4.939470   3.736802   2.528109   3.087162
    11  H    5.185765   5.138587   4.137076   2.813296   2.867878
    12  H    4.931948   4.117972   2.727323   2.206356   3.473810
    13  H    6.323861   5.900651   4.617819   3.523146   4.171793
    14  C    1.497866   2.565799   3.846502   4.365243   3.818474
    15  H    2.194915   3.500149   4.651435   4.902467   4.058201
    16  C    2.540209   3.075950   4.475699   5.299077   4.994029
    17  H    2.843009   2.836698   4.199509   5.262726   5.253410
    18  H    3.528612   4.170830   5.569064   6.349303   5.936658
    19  C    1.421852   2.435319   2.806398   2.454373   1.403084
    20  H    2.178619   3.431953   3.905045   3.446138   2.168300
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484366   0.000000
     8  H    5.010374   4.344560   0.000000
     9  C    4.690155   2.722653   2.780005   0.000000
    10  C    5.865954   3.990936   2.842641   1.343181   0.000000
    11  H    6.142196   4.612074   2.340065   2.139603   1.096405
    12  H    4.802909   2.492243   3.808680   1.100787   2.112841
    13  H    6.767122   4.679088   3.870055   2.131531   1.096389
    14  C    2.798116   4.731049   4.685579   5.865494   6.729628
    15  H    3.872292   5.623274   4.728073   6.380783   7.095366
    16  C    2.792147   5.150851   5.935405   6.772810   7.748917
    17  H    2.184271   4.666023   6.284012   6.660211   7.741686
    18  H    3.851540   6.242524   6.814717   7.834232   8.774353
    19  C    3.435551   3.905008   2.167867   3.841743   4.467060
    20  H    4.346371   5.003654   2.490439   4.723989   5.155642
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105961   0.000000
    13  H    1.862511   2.455053   0.000000
    14  C    6.568784   6.412063   7.800173   0.000000
    15  H    6.782336   7.048319   8.187364   1.100443   0.000000
    16  C    7.690550   7.170746   8.786690   1.344178   2.109477
    17  H    7.824359   6.904848   8.723772   2.144328   3.106173
    18  H    8.656882   8.257067   9.826059   2.129766   2.445170
    19  C    4.184402   4.643582   5.557738   2.518026   2.656428
    20  H    4.684919   5.600713   6.237764   2.707720   2.376935
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095990   0.000000
    18  H    1.096215   1.860316   0.000000
    19  C    3.786756   4.240085   4.646873   0.000000
    20  H    4.051892   4.734981   4.713368   1.098658   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.77D-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        1.410220    0.239316    0.013581
      2          6           0        0.885867   -1.081583   -0.018153
      3          6           0       -0.496530   -1.309288    0.042923
      4          6           0       -1.416600   -0.229493    0.134876
      5          6           0       -0.895098    1.090768    0.162221
      6          1           0        1.569521   -1.937107   -0.092078
      7          1           0       -0.879705   -2.338614    0.018165
      8          1           0       -1.583167    1.942897    0.239536
      9          6           0       -2.891239   -0.508470    0.149091
     10          6           0       -3.842778    0.312898   -0.324262
     11          1           0       -3.609684    1.300842   -0.738676
     12          1           0       -3.174910   -1.505979    0.518195
     13          1           0       -4.901832    0.029540   -0.310785
     14          6           0        2.877280    0.536120   -0.043387
     15          1           0        3.126398    1.607468   -0.009791
     16          6           0        3.874270   -0.361394   -0.128781
     17          1           0        3.695691   -1.442108   -0.165685
     18          1           0        4.922878   -0.043971   -0.165549
     19          6           0        0.488381    1.317828    0.106782
     20          1           0        0.872171    2.346819    0.137320
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5457384           0.6872239           0.6019535
 Leave Link  202 at Wed Apr  4 10:31:24 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0895747500 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=      5 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 Wed Apr  4 10:31:24 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:31:24 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:31:24 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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    0.000007 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:31:24 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306948652156    
 DIIS: error= 6.81D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306948652156     IErMin= 1 ErrMin= 6.81D-05
 ErrMax= 6.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 5.91D-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=4.11D-05 MaxDP=4.85D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306950732674     Delta-E=       -0.000002080518 Rises=F Damp=F
 DIIS: error= 9.50D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306950732674     IErMin= 2 ErrMin= 9.50D-06
 ErrMax= 9.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-09 BMatP= 5.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D+00 0.111D+01
 Coeff:     -0.109D+00 0.111D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=5.66D-06 MaxDP=7.22D-05 DE=-2.08D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306950762503     Delta-E=       -0.000000029829 Rises=F Damp=F
 DIIS: error= 6.98D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306950762503     IErMin= 3 ErrMin= 6.98D-06
 ErrMax= 6.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 9.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.584D-01 0.548D+00 0.510D+00
 Coeff:     -0.584D-01 0.548D+00 0.510D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=4.45D-05 DE=-2.98D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306950766903     Delta-E=       -0.000000004400 Rises=F Damp=F
 DIIS: error= 2.39D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306950766903     IErMin= 4 ErrMin= 2.39D-06
 ErrMax= 2.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 3.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.792D-02 0.587D-01 0.246D+00 0.703D+00
 Coeff:     -0.792D-02 0.587D-01 0.246D+00 0.703D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=5.40D-07 MaxDP=1.00D-05 DE=-4.40D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306950767331     Delta-E=       -0.000000000428 Rises=F Damp=F
 DIIS: error= 9.65D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306950767331     IErMin= 5 ErrMin= 9.65D-07
 ErrMax= 9.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-11 BMatP= 3.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-02 0.367D-02 0.119D+00 0.424D+00 0.455D+00
 Coeff:     -0.144D-02 0.367D-02 0.119D+00 0.424D+00 0.455D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=4.12D-06 DE=-4.28D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306950767415     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 1.87D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306950767415     IErMin= 6 ErrMin= 1.87D-07
 ErrMax= 1.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 6.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-03-0.489D-02 0.203D-01 0.883D-01 0.173D+00 0.723D+00
 Coeff:      0.289D-03-0.489D-02 0.203D-01 0.883D-01 0.173D+00 0.723D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.12D-08 MaxDP=1.11D-06 DE=-8.37D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306950767418     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.306950767418     IErMin= 7 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-13 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-03-0.327D-02-0.261D-02 0.184D-03 0.488D-01 0.446D+00
 Coeff-Com:  0.511D+00
 Coeff:      0.333D-03-0.327D-02-0.261D-02 0.184D-03 0.488D-01 0.446D+00
 Coeff:      0.511D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=4.56D-07 DE=-3.41D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306950767417     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.94D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -382.306950767418     IErMin= 8 ErrMin= 1.94D-08
 ErrMax= 1.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-14 BMatP= 7.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03-0.137D-02-0.223D-02-0.396D-02 0.151D-01 0.178D+00
 Coeff-Com:  0.254D+00 0.560D+00
 Coeff:      0.149D-03-0.137D-02-0.223D-02-0.396D-02 0.151D-01 0.178D+00
 Coeff:      0.254D+00 0.560D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.12D-09 MaxDP=7.40D-08 DE= 1.59D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306950767     A.U. after    8 cycles
            NFock=  8  Conv=0.41D-08     -V/T= 2.0172
 KE= 3.758500077220D+02 PE=-1.776814426110D+03 EE= 5.725678928706D+02
 Leave Link  502 at Wed Apr  4 10:31:30 2018, MaxMem=    52428800 cpu:              22.6 elap:               5.7
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:31:30 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:31:30 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:31:32 2018, MaxMem=    52428800 cpu:               6.6 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.65339757D-02-3.29161204D-03-1.09878366D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000019740   -0.000002340    0.000016139
      2        6           0.000020197   -0.000030464    0.000006244
      3        6          -0.000178175   -0.000013737    0.002283253
      4        6           0.000834017    0.000221313   -0.002103315
      5        6          -0.000007865   -0.000004616   -0.000035499
      6        1           0.000002321   -0.000000462    0.000002952
      7        1           0.000002048   -0.000002111    0.000003734
      8        1           0.000007118    0.000002595    0.000000322
      9        6          -0.001737904   -0.000361481   -0.002584082
     10        6           0.001079624    0.000180980    0.002426072
     11        1           0.000003686   -0.000001105   -0.000012825
     12        1           0.000001921   -0.000002088    0.000008377
     13        1          -0.000003461    0.000001493   -0.000006494
     14        6          -0.000005716   -0.000004195   -0.000004122
     15        1           0.000000686    0.000000701   -0.000005360
     16        6          -0.000000885    0.000000335    0.000002511
     17        1           0.000001417   -0.000002508   -0.000008077
     18        1          -0.000000715   -0.000000748    0.000001998
     19        6           0.000003535    0.000017341    0.000010728
     20        1          -0.000002107    0.000001097   -0.000002559
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002584082 RMS     0.000674916
 Leave Link  716 at Wed Apr  4 10:31:32 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.002443538 RMS     0.000384088
 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 = .91252D-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= -7.60D-07 DEPred=-8.88D-07 R= 8.55D-01
 Trust test= 8.55D-01 RLast= 8.45D-03 DXMaxT set to 5.05D-01
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00786   0.01406   0.01528   0.01830   0.01850
     Eigenvalues ---    0.01884   0.01924   0.01935   0.01944   0.01973
     Eigenvalues ---    0.02028   0.02314   0.02823   0.02826   0.02991
     Eigenvalues ---    0.04252   0.15121   0.15905   0.15977   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16019   0.19838   0.21991   0.22014   0.22894
     Eigenvalues ---    0.23726   0.24395   0.24983   0.32300   0.32637
     Eigenvalues ---    0.33637   0.33639   0.33828   0.33839   0.33945
     Eigenvalues ---    0.33950   0.34102   0.34103   0.34129   0.34190
     Eigenvalues ---    0.39159   0.39634   0.41981   0.42603   0.43628
     Eigenvalues ---    0.45439   0.56111   0.563021000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     5    4    3    2
 RFO step:  Lambda=-9.52415467D-08.
 NNeg= 0 NGDIIS= 4 SimSw=  2.50D-01 Rises=F DC= -7.60D-07 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1946523442D-03 NUsed= 4 OKEnD=F EnDIS=F
 InvSVX:  RCond= 9.13D-05 Info=           0 Equed=N FErr=  2.22D-15 BErr=  6.81D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.79772    0.15298    0.03894    0.01035
 Iteration  1 RMS(Cart)=  0.00031590 RMS(Int)=  0.00000090
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000090
 Iteration  1 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000022
 ITry= 1 IFail=0 DXMaxC= 1.49D-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        2.68629  -0.00001  -0.00000  -0.00004  -0.00004   2.68625
    R2        2.83056   0.00001  -0.00003   0.00004   0.00001   2.83057
    R3        2.68691   0.00002   0.00002   0.00001   0.00003   2.68694
    R4        2.65007   0.00003   0.00000   0.00004   0.00004   2.65011
    R5        2.07420  -0.00000   0.00000  -0.00001  -0.00001   2.07420
    R6        2.68643  -0.00004   0.00004  -0.00010  -0.00006   2.68637
    R7        2.07608  -0.00000  -0.00001   0.00000  -0.00000   2.07607
    R8        2.68301  -0.00001  -0.00004   0.00004   0.00000   2.68301
    R9        2.83622  -0.00004  -0.00018   0.00007  -0.00011   2.83611
   R10        2.07487   0.00001   0.00002  -0.00001   0.00002   2.07488
   R11        2.65144  -0.00001  -0.00001  -0.00001  -0.00002   2.65143
   R12        2.53824  -0.00003  -0.00002  -0.00001  -0.00004   2.53820
   R13        2.08019   0.00000   0.00001  -0.00000   0.00000   2.08019
   R14        2.07191   0.00001   0.00001   0.00000   0.00001   2.07192
   R15        2.07187   0.00000   0.00001  -0.00000   0.00000   2.07188
   R16        2.07954   0.00000  -0.00000   0.00000   0.00000   2.07954
   R17        2.54013   0.00000   0.00001  -0.00001   0.00000   2.54013
   R18        2.07112  -0.00000  -0.00000  -0.00000  -0.00000   2.07112
   R19        2.07155   0.00000   0.00000   0.00000   0.00000   2.07155
   R20        2.07616  -0.00000   0.00000  -0.00001  -0.00001   2.07616
    A1        2.14666  -0.00000   0.00004  -0.00005  -0.00001   2.14665
    A2        2.05686  -0.00000  -0.00005   0.00003  -0.00002   2.05684
    A3        2.07967   0.00001   0.00001   0.00002   0.00003   2.07970
    A4        2.11008  -0.00000  -0.00000   0.00000   0.00000   2.11009
    A5        2.08980  -0.00000   0.00002  -0.00003  -0.00001   2.08979
    A6        2.08330   0.00000  -0.00002   0.00003   0.00001   2.08331
    A7        2.11470  -0.00001   0.00003  -0.00002   0.00001   2.11471
    A8        2.08860   0.00001   0.00001  -0.00003  -0.00002   2.08858
    A9        2.07989   0.00001  -0.00005   0.00005   0.00000   2.07989
   A10        2.05990   0.00003  -0.00004   0.00003  -0.00001   2.05990
   A11        2.08901  -0.00000  -0.00015   0.00013  -0.00003   2.08898
   A12        2.13360   0.00000   0.00018  -0.00016   0.00001   2.13361
   A13        2.08617   0.00001  -0.00001   0.00004   0.00002   2.08620
   A14        2.10819  -0.00001   0.00000  -0.00000   0.00000   2.10819
   A15        2.08875   0.00000   0.00001  -0.00003  -0.00003   2.08872
   A16        2.18835   0.00001   0.00022  -0.00025  -0.00003   2.18832
   A17        2.00955  -0.00002  -0.00007   0.00009   0.00001   2.00956
   A18        2.08259   0.00010  -0.00012   0.00016   0.00004   2.08263
   A19        2.13366   0.00000   0.00014  -0.00012   0.00002   2.13368
   A20        2.11990  -0.00000  -0.00016   0.00014  -0.00001   2.11989
   A21        2.02961  -0.00000   0.00001  -0.00002  -0.00001   2.02960
   A22        1.99706  -0.00000   0.00002  -0.00003  -0.00002   1.99705
   A23        2.21001   0.00001  -0.00002   0.00004   0.00002   2.21003
   A24        2.07611  -0.00000   0.00000  -0.00001  -0.00001   2.07610
   A25        2.14086   0.00000  -0.00001   0.00003   0.00002   2.14088
   A26        2.11564  -0.00000   0.00001  -0.00001  -0.00001   2.11564
   A27        2.02668  -0.00000   0.00001  -0.00002  -0.00001   2.02667
   A28        2.11661   0.00000   0.00004  -0.00004   0.00001   2.11662
   A29        2.07804  -0.00000  -0.00002   0.00002   0.00000   2.07804
   A30        2.08853  -0.00000  -0.00002   0.00001  -0.00001   2.08852
    D1        3.13731   0.00000   0.00017   0.00019   0.00036   3.13767
    D2       -0.00498   0.00005   0.00013   0.00012   0.00025  -0.00473
    D3       -0.00178   0.00007  -0.00002   0.00003   0.00001  -0.00176
    D4        3.13912   0.00012  -0.00006  -0.00003  -0.00009   3.13902
    D5        3.14108   0.00004  -0.00030   0.00040   0.00011   3.14119
    D6       -0.00043   0.00004  -0.00025   0.00050   0.00025  -0.00018
    D7       -0.00305  -0.00003  -0.00010   0.00056   0.00045  -0.00259
    D8        3.13863  -0.00003  -0.00006   0.00066   0.00059   3.13922
    D9       -0.00297  -0.00007   0.00000  -0.00002  -0.00001  -0.00299
   D10        3.13683  -0.00012   0.00009   0.00012   0.00020   3.13703
   D11        3.14103  -0.00000  -0.00018  -0.00016  -0.00034   3.14068
   D12       -0.00236  -0.00005  -0.00010  -0.00003  -0.00013  -0.00249
   D13        0.00283   0.00016  -0.00009  -0.00013  -0.00022   0.00261
   D14       -3.14025   0.00011   0.00003  -0.00000   0.00003  -3.14022
   D15       -3.13806   0.00011  -0.00005  -0.00007  -0.00012  -3.13818
   D16        0.00204   0.00006   0.00007   0.00006   0.00014   0.00217
   D17        0.00083  -0.00038   0.00022   0.00020   0.00042   0.00125
   D18        3.10375   0.00044  -0.00015  -0.00003  -0.00018   3.10357
   D19       -3.13927  -0.00033   0.00009   0.00008   0.00017  -3.13911
   D20       -0.03635   0.00049  -0.00027  -0.00016  -0.00043  -0.03678
   D21       -3.13458   0.00033  -0.00021  -0.00003  -0.00025  -3.13483
   D22       -0.00556   0.00038  -0.00023  -0.00019  -0.00042  -0.00598
   D23        0.04673  -0.00051   0.00017   0.00020   0.00037   0.04710
   D24       -3.10743  -0.00046   0.00015   0.00005   0.00020  -3.10724
   D25       -2.61800  -0.00244   0.00000   0.00000  -0.00000  -2.61800
   D26        0.44378  -0.00113   0.00040  -0.00004   0.00036   0.44415
   D27        0.48323  -0.00159  -0.00038  -0.00024  -0.00063   0.48261
   D28       -2.73817  -0.00028   0.00001  -0.00028  -0.00026  -2.73844
   D29        0.00674  -0.00016   0.00013   0.00009   0.00022   0.00696
   D30       -3.13305  -0.00011   0.00004  -0.00004   0.00001  -3.13304
   D31        3.13574  -0.00011   0.00011  -0.00006   0.00005   3.13579
   D32       -0.00405  -0.00006   0.00002  -0.00019  -0.00017  -0.00421
   D33       -0.04132   0.00069   0.00025   0.00015   0.00039  -0.04093
   D34        3.10630   0.00068   0.00008  -0.00013  -0.00005   3.10625
   D35       -3.10004  -0.00067  -0.00017   0.00019   0.00002  -3.10002
   D36        0.04759  -0.00069  -0.00034  -0.00009  -0.00042   0.04717
   D37       -0.00056   0.00001   0.00003   0.00010   0.00012  -0.00044
   D38        3.14104  -0.00000  -0.00003   0.00002  -0.00001   3.14103
   D39        3.14112   0.00001   0.00007   0.00020   0.00027   3.14138
   D40       -0.00047   0.00000   0.00001   0.00012   0.00013  -0.00033
         Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.001492     0.001800     YES
 RMS     Displacement     0.000316     0.001200     YES
 Predicted change in Energy=-4.122011D-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)                  1.5009         -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)                1.0987         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9944         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8492         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1562         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.8989         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7368         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3643         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.1634         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6677         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.1688         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.0238         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              119.6913         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              122.2461         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.5289         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.7906         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.6766         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             125.3831         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             115.1386         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            119.3238         -DE/DX =    0.0001              !
 ! A19   A(9,10,11)            122.2497         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.4614         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.2881         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4233         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6243         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9524         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6621         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2174         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1205         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.2729         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.0628         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6641         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           179.7545         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)            -0.2855         -DE/DX =    0.0001              !
 ! D3    D(19,1,2,3)            -0.1019         -DE/DX =    0.0001              !
 ! D4    D(19,1,2,6)           179.858          -DE/DX =    0.0001              !
 ! D5    D(2,1,14,15)          179.9708         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)           -0.0244         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)          -0.1745         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)         179.8303         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)            -0.1703         -DE/DX =   -0.0001              !
 ! D10   D(2,1,19,20)          179.7269         -DE/DX =   -0.0001              !
 ! D11   D(14,1,19,5)          179.9675         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.1352         -DE/DX =   -0.0001              !
 ! D13   D(1,2,3,4)              0.1623         -DE/DX =    0.0002              !
 ! D14   D(1,2,3,7)           -179.9233         -DE/DX =    0.0001              !
 ! D15   D(6,2,3,4)           -179.7978         -DE/DX =    0.0001              !
 ! D16   D(6,2,3,7)              0.1166         -DE/DX =    0.0001              !
 ! D17   D(2,3,4,5)              0.0476         -DE/DX =   -0.0004              !
 ! D18   D(2,3,4,9)            177.8319         -DE/DX =    0.0004              !
 ! D19   D(7,3,4,5)           -179.8672         -DE/DX =   -0.0003              !
 ! D20   D(7,3,4,9)             -2.0829         -DE/DX =    0.0005              !
 ! D21   D(3,4,5,8)           -179.5982         -DE/DX =    0.0003              !
 ! D22   D(3,4,5,19)            -0.3186         -DE/DX =    0.0004              !
 ! D23   D(9,4,5,8)              2.6776         -DE/DX =   -0.0005              !
 ! D24   D(9,4,5,19)          -178.0428         -DE/DX =   -0.0005              !
 ! D25   D(3,4,9,10)          -150.0001         -DE/DX =   -0.0024              !
 ! D26   D(3,4,9,12)            25.427          -DE/DX =   -0.0011              !
 ! D27   D(5,4,9,10)            27.6873         -DE/DX =   -0.0016              !
 ! D28   D(5,4,9,12)          -156.8857         -DE/DX =   -0.0003              !
 ! D29   D(4,5,19,1)             0.3862         -DE/DX =   -0.0002              !
 ! D30   D(4,5,19,20)         -179.5104         -DE/DX =   -0.0001              !
 ! D31   D(8,5,19,1)           179.6648         -DE/DX =   -0.0001              !
 ! D32   D(8,5,19,20)           -0.2318         -DE/DX =   -0.0001              !
 ! D33   D(4,9,10,11)           -2.3676         -DE/DX =    0.0007              !
 ! D34   D(4,9,10,13)          177.9779         -DE/DX =    0.0007              !
 ! D35   D(12,9,10,11)        -177.619          -DE/DX =   -0.0007              !
 ! D36   D(12,9,10,13)           2.7266         -DE/DX =   -0.0007              !
 ! D37   D(1,14,16,17)          -0.0322         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         179.9683         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        179.9728         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)         -0.0267         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.03193273 RMS(Int)=  0.04690649
 Iteration  2 RMS(Cart)=  0.01447708 RMS(Int)=  0.04412753
 Iteration  3 RMS(Cart)=  0.00654367 RMS(Int)=  0.04312329
 Iteration  4 RMS(Cart)=  0.00297525 RMS(Int)=  0.04272364
 Iteration  5 RMS(Cart)=  0.00135504 RMS(Int)=  0.04255388
 Iteration  6 RMS(Cart)=  0.00061744 RMS(Int)=  0.04247910
 Iteration  7 RMS(Cart)=  0.00028140 RMS(Int)=  0.04244556
 Iteration  8 RMS(Cart)=  0.00012825 RMS(Int)=  0.04243039
 Iteration  9 RMS(Cart)=  0.00005846 RMS(Int)=  0.04242350
 Iteration 10 RMS(Cart)=  0.00002664 RMS(Int)=  0.04242036
 Iteration 11 RMS(Cart)=  0.00001214 RMS(Int)=  0.04241893
 Iteration 12 RMS(Cart)=  0.00000554 RMS(Int)=  0.04241828
 Iteration 13 RMS(Cart)=  0.00000252 RMS(Int)=  0.04241798
 Iteration 14 RMS(Cart)=  0.00000115 RMS(Int)=  0.04241785
 Iteration 15 RMS(Cart)=  0.00000052 RMS(Int)=  0.04241779
 Iteration  1 RMS(Cart)=  0.03206902 RMS(Int)=  0.03022252
 Iteration  2 RMS(Cart)=  0.03221695 RMS(Int)=  0.02815519
 Iteration  3 RMS(Cart)=  0.02892865 RMS(Int)=  0.03197908
 Iteration  4 RMS(Cart)=  0.01590596 RMS(Int)=  0.03583053
 Iteration  5 RMS(Cart)=  0.00869235 RMS(Int)=  0.03829716
 Iteration  6 RMS(Cart)=  0.00473353 RMS(Int)=  0.03972568
 Iteration  7 RMS(Cart)=  0.00257263 RMS(Int)=  0.04052426
 Iteration  8 RMS(Cart)=  0.00139669 RMS(Int)=  0.04096391
 Iteration  9 RMS(Cart)=  0.00075782 RMS(Int)=  0.04120419
 Iteration 10 RMS(Cart)=  0.00041104 RMS(Int)=  0.04133502
 Iteration 11 RMS(Cart)=  0.00022291 RMS(Int)=  0.04140612
 Iteration 12 RMS(Cart)=  0.00012088 RMS(Int)=  0.04144471
 Iteration 13 RMS(Cart)=  0.00006554 RMS(Int)=  0.04146565
 Iteration 14 RMS(Cart)=  0.00003554 RMS(Int)=  0.04147701
 Iteration 15 RMS(Cart)=  0.00001927 RMS(Int)=  0.04148317
 Iteration 16 RMS(Cart)=  0.00001045 RMS(Int)=  0.04148651
 Iteration 17 RMS(Cart)=  0.00000566 RMS(Int)=  0.04148832
 Iteration 18 RMS(Cart)=  0.00000307 RMS(Int)=  0.04148930
 Iteration 19 RMS(Cart)=  0.00000167 RMS(Int)=  0.04148983
 Iteration 20 RMS(Cart)=  0.00000090 RMS(Int)=  0.04149012
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:31:32 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.288569   -1.393753    0.080888
      2          6           0       -1.027834   -0.871585   -0.014351
      3          6           0       -1.268834    0.504032    0.114798
      4          6           0       -0.217119    1.426339    0.383963
      5          6           0        1.105250    0.904056    0.412588
      6          1           0       -1.870141   -1.550306   -0.202780
      7          1           0       -2.295458    0.883037    0.016486
      8          1           0        1.950057    1.590788    0.555791
      9          6           0       -0.495331    2.900772    0.345817
     10          6           0        0.119804    3.770823   -0.482817
     11          1           0        0.997134    3.493165   -1.083897
     12          1           0       -1.462528    3.221301    0.763569
     13          1           0       -0.229573    4.805268   -0.589728
     14          6           0        0.600770   -2.853353   -0.046466
     15          1           0        1.669822   -3.099190    0.042004
     16          6           0       -0.280947   -3.847419   -0.251785
     17          1           0       -1.358513   -3.671837   -0.348751
     18          1           0        0.047037   -4.890444   -0.331962
     19          6           0        1.348665   -0.472470    0.290046
     20          1           0        2.379169   -0.849225    0.346584
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.419383   0.000000
     3  C    2.455248   1.402527   0.000000
     4  C    2.881058   2.469082   1.424501   0.000000
     5  C    2.461081   2.808065   2.425897   1.422062   0.000000
     6  H    2.182889   1.098020   2.163961   3.455019   3.905832
     7  H    3.444579   2.164838   1.098758   2.179383   3.423764
     8  H    3.448705   3.905916   3.425897   2.180188   1.098092
     9  C    4.373516   3.826743   2.529040   1.500937   2.559921
    10  C    5.197990   4.805048   3.599637   2.522188   3.160887
    11  H    5.073536   4.929044   3.937817   2.810836   2.992431
    12  H    4.983084   4.188775   2.800353   2.217439   3.476535
    13  H    6.256682   5.761506   4.480743   3.516447   4.243330
    14  C    1.498039   2.565304   3.846226   4.378353   3.818816
    15  H    2.194967   3.498963   4.650182   4.915067   4.059809
    16  C    2.540767   3.077305   4.477212   5.312323   4.993942
    17  H    2.843789   2.839469   4.202475   5.275514   5.252482
    18  H    3.529253   4.172224   5.570590   6.362709   5.937205
    19  C    1.419969   2.428929   2.799208   2.462920   1.403243
    20  H    2.176628   3.426141   3.897813   3.452578   2.168229
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.479946   0.000000
     8  H    5.003580   4.337760   0.000000
     9  C    4.690752   2.723999   2.782098   0.000000
    10  C    5.687944   3.797645   3.030030   1.349820   0.000000
    11  H    5.868069   4.343360   2.686201   2.149992   1.099136
    12  H    4.885510   2.592177   3.787807   1.101238   2.087876
    13  H    6.575296   4.474291   4.049183   2.138452   1.097074
    14  C    2.797815   4.727866   4.683341   5.870714   6.655933
    15  H    3.871730   5.619807   4.726352   6.385901   7.062228
    16  C    2.793684   5.148538   5.933267   6.777992   7.632273
    17  H    2.187228   4.664563   6.281724   6.665336   7.589241
    18  H    3.853412   6.240335   6.812926   7.839426   8.662886
    19  C    3.430060   3.897675   2.165486   3.844762   4.484747
    20  H    4.341653   4.996182   2.486276   4.724958   5.209364
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.088200   0.000000
    13  H    1.862962   2.420856   0.000000
    14  C    6.442955   6.466435   7.722635   0.000000
    15  H    6.721555   7.090901   8.153971   1.100515   0.000000
    16  C    7.497339   7.238362   8.659437   1.344525   2.109895
    17  H    7.578045   6.983082   8.555343   2.144780   3.106674
    18  H    8.470714   8.323424   9.703082   2.130227   2.445787
    19  C    4.211598   4.665938   5.578473   2.518172   2.657879
    20  H    4.776258   5.612637   6.297262   2.708085   2.378715
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096075   0.000000
    18  H    1.096313   1.860337   0.000000
    19  C    3.786753   4.239436   4.647539   0.000000
    20  H    4.052584   4.735071   4.714947   1.098671   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        1.406270    0.233401    0.026080
      2          6           0        0.843575   -1.069522    0.005713
      3          6           0       -0.540707   -1.258956    0.128020
      4          6           0       -1.432488   -0.164116    0.315780
      5          6           0       -0.868568    1.140527    0.269299
      6          1           0        1.497509   -1.942782   -0.118526
      7          1           0       -0.951004   -2.277471    0.088594
      8          1           0       -1.529804    2.013660    0.348123
      9          6           0       -2.914408   -0.398214    0.271926
     10          6           0       -3.752782    0.189844   -0.607466
     11          1           0       -3.438892    1.018202   -1.258154
     12          1           0       -3.271489   -1.326516    0.744656
     13          1           0       -4.796310   -0.133284   -0.708500
     14          6           0        2.876740    0.491361   -0.097593
     15          1           0        3.155443    1.555712   -0.072768
     16          6           0        3.844799   -0.432086   -0.231217
     17          1           0        3.636152   -1.507653   -0.262873
     18          1           0        4.898801   -0.142437   -0.315394
     19          6           0        0.516610    1.332761    0.153448
     20          1           0        0.925357    2.352564    0.150907
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3564450           0.6906718           0.6129347
 Leave Link  202 at Wed Apr  4 10:31:32 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.2191729277 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=      5 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 Wed Apr  4 10:31:32 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:31:32 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:31:32 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999812    0.018725    0.001142    0.004801 Ang=   2.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:31:32 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.218525151985    
 DIIS: error= 2.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.218525151985     IErMin= 1 ErrMin= 2.18D-02
 ErrMax= 2.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-02 BMatP= 2.51D-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
 Gap=     0.504 Goal=   None    Shift=    0.000
 GapD=    0.504 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=7.76D-03 MaxDP=1.57D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.298682287951     Delta-E=       -0.080157135967 Rises=F Damp=F
 DIIS: error= 2.34D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.298682287951     IErMin= 2 ErrMin= 2.34D-03
 ErrMax= 2.34D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 2.51D-02
 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02
 Coeff-Com: -0.967D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.944D-01 0.109D+01
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=9.08D-04 MaxDP=1.70D-02 DE=-8.02D-02 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.299770121814     Delta-E=       -0.001087833863 Rises=F Damp=F
 DIIS: error= 9.59D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299770121814     IErMin= 3 ErrMin= 9.59D-04
 ErrMax= 9.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-05 BMatP= 3.38D-04
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.59D-03
 Coeff-Com: -0.370D-01 0.374D+00 0.663D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.367D-01 0.370D+00 0.666D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=3.08D-04 MaxDP=5.67D-03 DE=-1.09D-03 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.299802802604     Delta-E=       -0.000032680790 Rises=F Damp=F
 DIIS: error= 8.41D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299802802604     IErMin= 4 ErrMin= 8.41D-04
 ErrMax= 8.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 5.60D-05
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03
 Coeff-Com: -0.590D-02 0.390D-01 0.443D+00 0.524D+00
 Coeff-En:   0.000D+00 0.000D+00 0.397D+00 0.603D+00
 Coeff:     -0.585D-02 0.387D-01 0.443D+00 0.524D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.47D-04 MaxDP=2.36D-03 DE=-3.27D-05 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299853527729     Delta-E=       -0.000050725125 Rises=F Damp=F
 DIIS: error= 1.89D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299853527729     IErMin= 5 ErrMin= 1.89D-04
 ErrMax= 1.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 3.62D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03
 Coeff-Com: -0.165D-02 0.531D-02 0.213D+00 0.282D+00 0.502D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.165D-02 0.530D-02 0.212D+00 0.281D+00 0.503D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=2.99D-05 MaxDP=5.69D-04 DE=-5.07D-05 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299854987626     Delta-E=       -0.000001459897 Rises=F Damp=F
 DIIS: error= 7.08D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299854987626     IErMin= 6 ErrMin= 7.08D-05
 ErrMax= 7.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.684D-03-0.747D-02-0.136D-02 0.142D-01 0.267D+00 0.727D+00
 Coeff:      0.684D-03-0.747D-02-0.136D-02 0.142D-01 0.267D+00 0.727D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=2.31D-04 DE=-1.46D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299855194259     Delta-E=       -0.000000206634 Rises=F Damp=F
 DIIS: error= 1.00D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299855194259     IErMin= 7 ErrMin= 1.00D-05
 ErrMax= 1.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.456D-03-0.427D-02-0.132D-01-0.961D-02 0.106D+00 0.376D+00
 Coeff-Com:  0.544D+00
 Coeff:      0.456D-03-0.427D-02-0.132D-01-0.961D-02 0.106D+00 0.376D+00
 Coeff:      0.544D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=3.08D-06 MaxDP=4.37D-05 DE=-2.07D-07 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299855213827     Delta-E=       -0.000000019568 Rises=F Damp=F
 DIIS: error= 2.90D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.299855213827     IErMin= 8 ErrMin= 2.90D-06
 ErrMax= 2.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-10 BMatP= 1.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-03-0.178D-02-0.623D-02-0.506D-02 0.412D-01 0.154D+00
 Coeff-Com:  0.264D+00 0.554D+00
 Coeff:      0.194D-03-0.178D-02-0.623D-02-0.506D-02 0.412D-01 0.154D+00
 Coeff:      0.264D+00 0.554D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=6.03D-07 MaxDP=1.24D-05 DE=-1.96D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.299855214525     Delta-E=       -0.000000000698 Rises=F Damp=F
 DIIS: error= 6.50D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.299855214525     IErMin= 9 ErrMin= 6.50D-07
 ErrMax= 6.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 5.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04-0.268D-03-0.105D-02-0.945D-03 0.533D-02 0.212D-01
 Coeff-Com:  0.467D-01 0.224D+00 0.705D+00
 Coeff:      0.300D-04-0.268D-03-0.105D-02-0.945D-03 0.533D-02 0.212D-01
 Coeff:      0.467D-01 0.224D+00 0.705D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=4.18D-06 DE=-6.98D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.299855214559     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 4.41D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -382.299855214559     IErMin=10 ErrMin= 4.41D-07
 ErrMax= 4.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 3.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.674D-05-0.569D-04-0.251D-03-0.263D-03 0.828D-03 0.372D-02
 Coeff-Com:  0.123D-01 0.105D+00 0.448D+00 0.430D+00
 Coeff:      0.674D-05-0.569D-04-0.251D-03-0.263D-03 0.828D-03 0.372D-02
 Coeff:      0.123D-01 0.105D+00 0.448D+00 0.430D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=7.37D-08 MaxDP=2.24D-06 DE=-3.33D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.299855214572     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 5.18D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -382.299855214572     IErMin=11 ErrMin= 5.18D-08
 ErrMax= 5.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-06-0.362D-06-0.230D-05-0.216D-04-0.103D-03-0.307D-03
 Coeff-Com:  0.235D-03 0.148D-01 0.838D-01 0.148D+00 0.754D+00
 Coeff:      0.145D-06-0.362D-06-0.230D-05-0.216D-04-0.103D-03-0.307D-03
 Coeff:      0.235D-03 0.148D-01 0.838D-01 0.148D+00 0.754D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=2.88D-07 DE=-1.34D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.299855214573     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.40D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -382.299855214573     IErMin=12 ErrMin= 1.40D-08
 ErrMax= 1.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-14 BMatP= 1.87D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.639D-06 0.585D-05 0.260D-04 0.160D-04-0.140D-03-0.550D-03
 Coeff-Com: -0.124D-02-0.405D-02-0.718D-02 0.217D-01 0.347D+00 0.644D+00
 Coeff:     -0.639D-06 0.585D-05 0.260D-04 0.160D-04-0.140D-03-0.550D-03
 Coeff:     -0.124D-02-0.405D-02-0.718D-02 0.217D-01 0.347D+00 0.644D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=4.30D-09 MaxDP=4.66D-08 DE=-7.96D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299855215     A.U. after   12 cycles
            NFock= 12  Conv=0.43D-08     -V/T= 2.0172
 KE= 3.758470427590D+02 PE=-1.777089954925D+03 EE= 5.727238840242D+02
 Leave Link  502 at Wed Apr  4 10:31:41 2018, MaxMem=    52428800 cpu:              33.7 elap:               8.5
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:31:41 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:31:41 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:31:43 2018, MaxMem=    52428800 cpu:               6.7 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-3.93806325D-02-2.67854253D-02-7.53027032D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000644483   -0.000783336    0.000044102
      2        6          -0.001027703    0.000529192   -0.000194326
      3        6          -0.003250651    0.002830377    0.008503808
      4        6           0.008620222   -0.008776000   -0.014153891
      5        6          -0.000503210    0.003569655    0.005043087
      6        1           0.000080742    0.000533343   -0.000255613
      7        1          -0.000329490   -0.000231448    0.000684137
      8        1           0.000198597    0.000408501    0.000517398
      9        6          -0.012902830    0.006921759   -0.019476182
     10        6           0.005277061   -0.004786345    0.007551493
     11        1          -0.000025940    0.000281502    0.002534099
     12        1           0.002501679   -0.000664220    0.008417202
     13        1          -0.000079360   -0.000158454    0.000872014
     14        6          -0.000274020   -0.000412614   -0.000037510
     15        1          -0.000045466   -0.000009126   -0.000002502
     16        6           0.000306346    0.000387871    0.000115057
     17        1           0.000054837    0.000027853    0.000044276
     18        1           0.000005311    0.000085020   -0.000007839
     19        6           0.000689382   -0.000008901   -0.000027044
     20        1           0.000060010    0.000255372   -0.000171764
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019476182 RMS     0.004604850
 Leave Link  716 at Wed Apr  4 10:31:43 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010032063 RMS     0.002219643
 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 = .15850D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00786   0.01440   0.01530   0.01831   0.01852
     Eigenvalues ---    0.01886   0.01925   0.01936   0.01949   0.01975
     Eigenvalues ---    0.02038   0.02391   0.02823   0.02825   0.03002
     Eigenvalues ---    0.04254   0.14961   0.15607   0.15929   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16018   0.19837   0.21990   0.21994   0.22791
     Eigenvalues ---    0.23527   0.24042   0.24977   0.32291   0.32636
     Eigenvalues ---    0.33637   0.33639   0.33828   0.33839   0.33945
     Eigenvalues ---    0.33950   0.34102   0.34103   0.34129   0.34189
     Eigenvalues ---    0.39144   0.39580   0.41976   0.42601   0.43629
     Eigenvalues ---    0.45439   0.56110   0.563021000.000001000.00000
     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=-4.10811520D-03 EMin= 7.85624660D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.04939346 RMS(Int)=  0.00685088
 Iteration  2 RMS(Cart)=  0.00959563 RMS(Int)=  0.00087553
 Iteration  3 RMS(Cart)=  0.00012270 RMS(Int)=  0.00086598
 Iteration  4 RMS(Cart)=  0.00000023 RMS(Int)=  0.00086598
 Iteration  1 RMS(Cart)=  0.00018260 RMS(Int)=  0.00008910
 Iteration  2 RMS(Cart)=  0.00010012 RMS(Int)=  0.00009952
 Iteration  3 RMS(Cart)=  0.00005490 RMS(Int)=  0.00011248
 Iteration  4 RMS(Cart)=  0.00003010 RMS(Int)=  0.00012108
 Iteration  5 RMS(Cart)=  0.00001651 RMS(Int)=  0.00012614
 Iteration  6 RMS(Cart)=  0.00000905 RMS(Int)=  0.00012901
 Iteration  7 RMS(Cart)=  0.00000496 RMS(Int)=  0.00013061
 Iteration  8 RMS(Cart)=  0.00000272 RMS(Int)=  0.00013149
 Iteration  9 RMS(Cart)=  0.00000149 RMS(Int)=  0.00013198
 Iteration 10 RMS(Cart)=  0.00000082 RMS(Int)=  0.00013225
 ITry= 1 IFail=0 DXMaxC= 3.17D-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        2.68225   0.00222   0.00000   0.00546   0.00535   2.68760
    R2        2.83088  -0.00008   0.00000   0.00029   0.00029   2.83117
    R3        2.68335   0.00139   0.00000   0.00181   0.00170   2.68506
    R4        2.65039  -0.00045   0.00000  -0.00058  -0.00058   2.64982
    R5        2.07496  -0.00035   0.00000  -0.00073  -0.00073   2.07422
    R6        2.69192  -0.00214   0.00000  -0.00649  -0.00638   2.68554
    R7        2.07635   0.00017   0.00000   0.00005   0.00005   2.07640
    R8        2.68731  -0.00234   0.00000  -0.00805  -0.00794   2.67937
    R9        2.83636   0.00254   0.00000   0.01451   0.01451   2.85087
   R10        2.07509   0.00048   0.00000   0.00074   0.00074   2.07583
   R11        2.65175  -0.00002   0.00000   0.00211   0.00210   2.65385
   R12        2.55079  -0.00738   0.00000  -0.01476  -0.01476   2.53603
   R13        2.08104   0.00080   0.00000   0.00175   0.00175   2.08279
   R14        2.07707  -0.00148   0.00000  -0.00399  -0.00399   2.07307
   R15        2.07317  -0.00021   0.00000  -0.00065  -0.00065   2.07252
   R16        2.07967  -0.00004   0.00000  -0.00015  -0.00015   2.07953
   R17        2.54078  -0.00063   0.00000  -0.00106  -0.00106   2.53972
   R18        2.07128  -0.00005   0.00000  -0.00017  -0.00017   2.07111
   R19        2.07173  -0.00008   0.00000  -0.00022  -0.00022   2.07151
   R20        2.07619  -0.00004   0.00000   0.00001   0.00001   2.07620
    A1        2.14841  -0.00025   0.00000  -0.00225  -0.00216   2.14624
    A2        2.05285   0.00051   0.00000   0.00473   0.00451   2.05736
    A3        2.08184  -0.00025   0.00000  -0.00235  -0.00226   2.07958
    A4        2.11065  -0.00016   0.00000   0.00076   0.00068   2.11133
    A5        2.08929   0.00046   0.00000   0.00082   0.00085   2.09014
    A6        2.08318  -0.00030   0.00000  -0.00153  -0.00150   2.08169
    A7        2.12418  -0.00240   0.00000  -0.01277  -0.01264   2.11154
    A8        2.08361   0.00098   0.00000   0.00521   0.00514   2.08876
    A9        2.07534   0.00143   0.00000   0.00760   0.00753   2.08287
   A10        2.04043   0.00476   0.00000   0.02295   0.02205   2.06248
   A11        2.08791  -0.00076   0.00000   0.00963   0.00826   2.09617
   A12        2.13372  -0.00313   0.00000  -0.01452  -0.01608   2.11764
   A13        2.08099   0.00071   0.00000   0.00062   0.00053   2.08152
   A14        2.11744  -0.00183   0.00000  -0.00923  -0.00910   2.10834
   A15        2.08451   0.00112   0.00000   0.00880   0.00872   2.09323
   A16        2.17040  -0.00103   0.00000  -0.00614  -0.01022   2.16018
   A17        2.02537  -0.00200   0.00000   0.00737   0.00300   2.02837
   A18        2.03254   0.00578   0.00000   0.05101   0.04715   2.07970
   A19        2.13724  -0.00052   0.00000  -0.00935  -0.00942   2.12782
   A20        2.12054  -0.00043   0.00000   0.00193   0.00186   2.12239
   A21        2.02539   0.00094   0.00000   0.00733   0.00726   2.03265
   A22        1.99683   0.00008   0.00000   0.00026   0.00025   1.99709
   A23        2.21016  -0.00013   0.00000  -0.00028  -0.00028   2.20988
   A24        2.07619   0.00004   0.00000   0.00002   0.00002   2.07622
   A25        2.14097  -0.00004   0.00000  -0.00030  -0.00030   2.14067
   A26        2.11576  -0.00001   0.00000  -0.00002  -0.00002   2.11574
   A27        2.02645   0.00005   0.00000   0.00032   0.00032   2.02677
   A28        2.11743  -0.00069   0.00000  -0.00269  -0.00278   2.11464
   A29        2.07754   0.00060   0.00000   0.00184   0.00188   2.07942
   A30        2.08817   0.00010   0.00000   0.00091   0.00095   2.08912
    D1        3.13921  -0.00007   0.00000  -0.00202  -0.00209   3.13712
    D2       -0.01428   0.00017   0.00000   0.00190   0.00192  -0.01236
    D3       -0.01662   0.00044   0.00000   0.00939   0.00928  -0.00735
    D4        3.11307   0.00069   0.00000   0.01331   0.01328   3.12635
    D5        3.13285   0.00023   0.00000   0.00248   0.00243   3.13528
    D6       -0.00852   0.00021   0.00000  -0.00003  -0.00008  -0.00860
    D7        0.00572  -0.00030   0.00000  -0.00918  -0.00913  -0.00340
    D8       -3.13565  -0.00032   0.00000  -0.01169  -0.01164   3.13590
    D9        0.01138  -0.00043   0.00000  -0.00918  -0.00920   0.00218
   D10       -3.11979  -0.00075   0.00000  -0.01591  -0.01575  -3.13554
   D11        3.13929   0.00007   0.00000   0.00178   0.00171   3.14101
   D12        0.00812  -0.00025   0.00000  -0.00495  -0.00484   0.00329
   D13       -0.03232   0.00114   0.00000   0.02023   0.02022  -0.01210
   D14        3.12015   0.00080   0.00000   0.01568   0.01585   3.13600
   D15        3.12114   0.00089   0.00000   0.01630   0.01621   3.13735
   D16       -0.00959   0.00056   0.00000   0.01176   0.01185   0.00226
   D17        0.08339  -0.00233   0.00000  -0.04689  -0.04743   0.03596
   D18        3.01058   0.00168   0.00000   0.04162   0.04277   3.05334
   D19       -3.06903  -0.00200   0.00000  -0.04238  -0.04309  -3.11212
   D20       -0.14183   0.00200   0.00000   0.04613   0.04710  -0.09473
   D21        3.07713   0.00197   0.00000   0.03792   0.03834   3.11547
   D22       -0.08837   0.00231   0.00000   0.04682   0.04731  -0.04106
   D23        0.15600  -0.00249   0.00000  -0.05645  -0.05632   0.09969
   D24       -3.00949  -0.00215   0.00000  -0.04755  -0.04735  -3.05684
   D25       -2.09440  -0.01003   0.00000   0.00000   0.00001  -2.09439
   D26        0.68384  -0.00008   0.00000   0.17742   0.17645   0.86029
   D27        0.82093  -0.00479   0.00000   0.09837   0.09807   0.91899
   D28       -2.68403   0.00516   0.00000   0.27578   0.27451  -2.40951
   D29        0.04296  -0.00118   0.00000  -0.02067  -0.02041   0.02254
   D30       -3.10912  -0.00085   0.00000  -0.01390  -0.01382  -3.12294
   D31       -3.12258  -0.00084   0.00000  -0.01187  -0.01150  -3.13408
   D32        0.00852  -0.00051   0.00000  -0.00509  -0.00491   0.00361
   D33       -0.18253   0.00254   0.00000   0.06577   0.06718  -0.11535
   D34        2.96468   0.00475   0.00000   0.08852   0.08993   3.05461
   D35       -2.95942  -0.00598   0.00000  -0.10405  -0.10545  -3.06487
   D36        0.18779  -0.00377   0.00000  -0.08129  -0.08270   0.10509
   D37       -0.00044  -0.00002   0.00000  -0.00127  -0.00127  -0.00171
   D38        3.14103  -0.00000   0.00000   0.00100   0.00100  -3.14116
   D39        3.14138  -0.00004   0.00000  -0.00388  -0.00388   3.13751
   D40       -0.00033  -0.00003   0.00000  -0.00161  -0.00161  -0.00195
         Item               Value     Threshold  Converged?
 Maximum Force            0.007375     0.000450     NO 
 RMS     Force            0.001585     0.000300     NO 
 Maximum Displacement     0.316740     0.001800     NO 
 RMS     Displacement     0.057253     0.001200     NO 
 Predicted change in Energy=-2.433434D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:31:43 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.287374   -1.392232    0.072423
      2          6           0       -1.032242   -0.875104   -0.045420
      3          6           0       -1.281171    0.500130    0.068564
      4          6           0       -0.224403    1.416511    0.319731
      5          6           0        1.096062    0.907664    0.407933
      6          1           0       -1.870070   -1.558211   -0.235695
      7          1           0       -2.308400    0.877164   -0.031304
      8          1           0        1.929352    1.603190    0.576853
      9          6           0       -0.495223    2.900607    0.325547
     10          6           0        0.099744    3.770709   -0.505069
     11          1           0        0.909651    3.467198   -1.179895
     12          1           0       -1.352535    3.236743    0.931180
     13          1           0       -0.181936    4.830455   -0.525305
     14          6           0        0.603481   -2.852668   -0.036139
     15          1           0        1.671284   -3.096277    0.070695
     16          6           0       -0.273933   -3.849602   -0.242307
     17          1           0       -1.350426   -3.676354   -0.353347
     18          1           0        0.056255   -4.892892   -0.306841
     19          6           0        1.344370   -0.470338    0.299894
     20          1           0        2.372767   -0.846692    0.388502
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422215   0.000000
     3  C    2.457923   1.402222   0.000000
     4  C    2.865679   2.457120   1.421125   0.000000
     5  C    2.460908   2.813088   2.435671   1.417862   0.000000
     6  H    2.185646   1.097632   2.162440   3.444661   3.910593
     7  H    3.449487   2.167769   1.098784   2.181092   3.432815
     8  H    3.452984   3.911547   3.432573   2.177067   1.098482
     9  C    4.370927   3.831710   2.538906   1.508615   2.551626
    10  C    5.198525   4.803774   3.596201   2.515475   3.165951
    11  H    5.056639   4.890150   3.893821   2.782135   3.017807
    12  H    4.985397   4.238352   2.870235   2.227061   3.419653
    13  H    6.268921   5.788498   4.506962   3.517229   4.229952
    14  C    1.498193   2.566405   3.847614   4.363247   3.818368
    15  H    2.195217   3.500878   4.653079   4.901113   4.059083
    16  C    2.540233   3.075944   4.475638   5.296252   4.993123
    17  H    2.842689   2.836030   4.198313   5.259110   5.251483
    18  H    3.528721   4.170825   5.569051   6.346647   5.936207
    19  C    1.420870   2.435438   2.808698   2.453903   1.404357
    20  H    2.178619   3.432663   3.907371   3.445593   2.169820
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.482934   0.000000
     8  H    5.009022   4.342293   0.000000
     9  C    4.699602   2.740305   2.761342   0.000000
    10  C    5.687716   3.794234   3.035813   1.342008   0.000000
    11  H    5.820060   4.287585   2.756897   2.135662   1.097022
    12  H    4.961958   2.721703   3.683046   1.102164   2.111172
    13  H    6.614282   4.516015   4.010926   2.132231   1.096729
    14  C    2.798909   4.731883   4.689175   5.868402   6.659036
    15  H    3.873075   5.624635   4.733687   6.381326   7.068008
    16  C    2.792519   5.150329   5.937881   6.777665   7.633990
    17  H    2.184125   4.664328   6.284569   6.666985   7.588462
    18  H    3.851737   6.241879   6.818247   7.838537   8.665977
    19  C    3.435541   3.907451   2.172195   3.840316   4.492609
    20  H    4.347130   5.006120   2.496801   4.719277   5.223551
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.102779   0.000000
    13  H    1.865079   2.455925   0.000000
    14  C    6.429823   6.468588   7.738639   0.000000
    15  H    6.724825   7.070436   8.162274   1.100437   0.000000
    16  C    7.470977   7.263384   8.685156   1.343964   2.109346
    17  H    7.538002   7.031425   8.588407   2.144023   3.105967
    18  H    8.448764   8.343162   9.728717   2.129613   2.445133
    19  C    4.228824   4.627555   5.577541   2.517405   2.656118
    20  H    4.817699   5.553991   6.292181   2.708252   2.377754
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095984   0.000000
    18  H    1.096195   1.860343   0.000000
    19  C    3.785804   4.238772   4.646111   0.000000
    20  H    4.052210   4.734922   4.713965   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= 2.36D-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        1.404387    0.234219    0.020743
      2          6           0        0.844801   -1.073138    0.001296
      3          6           0       -0.539065   -1.267491    0.116923
      4          6           0       -1.422247   -0.164925    0.271627
      5          6           0       -0.870605    1.141183    0.261355
      6          1           0        1.501523   -1.945163   -0.113091
      7          1           0       -0.949081   -2.286651    0.094004
      8          1           0       -1.539670    2.007387    0.354657
      9          6           0       -2.914526   -0.386181    0.279768
     10          6           0       -3.755731    0.168568   -0.606580
     11          1           0       -3.418476    0.911845   -1.339557
     12          1           0       -3.285257   -1.181145    0.947117
     13          1           0       -4.824013   -0.079336   -0.618072
     14          6           0        2.875585    0.493171   -0.093709
     15          1           0        3.153539    1.557635   -0.068786
     16          6           0        3.844787   -0.429731   -0.216750
     17          1           0        3.636906   -1.505467   -0.244269
     18          1           0        4.899111   -0.139722   -0.293814
     19          6           0        0.515945    1.335301    0.151740
     20          1           0        0.925436    2.354751    0.163333
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3685669           0.6906281           0.6131050
 Leave Link  202 at Wed Apr  4 10:31:43 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.2709998267 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=      5 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 Wed Apr  4 10:31:43 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:31:43 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:31:43 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.004294   -0.000006   -0.000115 Ang=   0.49 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.200320706992    
 Leave Link  401 at Wed Apr  4 10:31:44 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.294719004871    
 DIIS: error= 5.95D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.294719004871     IErMin= 1 ErrMin= 5.95D-03
 ErrMax= 5.95D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.87D-03
 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.95D-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=3.92D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302247443097     Delta-E=       -0.007528438226 Rises=F Damp=F
 DIIS: error= 9.08D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302247443097     IErMin= 2 ErrMin= 9.08D-04
 ErrMax= 9.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-05 BMatP= 1.87D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.08D-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=-7.53D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302368963092     Delta-E=       -0.000121519995 Rises=F Damp=F
 DIIS: error= 7.91D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302368963092     IErMin= 3 ErrMin= 7.91D-04
 ErrMax= 7.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 3.80D-05
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.91D-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=2.44D-03 DE=-1.22D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302399674168     Delta-E=       -0.000030711076 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302399674168     IErMin= 4 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 2.53D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com: -0.907D-02 0.611D-01 0.157D+00 0.791D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.906D-02 0.610D-01 0.157D+00 0.791D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.50D-05 MaxDP=4.69D-04 DE=-3.07D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302400442391     Delta-E=       -0.000000768223 Rises=F Damp=F
 DIIS: error= 9.41D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302400442391     IErMin= 5 ErrMin= 9.41D-05
 ErrMax= 9.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 8.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-03-0.593D-02 0.702D-01 0.485D+00 0.451D+00
 Coeff:     -0.194D-03-0.593D-02 0.702D-01 0.485D+00 0.451D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=2.50D-04 DE=-7.68D-07 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.302400727932     Delta-E=       -0.000000285541 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302400727932     IErMin= 6 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 2.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.716D-03-0.716D-02 0.855D-02 0.833D-01 0.151D+00 0.764D+00
 Coeff:      0.716D-03-0.716D-02 0.855D-02 0.833D-01 0.151D+00 0.764D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=2.86D-05 DE=-2.86D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.302403284874     Delta-E=       -0.000002556942 Rises=F Damp=F
 DIIS: error= 5.34D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302403284874     IErMin= 1 ErrMin= 5.34D-06
 ErrMax= 5.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.22D-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=2.86D-05 DE=-2.56D-06 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302403281546     Delta-E=        0.000000003327 Rises=F Damp=F
 DIIS: error= 1.00D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302403284874     IErMin= 1 ErrMin= 5.34D-06
 ErrMax= 1.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 1.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.641D+00 0.359D+00
 Coeff:      0.641D+00 0.359D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=3.14D-05 DE= 3.33D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302403286490     Delta-E=       -0.000000004943 Rises=F Damp=F
 DIIS: error= 6.35D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302403286490     IErMin= 3 ErrMin= 6.35D-07
 ErrMax= 6.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 1.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D+00 0.171D+00 0.547D+00
 Coeff:      0.282D+00 0.171D+00 0.547D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=3.06D-06 DE=-4.94D-09 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302403286520     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 2.71D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302403286520     IErMin= 4 ErrMin= 2.71D-07
 ErrMax= 2.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-12 BMatP= 2.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-01 0.164D-01 0.284D+00 0.681D+00
 Coeff:      0.181D-01 0.164D-01 0.284D+00 0.681D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=5.15D-08 MaxDP=9.47D-07 DE=-3.02D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302403286522     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 8.20D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302403286522     IErMin= 5 ErrMin= 8.20D-08
 ErrMax= 8.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-13 BMatP= 4.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.579D-02-0.966D-03 0.110D+00 0.342D+00 0.554D+00
 Coeff:     -0.579D-02-0.966D-03 0.110D+00 0.342D+00 0.554D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=3.08D-07 DE=-2.39D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.302403286522     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 2.79D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.302403286522     IErMin= 6 ErrMin= 2.79D-08
 ErrMax= 2.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-14 BMatP= 3.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.544D-02-0.226D-02 0.402D-01 0.147D+00 0.341D+00 0.480D+00
 Coeff:     -0.544D-02-0.226D-02 0.402D-01 0.147D+00 0.341D+00 0.480D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=4.88D-09 MaxDP=8.99D-08 DE= 7.96D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302403287     A.U. after   12 cycles
            NFock= 12  Conv=0.49D-08     -V/T= 2.0172
 KE= 3.758532674423D+02 PE=-1.777206926280D+03 EE= 5.727802557241D+02
 Leave Link  502 at Wed Apr  4 10:31:50 2018, MaxMem=    52428800 cpu:              23.3 elap:               5.9
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:31:50 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:31:50 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:31:51 2018, MaxMem=    52428800 cpu:               6.7 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.02218662D-02-1.51905398D-02-2.72211482D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000235560    0.000291330    0.000198598
      2        6           0.000463653   -0.000613738   -0.000088928
      3        6          -0.000877352    0.000781355    0.005641552
      4        6           0.004447379   -0.000589753   -0.007254218
      5        6          -0.000372171    0.000591102    0.001412064
      6        1           0.000065668   -0.000099793   -0.000059736
      7        1           0.000125348   -0.000049209    0.000042045
      8        1           0.000025245   -0.000177345   -0.000049380
      9        6          -0.009258746    0.000277484   -0.006480351
     10        6           0.004352505    0.000133822    0.005109923
     11        1          -0.000033274    0.000092924    0.000012480
     12        1           0.001453913   -0.000222977    0.001668782
     13        1           0.000067717    0.000043780   -0.000040372
     14        6          -0.000068623   -0.000086118    0.000032112
     15        1           0.000022980    0.000027039   -0.000112748
     16        6          -0.000036099   -0.000047461    0.000117045
     17        1           0.000021295   -0.000015641   -0.000104814
     18        1          -0.000009779   -0.000005701   -0.000006548
     19        6          -0.000138739   -0.000311947    0.000071827
     20        1          -0.000015360   -0.000019153   -0.000109332
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009258746 RMS     0.002188296
 Leave Link  716 at Wed Apr  4 10:31:51 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.005990082 RMS     0.000998676
 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 = .34051D-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 1.2405D+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 ---    0.00786   0.01314   0.01531   0.01830   0.01852
     Eigenvalues ---    0.01884   0.01927   0.01936   0.01941   0.01973
     Eigenvalues ---    0.01983   0.02318   0.02818   0.02825   0.03012
     Eigenvalues ---    0.04257   0.15124   0.15832   0.15953   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16007
     Eigenvalues ---    0.16030   0.19961   0.21995   0.22013   0.22900
     Eigenvalues ---    0.23718   0.24290   0.24983   0.32232   0.32630
     Eigenvalues ---    0.33637   0.33656   0.33829   0.33840   0.33946
     Eigenvalues ---    0.33956   0.34102   0.34103   0.34129   0.34187
     Eigenvalues ---    0.39200   0.39652   0.41979   0.42604   0.43644
     Eigenvalues ---    0.45479   0.55846   0.562821000.000001000.00000
     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=-1.07887246D-04 EMin= 7.85608640D-03
 Quartic linear search produced a step of  0.35242.
 Iteration  1 RMS(Cart)=  0.02963566 RMS(Int)=  0.00108512
 Iteration  2 RMS(Cart)=  0.00100584 RMS(Int)=  0.00046909
 Iteration  3 RMS(Cart)=  0.00000055 RMS(Int)=  0.00046909
 Iteration  1 RMS(Cart)=  0.00008603 RMS(Int)=  0.00004235
 Iteration  2 RMS(Cart)=  0.00004728 RMS(Int)=  0.00004730
 Iteration  3 RMS(Cart)=  0.00002599 RMS(Int)=  0.00005348
 Iteration  4 RMS(Cart)=  0.00001428 RMS(Int)=  0.00005758
 Iteration  5 RMS(Cart)=  0.00000785 RMS(Int)=  0.00006001
 Iteration  6 RMS(Cart)=  0.00000432 RMS(Int)=  0.00006139
 Iteration  7 RMS(Cart)=  0.00000237 RMS(Int)=  0.00006216
 Iteration  8 RMS(Cart)=  0.00000130 RMS(Int)=  0.00006258
 Iteration  9 RMS(Cart)=  0.00000072 RMS(Int)=  0.00006282
 ITry= 1 IFail=0 DXMaxC= 1.31D-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        2.68760  -0.00045   0.00189  -0.00325  -0.00143   2.68617
    R2        2.83117   0.00012   0.00010   0.00048   0.00058   2.83175
    R3        2.68506  -0.00011   0.00060  -0.00169  -0.00117   2.68389
    R4        2.64982   0.00057  -0.00020   0.00189   0.00168   2.65150
    R5        2.07422   0.00002  -0.00026   0.00046   0.00020   2.07443
    R6        2.68554  -0.00061  -0.00225   0.00016  -0.00202   2.68352
    R7        2.07640  -0.00014   0.00002  -0.00070  -0.00069   2.07571
    R8        2.67937  -0.00029  -0.00280   0.00108  -0.00165   2.67773
    R9        2.85087   0.00093   0.00511   0.00140   0.00652   2.85738
   R10        2.07583  -0.00010   0.00026  -0.00091  -0.00065   2.07518
   R11        2.65385   0.00031   0.00074   0.00097   0.00171   2.65556
   R12        2.53603  -0.00103  -0.00520   0.00224  -0.00297   2.53306
   R13        2.08279  -0.00028   0.00062  -0.00194  -0.00133   2.08146
   R14        2.07307  -0.00006  -0.00141   0.00122  -0.00019   2.07288
   R15        2.07252   0.00003  -0.00023   0.00030   0.00007   2.07259
   R16        2.07953   0.00001  -0.00005   0.00006   0.00001   2.07954
   R17        2.53972   0.00007  -0.00037   0.00054   0.00016   2.53989
   R18        2.07111  -0.00001  -0.00006   0.00001  -0.00005   2.07106
   R19        2.07151   0.00000  -0.00008   0.00009   0.00001   2.07152
   R20        2.07620  -0.00002   0.00000   0.00000   0.00001   2.07621
    A1        2.14624  -0.00008  -0.00076   0.00021  -0.00051   2.14574
    A2        2.05736   0.00000   0.00159  -0.00113   0.00034   2.05770
    A3        2.07958   0.00008  -0.00080   0.00092   0.00016   2.07974
    A4        2.11133  -0.00003   0.00024  -0.00020   0.00001   2.11134
    A5        2.09014  -0.00011   0.00030  -0.00168  -0.00136   2.08878
    A6        2.08169   0.00013  -0.00053   0.00188   0.00137   2.08305
    A7        2.11154  -0.00008  -0.00446   0.00343  -0.00092   2.11062
    A8        2.08876   0.00004   0.00181  -0.00118   0.00057   2.08933
    A9        2.08287   0.00004   0.00265  -0.00223   0.00036   2.08323
   A10        2.06248   0.00028   0.00777  -0.00522   0.00203   2.06451
   A11        2.09617  -0.00015   0.00291   0.00073   0.00281   2.09898
   A12        2.11764   0.00014  -0.00567   0.00576  -0.00079   2.11685
   A13        2.08152   0.00026   0.00019   0.00078   0.00090   2.08241
   A14        2.10834  -0.00020  -0.00321   0.00189  -0.00121   2.10713
   A15        2.09323  -0.00006   0.00307  -0.00263   0.00038   2.09361
   A16        2.16018   0.00062  -0.00360   0.00629   0.00041   2.16059
   A17        2.02837  -0.00082   0.00106   0.00099  -0.00031   2.02807
   A18        2.07970   0.00090   0.01662  -0.00482   0.00959   2.08928
   A19        2.12782   0.00005  -0.00332   0.00176  -0.00160   2.12622
   A20        2.12239   0.00006   0.00065   0.00146   0.00207   2.12447
   A21        2.03265  -0.00011   0.00256  -0.00279  -0.00028   2.03237
   A22        1.99709  -0.00006   0.00009  -0.00046  -0.00037   1.99672
   A23        2.20988   0.00008  -0.00010   0.00057   0.00047   2.21035
   A24        2.07622  -0.00002   0.00001  -0.00010  -0.00010   2.07612
   A25        2.14067   0.00003  -0.00011   0.00023   0.00012   2.14080
   A26        2.11574  -0.00000  -0.00001   0.00004   0.00003   2.11577
   A27        2.02677  -0.00002   0.00011  -0.00026  -0.00015   2.02662
   A28        2.11464   0.00006  -0.00098   0.00119   0.00018   2.11482
   A29        2.07942  -0.00007   0.00066  -0.00146  -0.00079   2.07863
   A30        2.08912   0.00001   0.00033   0.00026   0.00061   2.08973
    D1        3.13712   0.00000  -0.00074   0.00204   0.00127   3.13840
    D2       -0.01236   0.00015   0.00068   0.00316   0.00385  -0.00852
    D3       -0.00735   0.00017   0.00327  -0.00313   0.00010  -0.00725
    D4        3.12635   0.00032   0.00468  -0.00201   0.00267   3.12902
    D5        3.13528   0.00005   0.00086  -0.00613  -0.00529   3.12998
    D6       -0.00860   0.00010  -0.00003  -0.00218  -0.00222  -0.01082
    D7       -0.00340  -0.00012  -0.00322  -0.00090  -0.00410  -0.00750
    D8        3.13590  -0.00007  -0.00410   0.00306  -0.00103   3.13487
    D9        0.00218  -0.00019  -0.00324   0.00210  -0.00116   0.00102
   D10       -3.13554  -0.00028  -0.00555   0.00461  -0.00088  -3.13642
   D11        3.14101  -0.00003   0.00060  -0.00287  -0.00229   3.13871
   D12        0.00329  -0.00012  -0.00170  -0.00035  -0.00201   0.00127
   D13       -0.01210   0.00052   0.00712   0.00195   0.00908  -0.00302
   D14        3.13600   0.00035   0.00559  -0.00149   0.00417   3.14017
   D15        3.13735   0.00037   0.00571   0.00085   0.00653  -3.13931
   D16        0.00226   0.00020   0.00417  -0.00259   0.00162   0.00388
   D17        0.03596  -0.00116  -0.01671   0.00020  -0.01674   0.01922
   D18        3.05334   0.00130   0.01507   0.01197   0.02752   3.08087
   D19       -3.11212  -0.00099  -0.01519   0.00363  -0.01185  -3.12397
   D20       -0.09473   0.00148   0.01660   0.01540   0.03241  -0.06232
   D21        3.11547   0.00096   0.01351  -0.00394   0.00974   3.12521
   D22       -0.04106   0.00114   0.01667  -0.00121   0.01566  -0.02540
   D23        0.09969  -0.00152  -0.01985  -0.01547  -0.03527   0.06442
   D24       -3.05684  -0.00133  -0.01669  -0.01274  -0.02935  -3.08618
   D25       -2.09439  -0.00599   0.00000   0.00000  -0.00000  -2.09439
   D26        0.86029  -0.00154   0.06219   0.01472   0.07639   0.93668
   D27        0.91899  -0.00344   0.03456   0.01134   0.04582   0.96482
   D28       -2.40951   0.00102   0.09675   0.02606   0.12221  -2.28730
   D29        0.02254  -0.00049  -0.00719   0.00014  -0.00695   0.01559
   D30       -3.12294  -0.00039  -0.00487  -0.00239  -0.00723  -3.13018
   D31       -3.13408  -0.00030  -0.00405   0.00292  -0.00099  -3.13507
   D32        0.00361  -0.00020  -0.00173   0.00039  -0.00127   0.00235
   D33       -0.11535   0.00220   0.02368   0.02491   0.04923  -0.06612
   D34        3.05461   0.00222   0.03169   0.00633   0.03867   3.09327
   D35       -3.06487  -0.00221  -0.03716   0.00915  -0.02866  -3.09353
   D36        0.10509  -0.00218  -0.02915  -0.00943  -0.03922   0.06587
   D37       -0.00171   0.00006  -0.00045   0.00209   0.00164  -0.00007
   D38       -3.14116  -0.00003   0.00035  -0.00248  -0.00213   3.13990
   D39        3.13751   0.00012  -0.00137   0.00620   0.00484  -3.14084
   D40       -0.00195   0.00002  -0.00057   0.00164   0.00107  -0.00088
         Item               Value     Threshold  Converged?
 Maximum Force            0.001659     0.000450     NO 
 RMS     Force            0.000341     0.000300     NO 
 Maximum Displacement     0.131445     0.001800     NO 
 RMS     Displacement     0.029518     0.001200     NO 
 Predicted change in Energy=-2.238131D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:31:51 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.286996   -1.395258    0.073602
      2          6           0       -1.030085   -0.877811   -0.060895
      3          6           0       -1.278951    0.499162    0.042722
      4          6           0       -0.222253    1.415384    0.288660
      5          6           0        1.095057    0.906079    0.403405
      6          1           0       -1.866063   -1.562665   -0.253623
      7          1           0       -2.304721    0.876666   -0.065974
      8          1           0        1.926958    1.601311    0.578064
      9          6           0       -0.494691    2.902380    0.319531
     10          6           0        0.084923    3.783845   -0.507417
     11          1           0        0.851740    3.480577   -1.230783
     12          1           0       -1.293177    3.236437    1.000738
     13          1           0       -0.171016    4.850096   -0.485053
     14          6           0        0.602270   -2.856890   -0.025061
     15          1           0        1.669284   -3.100580    0.089266
     16          6           0       -0.274154   -3.854243   -0.233956
     17          1           0       -1.349299   -3.680736   -0.356772
     18          1           0        0.055982   -4.897913   -0.292395
     19          6           0        1.342345   -0.473882    0.306892
     20          1           0        2.368854   -0.851960    0.409050
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421458   0.000000
     3  C    2.458043   1.403113   0.000000
     4  C    2.864489   2.456323   1.420056   0.000000
     5  C    2.461277   2.813195   2.435485   1.416991   0.000000
     6  H    2.184209   1.097739   2.164175   3.444555   3.910834
     7  H    3.449365   2.168620   1.098421   2.180059   3.432153
     8  H    3.453026   3.911319   3.432080   2.176564   1.098140
     9  C    4.375068   3.836824   2.543058   1.512063   2.553342
    10  C    5.215509   4.813903   3.598881   2.517480   3.183003
    11  H    5.078792   4.889319   3.879496   2.779782   3.059054
    12  H    4.980877   4.257149   2.900116   2.229387   3.389844
    13  H    6.286996   5.807480   4.520696   3.521151   4.236457
    14  C    1.498498   2.565661   3.847943   4.362405   3.819209
    15  H    2.195242   3.499977   4.653214   4.900163   4.059770
    16  C    2.540883   3.075798   4.476417   5.295733   4.994160
    17  H    2.843606   2.836518   4.199535   5.259017   5.252773
    18  H    3.529293   4.170654   5.569809   6.346082   5.937183
    19  C    1.420253   2.434512   2.808522   2.453085   1.405261
    20  H    2.177574   3.431370   3.907200   3.445167   2.171012
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485551   0.000000
     8  H    5.008938   4.341314   0.000000
     9  C    4.705932   2.743783   2.761160   0.000000
    10  C    5.697011   3.789059   3.055294   1.340439   0.000000
    11  H    5.811677   4.254454   2.821287   2.133228   1.096922
    12  H    4.993296   2.780219   3.636146   1.101461   2.115028
    13  H    6.637036   4.529511   4.010775   2.132069   1.096765
    14  C    2.796413   4.731987   4.689788   5.872926   6.678299
    15  H    3.870586   5.624526   4.734247   6.385244   7.089537
    16  C    2.790322   5.151012   5.938631   6.782842   7.651413
    17  H    2.182639   4.665545   6.285523   6.672718   7.602609
    18  H    3.849629   6.242592   6.818956   7.843614   8.684469
    19  C    3.434168   3.906930   2.172955   3.843697   4.513585
    20  H    4.344970   5.005607   2.498475   4.722603   5.248519
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.104828   0.000000
    13  H    1.864865   2.463882   0.000000
    14  C    6.455965   6.463251   7.759329   0.000000
    15  H    6.761844   7.054413   8.181063   1.100443   0.000000
    16  C    7.487382   7.269156   8.708571   1.344050   2.109367
    17  H    7.542737   7.049346   8.612775   2.144149   3.106022
    18  H    8.468347   8.346262   9.752555   2.129712   2.445161
    19  C    4.271169   4.603680   5.591259   2.517266   2.655897
    20  H    4.874584   5.520467   6.305854   2.707215   2.376542
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095959   0.000000
    18  H    1.096199   1.860237   0.000000
    19  C    3.785819   4.239022   4.646066   0.000000
    20  H    4.051253   4.734250   4.712869   1.098681   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        1.407107    0.234273    0.020463
      2          6           0        0.846406   -1.071770    0.000223
      3          6           0       -0.539016   -1.264549    0.110535
      4          6           0       -1.420853   -0.160163    0.249285
      5          6           0       -0.868121    1.144579    0.249743
      6          1           0        1.504067   -1.943988   -0.108162
      7          1           0       -0.950188   -2.282925    0.091127
      8          1           0       -1.536144    2.011435    0.340389
      9          6           0       -2.916436   -0.379393    0.288059
     10          6           0       -3.770950    0.151310   -0.597906
     11          1           0       -3.435949    0.838637   -1.384414
     12          1           0       -3.282936   -1.101062    1.035113
     13          1           0       -4.845414   -0.066170   -0.564380
     14          6           0        2.879346    0.490802   -0.089990
     15          1           0        3.158140    1.555160   -0.070219
     16          6           0        3.848078   -0.433464   -0.207300
     17          1           0        3.639218   -1.509006   -0.233998
     18          1           0        4.902786   -0.144674   -0.283735
     19          6           0        0.520175    1.336335    0.146682
     20          1           0        0.932001    2.354832    0.159519
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3916793           0.6883726           0.6115427
 Leave Link  202 at Wed Apr  4 10:31:52 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0865926845 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=      5 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 Wed Apr  4 10:31:52 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:31:52 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:31:52 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999993    0.003763   -0.000226    0.000088 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.200682948830    
 Leave Link  401 at Wed Apr  4 10:31:52 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.300849668553    
 DIIS: error= 2.84D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.300849668553     IErMin= 1 ErrMin= 2.84D-03
 ErrMax= 2.84D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-04 BMatP= 4.51D-04
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-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=1.14D-03 MaxDP=1.91D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302610720367     Delta-E=       -0.001761051814 Rises=F Damp=F
 DIIS: error= 4.44D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302610720367     IErMin= 2 ErrMin= 4.44D-04
 ErrMax= 4.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-06 BMatP= 4.51D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-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=1.77D-04 MaxDP=2.90D-03 DE=-1.76D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302642949352     Delta-E=       -0.000032228985 Rises=F Damp=F
 DIIS: error= 2.04D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302642949352     IErMin= 3 ErrMin= 2.04D-04
 ErrMax= 2.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 7.82D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
 Coeff-Com: -0.667D-01 0.548D+00 0.519D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.665D-01 0.547D+00 0.520D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.51D-05 MaxDP=7.78D-04 DE=-3.22D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302644324082     Delta-E=       -0.000001374731 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302644324082     IErMin= 4 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 1.41D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.404D-02 0.213D-01 0.331D+00 0.652D+00
 Coeff-En:   0.000D+00 0.000D+00 0.229D+00 0.771D+00
 Coeff:     -0.403D-02 0.213D-01 0.330D+00 0.652D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.32D-05 MaxDP=2.92D-04 DE=-1.37D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302644755514     Delta-E=       -0.000000431431 Rises=F Damp=F
 DIIS: error= 2.00D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302644755514     IErMin= 5 ErrMin= 2.00D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 3.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.719D-03-0.123D-01 0.151D+00 0.339D+00 0.521D+00
 Coeff:      0.719D-03-0.123D-01 0.151D+00 0.339D+00 0.521D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.55D-06 MaxDP=6.70D-05 DE=-4.31D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.302645169819     Delta-E=       -0.000000414306 Rises=F Damp=F
 DIIS: error= 6.90D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302645169819     IErMin= 1 ErrMin= 6.90D-06
 ErrMax= 6.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.42D-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=3.55D-06 MaxDP=6.70D-05 DE=-4.14D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302645166481     Delta-E=        0.000000003339 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302645169819     IErMin= 1 ErrMin= 6.90D-06
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 1.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.625D+00 0.375D+00
 Coeff:      0.625D+00 0.375D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=2.75D-05 DE= 3.34D-09 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302645171847     Delta-E=       -0.000000005366 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302645171847     IErMin= 3 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-11 BMatP= 1.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.280D+00 0.185D+00 0.535D+00
 Coeff:      0.280D+00 0.185D+00 0.535D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.84D-07 MaxDP=3.13D-06 DE=-5.37D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302645171895     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 4.88D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302645171895     IErMin= 4 ErrMin= 4.88D-07
 ErrMax= 4.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-12 BMatP= 4.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-01 0.308D-01 0.313D+00 0.622D+00
 Coeff:      0.342D-01 0.308D-01 0.313D+00 0.622D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=6.76D-08 MaxDP=1.22D-06 DE=-4.85D-11 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302645171901     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 6.52D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302645171901     IErMin= 5 ErrMin= 6.52D-08
 ErrMax= 6.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-13 BMatP= 8.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-02 0.605D-03 0.976D-01 0.275D+00 0.631D+00
 Coeff:     -0.486D-02 0.605D-03 0.976D-01 0.275D+00 0.631D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.45D-07 DE=-5.46D-12 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302645171907     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.94D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302645171907     IErMin= 6 ErrMin= 1.94D-08
 ErrMax= 1.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-14 BMatP= 3.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.504D-02-0.177D-02 0.272D-01 0.997D-01 0.331D+00 0.549D+00
 Coeff:     -0.504D-02-0.177D-02 0.272D-01 0.997D-01 0.331D+00 0.549D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=5.39D-09 MaxDP=1.16D-07 DE=-6.14D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302645172     A.U. after   11 cycles
            NFock= 11  Conv=0.54D-08     -V/T= 2.0172
 KE= 3.758534175653D+02 PE=-1.776840552879D+03 EE= 5.725978974573D+02
 Leave Link  502 at Wed Apr  4 10:31:58 2018, MaxMem=    52428800 cpu:              22.3 elap:               5.6
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:31:58 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:31:58 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:32:00 2018, MaxMem=    52428800 cpu:               6.7 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.00351014D-02-9.78403457D-03-1.39524646D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000085393   -0.000092867   -0.000086398
      2        6          -0.000293993   -0.000026537    0.000059453
      3        6          -0.000554492   -0.000282666    0.004149354
      4        6           0.002494043    0.000722671   -0.004678983
      5        6          -0.000045792   -0.000219115    0.000039608
      6        1          -0.000016373    0.000103472    0.000035319
      7        1          -0.000135230   -0.000021854   -0.000043499
      8        1           0.000216258   -0.000005093    0.000026616
      9        6          -0.005073690   -0.001092497   -0.003189320
     10        6           0.003353861    0.000378330    0.003338356
     11        1           0.000081407    0.000153705    0.000016567
     12        1          -0.000078518   -0.000025772    0.000339759
     13        1          -0.000086921   -0.000024549   -0.000099550
     14        6          -0.000065954   -0.000147125   -0.000120115
     15        1          -0.000000098   -0.000012029    0.000078428
     16        6           0.000103868    0.000142309   -0.000067212
     17        1          -0.000021530   -0.000015958    0.000054279
     18        1           0.000001920    0.000000124    0.000037994
     19        6           0.000182336    0.000360522    0.000070103
     20        1           0.000024290    0.000104929    0.000039242
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005073690 RMS     0.001332725
 Leave Link  716 at Wed Apr  4 10:32:00 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004453182 RMS     0.000708536
 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 = .11357D-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= -2.42D-04 DEPred=-2.24D-04 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 1.85D-01 DXNew= 1.4270D+00 5.5626D-01
 Trust test= 1.08D+00 RLast= 1.85D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
     Eigenvalues ---    0.00786   0.01181   0.01527   0.01830   0.01847
     Eigenvalues ---    0.01884   0.01925   0.01935   0.01949   0.01971
     Eigenvalues ---    0.01998   0.02301   0.02814   0.02826   0.03015
     Eigenvalues ---    0.04269   0.15220   0.15835   0.15978   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16010
     Eigenvalues ---    0.16043   0.19999   0.21995   0.22015   0.22929
     Eigenvalues ---    0.23744   0.24372   0.24985   0.32342   0.32648
     Eigenvalues ---    0.33638   0.33683   0.33829   0.33850   0.33946
     Eigenvalues ---    0.33969   0.34102   0.34103   0.34129   0.34187
     Eigenvalues ---    0.39190   0.39656   0.41998   0.42659   0.43636
     Eigenvalues ---    0.45577   0.55732   0.562981000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-8.65275091D-06.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -2.42D-04 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1763412106D-02 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 8.41D-03 Info=           0 Equed=N FErr=  1.01D-15 BErr=  0.00D+00
 DidBck=F Rises=F RFO-DIIS coefs:    1.05992   -0.05992
 Iteration  1 RMS(Cart)=  0.00399737 RMS(Int)=  0.00001275
 Iteration  2 RMS(Cart)=  0.00001037 RMS(Int)=  0.00001045
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001045
 Iteration  1 RMS(Cart)=  0.00000103 RMS(Int)=  0.00000051
 Iteration  2 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000057
 ITry= 1 IFail=0 DXMaxC= 1.62D-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        2.68617   0.00019  -0.00009   0.00048   0.00039   2.68656
    R2        2.83175   0.00004   0.00003   0.00008   0.00011   2.83186
    R3        2.68389   0.00034  -0.00007   0.00083   0.00076   2.68465
    R4        2.65150  -0.00013   0.00010  -0.00035  -0.00025   2.65125
    R5        2.07443  -0.00006   0.00001  -0.00018  -0.00016   2.07426
    R6        2.68352  -0.00003  -0.00012   0.00007  -0.00005   2.68346
    R7        2.07571   0.00012  -0.00004   0.00039   0.00035   2.07606
    R8        2.67773   0.00006  -0.00010   0.00017   0.00007   2.67780
    R9        2.85738  -0.00027   0.00039  -0.00120  -0.00081   2.85657
   R10        2.07518   0.00016  -0.00004   0.00055   0.00051   2.07569
   R11        2.65556  -0.00031   0.00010  -0.00077  -0.00067   2.65489
   R12        2.53306  -0.00023  -0.00018  -0.00030  -0.00048   2.53258
   R13        2.08146   0.00026  -0.00008   0.00085   0.00077   2.08223
   R14        2.07288   0.00000  -0.00001   0.00006   0.00005   2.07293
   R15        2.07259  -0.00001   0.00000  -0.00001  -0.00000   2.07258
   R16        2.07954   0.00001   0.00000   0.00003   0.00003   2.07957
   R17        2.53989  -0.00015   0.00001  -0.00028  -0.00027   2.53962
   R18        2.07106   0.00001  -0.00000   0.00004   0.00004   2.07110
   R19        2.07152  -0.00000   0.00000  -0.00000  -0.00000   2.07151
   R20        2.07621  -0.00001   0.00000  -0.00003  -0.00003   2.07618
    A1        2.14574  -0.00001  -0.00003   0.00002  -0.00001   2.14573
    A2        2.05770   0.00004   0.00002   0.00009   0.00010   2.05780
    A3        2.07974  -0.00003   0.00001  -0.00010  -0.00009   2.07965
    A4        2.11134  -0.00011   0.00000  -0.00043  -0.00043   2.11091
    A5        2.08878   0.00015  -0.00008   0.00088   0.00079   2.08958
    A6        2.08305  -0.00004   0.00008  -0.00045  -0.00036   2.08269
    A7        2.11062  -0.00001  -0.00005   0.00024   0.00019   2.11081
    A8        2.08933  -0.00007   0.00003  -0.00057  -0.00054   2.08878
    A9        2.08323   0.00008   0.00002   0.00033   0.00035   2.08358
   A10        2.06451   0.00019   0.00012   0.00019   0.00030   2.06481
   A11        2.09898  -0.00002   0.00017  -0.00015  -0.00001   2.09898
   A12        2.11685  -0.00005  -0.00005   0.00004  -0.00003   2.11682
   A13        2.08241   0.00019   0.00005   0.00099   0.00104   2.08345
   A14        2.10713  -0.00008  -0.00007  -0.00016  -0.00023   2.10690
   A15        2.09361  -0.00011   0.00002  -0.00083  -0.00081   2.09279
   A16        2.16059   0.00053   0.00002   0.00227   0.00225   2.16284
   A17        2.02807  -0.00045  -0.00002  -0.00191  -0.00198   2.02608
   A18        2.08928   0.00015   0.00057  -0.00043   0.00010   2.08938
   A19        2.12622   0.00019  -0.00010   0.00140   0.00130   2.12752
   A20        2.12447  -0.00008   0.00012  -0.00070  -0.00058   2.12389
   A21        2.03237  -0.00011  -0.00002  -0.00069  -0.00071   2.03166
   A22        1.99672   0.00001  -0.00002   0.00006   0.00003   1.99675
   A23        2.21035  -0.00001   0.00003  -0.00006  -0.00004   2.21031
   A24        2.07612   0.00000  -0.00001   0.00001  -0.00000   2.07612
   A25        2.14080   0.00002   0.00001   0.00013   0.00014   2.14094
   A26        2.11577  -0.00002   0.00000  -0.00012  -0.00012   2.11565
   A27        2.02662  -0.00000  -0.00001  -0.00001  -0.00002   2.02660
   A28        2.11482  -0.00001   0.00001   0.00006   0.00007   2.11489
   A29        2.07863   0.00012  -0.00005   0.00074   0.00069   2.07932
   A30        2.08973  -0.00011   0.00004  -0.00079  -0.00075   2.08897
    D1        3.13840  -0.00002   0.00008  -0.00007   0.00001   3.13840
    D2       -0.00852   0.00008   0.00023  -0.00033  -0.00010  -0.00861
    D3       -0.00725   0.00015   0.00001   0.00141   0.00142  -0.00583
    D4        3.12902   0.00024   0.00016   0.00116   0.00132   3.13034
    D5        3.12998   0.00012  -0.00032   0.00353   0.00321   3.13319
    D6       -0.01082   0.00007  -0.00013   0.00060   0.00047  -0.01036
    D7       -0.00750  -0.00005  -0.00025   0.00202   0.00178  -0.00572
    D8        3.13487  -0.00010  -0.00006  -0.00090  -0.00096   3.13391
    D9        0.00102  -0.00013  -0.00007  -0.00044  -0.00051   0.00051
   D10       -3.13642  -0.00025  -0.00005  -0.00139  -0.00144  -3.13787
   D11        3.13871   0.00003  -0.00014   0.00099   0.00085   3.13956
   D12        0.00127  -0.00009  -0.00012   0.00003  -0.00009   0.00119
   D13       -0.00302   0.00027   0.00054  -0.00224  -0.00170  -0.00472
   D14        3.14017   0.00019   0.00025  -0.00053  -0.00028   3.13990
   D15       -3.13931   0.00017   0.00039  -0.00199  -0.00160  -3.14091
   D16        0.00388   0.00010   0.00010  -0.00027  -0.00018   0.00371
   D17        0.01922  -0.00069  -0.00100   0.00201   0.00101   0.02023
   D18        3.08087   0.00088   0.00165   0.00315   0.00481   3.08567
   D19       -3.12397  -0.00062  -0.00071   0.00030  -0.00041  -3.12438
   D20       -0.06232   0.00095   0.00194   0.00144   0.00339  -0.05894
   D21        3.12521   0.00063   0.00058  -0.00017   0.00042   3.12562
   D22       -0.02540   0.00071   0.00094  -0.00103  -0.00009  -0.02549
   D23        0.06442  -0.00096  -0.00211  -0.00131  -0.00342   0.06099
   D24       -3.08618  -0.00088  -0.00176  -0.00218  -0.00393  -3.09012
   D25       -2.09439  -0.00445  -0.00000   0.00000  -0.00000  -2.09439
   D26        0.93668  -0.00202   0.00458  -0.00070   0.00387   0.94055
   D27        0.96482  -0.00282   0.00275   0.00118   0.00393   0.96874
   D28       -2.28730  -0.00039   0.00732   0.00048   0.00780  -2.27950
   D29        0.01559  -0.00031  -0.00042   0.00027  -0.00014   0.01545
   D30       -3.13018  -0.00019  -0.00043   0.00123   0.00080  -3.12938
   D31       -3.13507  -0.00022  -0.00006  -0.00059  -0.00065  -3.13571
   D32        0.00235  -0.00010  -0.00008   0.00037   0.00030   0.00265
   D33       -0.06612   0.00116   0.00295  -0.00384  -0.00088  -0.06700
   D34        3.09327   0.00112   0.00232  -0.00433  -0.00201   3.09127
   D35       -3.09353  -0.00132  -0.00172  -0.00304  -0.00476  -3.09829
   D36        0.06587  -0.00136  -0.00235  -0.00353  -0.00589   0.05998
   D37       -0.00007  -0.00002   0.00010  -0.00036  -0.00026  -0.00033
   D38        3.13990   0.00006  -0.00013   0.00269   0.00256  -3.14072
   D39       -3.14084  -0.00008   0.00029  -0.00341  -0.00312   3.13922
   D40       -0.00088   0.00001   0.00006  -0.00035  -0.00029  -0.00117
         Item               Value     Threshold  Converged?
 Maximum Force            0.000458     0.000450     NO 
 RMS     Force            0.000114     0.000300     YES
 Maximum Displacement     0.016177     0.001800     NO 
 RMS     Displacement     0.003998     0.001200     NO 
 Predicted change in Energy=-4.322054D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:32:00 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.287043   -1.395812    0.071832
      2          6           0       -1.030060   -0.878045   -0.063405
      3          6           0       -1.277815    0.499158    0.038031
      4          6           0       -0.220860    1.414933    0.284367
      5          6           0        1.096252    0.905360    0.400642
      6          1           0       -1.866774   -1.562181   -0.254994
      7          1           0       -2.303638    0.876818   -0.071479
      8          1           0        1.929047    1.599752    0.576076
      9          6           0       -0.493353    2.901399    0.318993
     10          6           0        0.083225    3.786856   -0.505396
     11          1           0        0.849890    3.489138   -1.231260
     12          1           0       -1.288866    3.232287    1.005859
     13          1           0       -0.176130    4.852190   -0.479169
     14          6           0        0.601790   -2.857775   -0.024446
     15          1           0        1.668322   -3.102001    0.093345
     16          6           0       -0.274895   -3.854974   -0.232073
     17          1           0       -1.349996   -3.681371   -0.355310
     18          1           0        0.054629   -4.899058   -0.286382
     19          6           0        1.342895   -0.474439    0.305302
     20          1           0        2.369292   -0.852234    0.409467
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421665   0.000000
     3  C    2.457811   1.402983   0.000000
     4  C    2.864162   2.456318   1.420027   0.000000
     5  C    2.461368   2.813730   2.435709   1.417028   0.000000
     6  H    2.184816   1.097652   2.163760   3.444293   3.911284
     7  H    3.449205   2.168320   1.098605   2.180403   3.432632
     8  H    3.453091   3.912126   3.432894   2.177465   1.098410
     9  C    4.374487   3.836468   2.542653   1.511633   2.552975
    10  C    5.218695   4.816229   3.599541   2.518375   3.185929
    11  H    5.087001   4.895956   3.883066   2.783156   3.065893
    12  H    4.977469   4.255013   2.899449   2.227995   3.386689
    13  H    6.289329   5.808412   4.519966   3.521324   4.239161
    14  C    1.498556   2.565888   3.847833   4.362127   3.819212
    15  H    2.195330   3.500260   4.653077   4.899816   4.059636
    16  C    2.540789   3.075846   4.476301   5.295427   4.994112
    17  H    2.843612   2.836583   4.199613   5.258940   5.252970
    18  H    3.529174   4.170709   5.569685   6.345718   5.937024
    19  C    1.420655   2.435110   2.808460   2.452651   1.404909
    20  H    2.178356   3.432182   3.907123   3.444501   2.170218
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484602   0.000000
     8  H    5.009666   4.342532   0.000000
     9  C    4.705242   2.743817   2.761956   0.000000
    10  C    5.698894   3.788630   3.059422   1.340183   0.000000
    11  H    5.818005   4.256060   2.828572   2.133781   1.096946
    12  H    4.991057   2.781844   3.633848   1.101868   2.115200
    13  H    6.637220   4.527260   4.015429   2.131496   1.096763
    14  C    2.797413   4.731903   4.689540   5.872425   6.682166
    15  H    3.871600   5.624467   4.733654   6.384714   7.094179
    16  C    2.791326   5.150868   5.938392   6.782329   7.655098
    17  H    2.183595   4.665520   6.285687   6.672435   7.605988
    18  H    3.850652   6.242464   6.818490   7.843080   8.688722
    19  C    3.434981   3.907053   2.172362   3.842952   4.516927
    20  H    4.346239   5.005717   2.496759   4.721513   5.252069
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105632   0.000000
    13  H    1.864475   2.463245   0.000000
    14  C    6.465389   6.459486   7.762441   0.000000
    15  H    6.772556   7.049883   8.185287   1.100460   0.000000
    16  C    7.496632   7.265664   8.711229   1.343909   2.109256
    17  H    7.551356   7.046643   8.614810   2.144119   3.105995
    18  H    8.478624   8.342280   9.755883   2.129515   2.444916
    19  C    4.279487   4.599648   5.594265   2.517591   2.656108
    20  H    4.883449   5.515534   6.309461   2.708236   2.377550
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095978   0.000000
    18  H    1.096197   1.860238   0.000000
    19  C    3.786032   4.239397   4.646179   0.000000
    20  H    4.052129   4.735188   4.713668   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= 1.38D-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        1.407495    0.234177    0.019128
      2          6           0        0.846589   -1.072012   -0.000488
      3          6           0       -0.538964   -1.263895    0.108062
      4          6           0       -1.420412   -0.159177    0.246367
      5          6           0       -0.867544    1.145547    0.247013
      6          1           0        1.503548   -1.944878   -0.107022
      7          1           0       -0.950205   -2.282446    0.088902
      8          1           0       -1.534756    2.013364    0.337706
      9          6           0       -2.915468   -0.378227    0.289458
     10          6           0       -3.774354    0.148917   -0.594015
     11          1           0       -3.445135    0.835337   -1.383783
     12          1           0       -3.278502   -1.095851    1.042674
     13          1           0       -4.848021   -0.071699   -0.555855
     14          6           0        2.879981    0.490414   -0.089494
     15          1           0        3.159180    1.554636   -0.067290
     16          6           0        3.848591   -0.434017   -0.204886
     17          1           0        3.639726   -1.509593   -0.230950
     18          1           0        4.903616   -0.145450   -0.277675
     19          6           0        0.520518    1.336798    0.144662
     20          1           0        0.931956    2.355424    0.158449
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3958302           0.6881030           0.6112475
 Leave Link  202 at Wed Apr  4 10:32:00 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0612898342 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=      5 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 Wed Apr  4 10:32:00 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:32:00 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:32:00 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000412   -0.000080   -0.000016 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:32:00 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302632226402    
 DIIS: error= 2.83D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302632226402     IErMin= 1 ErrMin= 2.83D-04
 ErrMax= 2.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-06 BMatP= 6.31D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.12D-03              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302648943213     Delta-E=       -0.000016716810 Rises=F Damp=F
 DIIS: error= 2.65D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302648943213     IErMin= 2 ErrMin= 2.65D-05
 ErrMax= 2.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-08 BMatP= 6.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.910D-01 0.109D+01
 Coeff:     -0.910D-01 0.109D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=1.39D-04 DE=-1.67D-05 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302649104646     Delta-E=       -0.000000161434 Rises=F Damp=F
 DIIS: error= 2.29D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302649104646     IErMin= 3 ErrMin= 2.29D-05
 ErrMax= 2.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 6.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.523D-01 0.594D+00 0.458D+00
 Coeff:     -0.523D-01 0.594D+00 0.458D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.75D-06 MaxDP=1.04D-04 DE=-1.61D-07 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302649144751     Delta-E=       -0.000000040104 Rises=F Damp=F
 DIIS: error= 5.50D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302649144751     IErMin= 4 ErrMin= 5.50D-06
 ErrMax= 5.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 3.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-02 0.261D-01 0.182D+00 0.795D+00
 Coeff:     -0.326D-02 0.261D-01 0.182D+00 0.795D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=2.67D-05 DE=-4.01D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302649146513     Delta-E=       -0.000000001763 Rises=F Damp=F
 DIIS: error= 2.58D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302649146513     IErMin= 5 ErrMin= 2.58D-06
 ErrMax= 2.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-10 BMatP= 1.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-02-0.194D-01 0.872D-01 0.500D+00 0.431D+00
 Coeff:      0.110D-02-0.194D-01 0.872D-01 0.500D+00 0.431D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.94D-07 MaxDP=1.50D-05 DE=-1.76D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302649147108     Delta-E=       -0.000000000594 Rises=F Damp=F
 DIIS: error= 4.29D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302649147108     IErMin= 6 ErrMin= 4.29D-07
 ErrMax= 4.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 4.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.731D-03-0.986D-02 0.141D-01 0.108D+00 0.167D+00 0.720D+00
 Coeff:      0.731D-03-0.986D-02 0.141D-01 0.108D+00 0.167D+00 0.720D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.94D-08 MaxDP=2.32D-06 DE=-5.94D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302649147123     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302649147123     IErMin= 7 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 1.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-03-0.366D-02-0.445D-03 0.125D-01 0.500D-01 0.391D+00
 Coeff-Com:  0.551D+00
 Coeff:      0.302D-03-0.366D-02-0.445D-03 0.125D-01 0.500D-01 0.391D+00
 Coeff:      0.551D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.61D-08 MaxDP=6.70D-07 DE=-1.52D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302649147125     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 6.08D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.302649147125     IErMin= 8 ErrMin= 6.08D-08
 ErrMax= 6.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-13 BMatP= 2.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-03-0.138D-02-0.111D-02 0.136D-03 0.168D-01 0.169D+00
 Coeff-Com:  0.307D+00 0.509D+00
 Coeff:      0.119D-03-0.138D-02-0.111D-02 0.136D-03 0.168D-01 0.169D+00
 Coeff:      0.307D+00 0.509D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.84D-07 DE=-1.93D-12 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302649147126     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.20D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.302649147126     IErMin= 9 ErrMin= 1.20D-08
 ErrMax= 1.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 1.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-04-0.287D-03-0.496D-03-0.120D-02 0.296D-02 0.399D-01
 Coeff-Com:  0.878D-01 0.240D+00 0.631D+00
 Coeff:      0.264D-04-0.287D-03-0.496D-03-0.120D-02 0.296D-02 0.399D-01
 Coeff:      0.878D-01 0.240D+00 0.631D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.16D-09 MaxDP=5.63D-08 DE=-1.48D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302649147     A.U. after    9 cycles
            NFock=  9  Conv=0.32D-08     -V/T= 2.0172
 KE= 3.758534455725D+02 PE=-1.776790014584D+03 EE= 5.725726300301D+02
 Leave Link  502 at Wed Apr  4 10:32:07 2018, MaxMem=    52428800 cpu:              25.4 elap:               6.4
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:32:07 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:32:07 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:32:09 2018, MaxMem=    52428800 cpu:               7.2 elap:               2.1
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-3.98348164D-02-9.60110922D-03-1.13826053D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000008572    0.000011824    0.000007494
      2        6           0.000092436   -0.000068036   -0.000044617
      3        6          -0.000731841   -0.000126196    0.004219343
      4        6           0.002718781    0.000589282   -0.004600654
      5        6           0.000022350    0.000023136    0.000058310
      6        1          -0.000001205   -0.000002537   -0.000014723
      7        1           0.000022792   -0.000003982    0.000000386
      8        1          -0.000039780   -0.000039961    0.000001713
      9        6          -0.005416315   -0.000906955   -0.002609474
     10        6           0.003395918    0.000589354    0.003067355
     11        1          -0.000039369    0.000020734   -0.000028258
     12        1          -0.000017784   -0.000017400   -0.000059151
     13        1           0.000026203    0.000011392    0.000013217
     14        6           0.000023627    0.000022376    0.000098415
     15        1           0.000002345    0.000007887   -0.000041607
     16        6          -0.000036330   -0.000023425    0.000046053
     17        1           0.000008582   -0.000000491   -0.000038682
     18        1          -0.000000259   -0.000000936   -0.000026583
     19        6          -0.000018419   -0.000072592   -0.000026148
     20        1          -0.000003162   -0.000013476   -0.000022389
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005416315 RMS     0.001326484
 Leave Link  716 at Wed Apr  4 10:32:09 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004358647 RMS     0.000685736
 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 = .36777D-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= -3.98D-06 DEPred=-4.32D-06 R= 9.20D-01
 TightC=F SS=  1.41D+00  RLast= 1.67D-02 DXNew= 1.4270D+00 5.0221D-02
 Trust test= 9.20D-01 RLast= 1.67D-02 DXMaxT set to 8.49D-01
 ITU=  1  1  1  0
     Eigenvalues ---    0.00781   0.01111   0.01532   0.01830   0.01883
     Eigenvalues ---    0.01893   0.01927   0.01935   0.01970   0.01981
     Eigenvalues ---    0.02030   0.02404   0.02799   0.02836   0.03363
     Eigenvalues ---    0.04261   0.14340   0.15619   0.15969   0.15997
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16005   0.16010
     Eigenvalues ---    0.16104   0.18600   0.21985   0.22066   0.22934
     Eigenvalues ---    0.23774   0.24382   0.24985   0.32492   0.32810
     Eigenvalues ---    0.33638   0.33717   0.33829   0.33862   0.33942
     Eigenvalues ---    0.34100   0.34102   0.34127   0.34165   0.34470
     Eigenvalues ---    0.39301   0.39767   0.42198   0.42818   0.43537
     Eigenvalues ---    0.46655   0.55660   0.564471000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-9.81588708D-07.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -3.98D-06 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.5268137709D-03 NUsed= 3 OKEnD=F EnDIS=F
 InvSVX:  RCond= 2.37D-05 Info=           0 Equed=N FErr=  2.60D-15 BErr=  6.29D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.83148    0.18790   -0.01938
 Iteration  1 RMS(Cart)=  0.00100940 RMS(Int)=  0.00000352
 Iteration  2 RMS(Cart)=  0.00000077 RMS(Int)=  0.00000347
 Iteration  1 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000012
 ITry= 1 IFail=0 DXMaxC= 3.81D-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        2.68656  -0.00004  -0.00009   0.00001  -0.00009   2.68647
    R2        2.83186  -0.00001  -0.00001  -0.00001  -0.00002   2.83184
    R3        2.68465  -0.00004  -0.00015   0.00009  -0.00006   2.68459
    R4        2.65125   0.00009   0.00007   0.00007   0.00014   2.65140
    R5        2.07426   0.00001   0.00003  -0.00003  -0.00000   2.07426
    R6        2.68346  -0.00010  -0.00003  -0.00014  -0.00017   2.68330
    R7        2.07606  -0.00002  -0.00007   0.00004  -0.00003   2.07603
    R8        2.67780   0.00003  -0.00004   0.00014   0.00010   2.67789
    R9        2.85657   0.00008   0.00026  -0.00015   0.00011   2.85668
   R10        2.07569  -0.00006  -0.00010   0.00001  -0.00009   2.07560
   R11        2.65489   0.00007   0.00015  -0.00007   0.00007   2.65496
   R12        2.53258  -0.00001   0.00002  -0.00008  -0.00006   2.53252
   R13        2.08223  -0.00003  -0.00016   0.00015  -0.00001   2.08222
   R14        2.07293  -0.00001  -0.00001  -0.00002  -0.00003   2.07290
   R15        2.07258   0.00001   0.00000   0.00001   0.00001   2.07260
   R16        2.07957  -0.00000  -0.00001  -0.00000  -0.00001   2.07956
   R17        2.53962   0.00004   0.00005  -0.00001   0.00004   2.53966
   R18        2.07110  -0.00000  -0.00001  -0.00000  -0.00001   2.07109
   R19        2.07151   0.00000   0.00000   0.00000   0.00001   2.07152
   R20        2.07618  -0.00000   0.00000  -0.00001  -0.00000   2.07618
    A1        2.14573   0.00000  -0.00001   0.00007   0.00007   2.14579
    A2        2.05780  -0.00000  -0.00001  -0.00007  -0.00009   2.05772
    A3        2.07965  -0.00000   0.00002  -0.00000   0.00002   2.07967
    A4        2.11091   0.00002   0.00007  -0.00002   0.00005   2.11096
    A5        2.08958  -0.00001  -0.00016   0.00018   0.00002   2.08960
    A6        2.08269  -0.00001   0.00009  -0.00016  -0.00008   2.08261
    A7        2.11081  -0.00003  -0.00005   0.00014   0.00009   2.11090
    A8        2.08878   0.00002   0.00010  -0.00016  -0.00006   2.08873
    A9        2.08358   0.00001  -0.00005   0.00002  -0.00003   2.08355
   A10        2.06481   0.00004  -0.00001  -0.00014  -0.00015   2.06466
   A11        2.09898  -0.00001   0.00006  -0.00010  -0.00006   2.09892
   A12        2.11682   0.00007  -0.00001   0.00030   0.00028   2.11710
   A13        2.08345   0.00002  -0.00016   0.00022   0.00006   2.08351
   A14        2.10690  -0.00002   0.00002   0.00007   0.00009   2.10699
   A15        2.09279   0.00000   0.00014  -0.00029  -0.00015   2.09265
   A16        2.16284   0.00025  -0.00037   0.00132   0.00093   2.16377
   A17        2.02608  -0.00016   0.00033  -0.00087  -0.00056   2.02553
   A18        2.08938   0.00012   0.00017  -0.00055  -0.00040   2.08899
   A19        2.12752   0.00003  -0.00025   0.00054   0.00029   2.12782
   A20        2.12389  -0.00001   0.00014  -0.00024  -0.00010   2.12378
   A21        2.03166  -0.00002   0.00011  -0.00030  -0.00019   2.03148
   A22        1.99675  -0.00000  -0.00001   0.00001   0.00000   1.99675
   A23        2.21031  -0.00001   0.00002  -0.00005  -0.00003   2.21028
   A24        2.07612   0.00001  -0.00000   0.00004   0.00003   2.07615
   A25        2.14094   0.00000  -0.00002   0.00004   0.00002   2.14096
   A26        2.11565   0.00000   0.00002  -0.00001   0.00001   2.11566
   A27        2.02660  -0.00001   0.00000  -0.00003  -0.00003   2.02656
   A28        2.11489  -0.00000  -0.00001   0.00003   0.00002   2.11491
   A29        2.07932  -0.00002  -0.00013   0.00009  -0.00004   2.07928
   A30        2.08897   0.00002   0.00014  -0.00012   0.00002   2.08899
    D1        3.13840  -0.00002   0.00002  -0.00046  -0.00044   3.13797
    D2       -0.00861   0.00008   0.00009  -0.00016  -0.00007  -0.00868
    D3       -0.00583   0.00011  -0.00024  -0.00037  -0.00060  -0.00644
    D4        3.13034   0.00021  -0.00017  -0.00007  -0.00024   3.13010
    D5        3.13319   0.00005  -0.00064   0.00034  -0.00030   3.13289
    D6       -0.01036   0.00009  -0.00012   0.00137   0.00125  -0.00911
    D7       -0.00572  -0.00008  -0.00038   0.00025  -0.00013  -0.00586
    D8        3.13391  -0.00004   0.00014   0.00128   0.00142   3.13533
    D9        0.00051  -0.00011   0.00006   0.00028   0.00034   0.00085
   D10       -3.13787  -0.00021   0.00023   0.00017   0.00040  -3.13747
   D11        3.13956   0.00001  -0.00019   0.00036   0.00018   3.13974
   D12        0.00119  -0.00008  -0.00002   0.00026   0.00024   0.00142
   D13       -0.00472   0.00032   0.00046   0.00058   0.00104  -0.00368
   D14        3.13990   0.00020   0.00013   0.00005   0.00018   3.14008
   D15       -3.14091   0.00022   0.00040   0.00028   0.00068  -3.14023
   D16        0.00371   0.00010   0.00006  -0.00025  -0.00019   0.00352
   D17        0.02023  -0.00072  -0.00049  -0.00067  -0.00117   0.01906
   D18        3.08567   0.00078  -0.00028   0.00027  -0.00001   3.08567
   D19       -3.12438  -0.00060  -0.00016  -0.00015  -0.00031  -3.12469
   D20       -0.05894   0.00090   0.00006   0.00079   0.00085  -0.05808
   D21        3.12562   0.00061   0.00012   0.00045   0.00057   3.12619
   D22       -0.02549   0.00071   0.00032   0.00058   0.00090  -0.02459
   D23        0.06099  -0.00091  -0.00011  -0.00049  -0.00059   0.06040
   D24       -3.09012  -0.00080   0.00009  -0.00036  -0.00026  -3.09038
   D25       -2.09439  -0.00436   0.00000   0.00000  -0.00000  -2.09439
   D26        0.94055  -0.00203   0.00083  -0.00109  -0.00026   0.94029
   D27        0.96874  -0.00281   0.00023   0.00095   0.00118   0.96992
   D28       -2.27950  -0.00048   0.00105  -0.00014   0.00092  -2.27858
   D29        0.01545  -0.00031  -0.00011  -0.00039  -0.00050   0.01494
   D30       -3.12938  -0.00021  -0.00028  -0.00029  -0.00056  -3.12994
   D31       -3.13571  -0.00020   0.00009  -0.00026  -0.00017  -3.13588
   D32        0.00265  -0.00011  -0.00008  -0.00015  -0.00023   0.00242
   D33       -0.06700   0.00123   0.00110  -0.00038   0.00073  -0.06627
   D34        3.09127   0.00122   0.00109  -0.00065   0.00044   3.09170
   D35       -3.09829  -0.00116   0.00025   0.00076   0.00100  -3.09728
   D36        0.05998  -0.00117   0.00023   0.00048   0.00071   0.06069
   D37       -0.00033   0.00001   0.00008   0.00005   0.00012  -0.00021
   D38       -3.14072  -0.00004  -0.00047  -0.00097  -0.00144   3.14102
   D39        3.13922   0.00005   0.00062   0.00112   0.00174   3.14096
   D40       -0.00117  -0.00000   0.00007   0.00010   0.00017  -0.00100
         Item               Value     Threshold  Converged?
 Maximum Force            0.000183     0.000450     YES
 RMS     Force            0.000037     0.000300     YES
 Maximum Displacement     0.003810     0.001800     NO 
 RMS     Displacement     0.001009     0.001200     YES
 Predicted change in Energy=-4.780209D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:32:10 2018, MaxMem=    52428800 cpu:               1.4 elap:               0.6
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.287099   -1.396153    0.072510
      2          6           0       -1.029793   -0.878090   -0.063159
      3          6           0       -1.277358    0.499222    0.038314
      4          6           0       -0.220302    1.414953    0.283864
      5          6           0        1.096661    0.904996    0.400763
      6          1           0       -1.866658   -1.562032   -0.254782
      7          1           0       -2.303104    0.876991   -0.071384
      8          1           0        1.929626    1.599118    0.576146
      9          6           0       -0.492845    2.901470    0.318486
     10          6           0        0.082529    3.787758   -0.505799
     11          1           0        0.848378    3.491154   -1.232958
     12          1           0       -1.288205    3.231794    1.005795
     13          1           0       -0.177282    4.852960   -0.478405
     14          6           0        0.601567   -2.858202   -0.023238
     15          1           0        1.668059   -3.102580    0.094562
     16          6           0       -0.275149   -3.855149   -0.232076
     17          1           0       -1.350001   -3.681225   -0.356977
     18          1           0        0.054288   -4.899221   -0.287198
     19          6           0        1.343075   -0.474903    0.305706
     20          1           0        2.369414   -0.852861    0.409830
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421620   0.000000
     3  C    2.457874   1.403058   0.000000
     4  C    2.864340   2.456368   1.419939   0.000000
     5  C    2.461387   2.813614   2.435567   1.417079   0.000000
     6  H    2.184790   1.097651   2.163781   3.444280   3.911166
     7  H    3.449209   2.168339   1.098589   2.180291   3.432508
     8  H    3.452997   3.911960   3.432752   2.177507   1.098361
     9  C    4.374743   3.836540   2.542588   1.511691   2.553274
    10  C    5.220079   4.816983   3.599976   2.519024   3.187575
    11  H    5.089700   4.897575   3.884140   2.784499   3.069022
    12  H    4.976997   4.254478   2.898808   2.227670   3.386391
    13  H    6.290514   5.808970   4.520199   3.521760   4.240552
    14  C    1.498547   2.565886   3.847914   4.362296   3.819234
    15  H    2.195320   3.500235   4.653131   4.899984   4.059670
    16  C    2.540779   3.075858   4.476391   5.295581   4.994129
    17  H    2.843609   2.836623   4.199722   5.259080   5.252975
    18  H    3.529175   4.170723   5.569778   6.345889   5.937067
    19  C    1.420622   2.434979   2.808396   2.452790   1.404947
    20  H    2.178299   3.432050   3.907058   3.444630   2.170263
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484543   0.000000
     8  H    5.009499   4.342438   0.000000
     9  C    4.705194   2.743639   2.762404   0.000000
    10  C    5.699351   3.788473   3.061457   1.340152   0.000000
    11  H    5.819186   4.256165   2.832270   2.133912   1.096931
    12  H    4.990434   2.781265   3.633823   1.101865   2.114929
    13  H    6.637478   4.526932   4.017291   2.131415   1.096771
    14  C    2.797463   4.731923   4.689424   5.872676   6.683640
    15  H    3.871634   5.624470   4.733530   6.385003   7.095851
    16  C    2.791380   5.150881   5.938290   6.782507   7.656167
    17  H    2.183656   4.665544   6.285594   6.672543   7.606576
    18  H    3.850703   6.242476   6.818407   7.843277   8.689775
    19  C    3.434877   3.906972   2.172267   3.843261   4.518605
    20  H    4.346141   5.005635   2.496653   4.721850   5.253909
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105522   0.000000
    13  H    1.864361   2.462759   0.000000
    14  C    6.468280   6.458962   7.763749   0.000000
    15  H    6.775803   7.049407   8.186830   1.100456   0.000000
    16  C    7.498816   7.265217   8.712142   1.343930   2.109292
    17  H    7.552696   7.046332   8.615238   2.144147   3.106027
    18  H    8.480768   8.341914   9.756804   2.129542   2.444978
    19  C    4.282734   4.599278   5.595751   2.517569   2.656103
    20  H    4.886999   5.515230   6.311181   2.708177   2.377505
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095973   0.000000
    18  H    1.096200   1.860219   0.000000
    19  C    3.786017   4.239376   4.646192   0.000000
    20  H    4.052097   4.735154   4.713671   1.098666   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.24D-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        1.407785    0.234160    0.019430
      2          6           0        0.846559   -1.071844   -0.000115
      3          6           0       -0.539086   -1.263460    0.108709
      4          6           0       -1.420435   -0.158648    0.245963
      5          6           0       -0.867163    1.145960    0.246722
      6          1           0        1.503285   -1.944908   -0.106459
      7          1           0       -0.950459   -2.281945    0.089759
      8          1           0       -1.534067    2.013980    0.337144
      9          6           0       -2.915543   -0.377696    0.289332
     10          6           0       -3.775410    0.148004   -0.594001
     11          1           0       -3.447413    0.833248   -1.385276
     12          1           0       -3.277927   -1.094878    1.043277
     13          1           0       -4.848969   -0.072925   -0.554414
     14          6           0        2.880334    0.490093   -0.088928
     15          1           0        3.159711    1.554272   -0.067113
     16          6           0        3.848662   -0.434534   -0.205338
     17          1           0        3.639470   -1.510010   -0.232687
     18          1           0        4.903676   -0.146178   -0.279172
     19          6           0        0.520979    1.336938    0.144421
     20          1           0        0.932604    2.355493    0.157768
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3963281           0.6879484           0.6111377
 Leave Link  202 at Wed Apr  4 10:32:10 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0448112287 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=      5 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 Wed Apr  4 10:32:11 2018, MaxMem=    52428800 cpu:               0.9 elap:               0.3
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:32:12 2018, MaxMem=    52428800 cpu:               2.5 elap:               1.1
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:32:12 2018, MaxMem=    52428800 cpu:               0.5 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000167   -0.000021    0.000022 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:32:12 2018, MaxMem=    52428800 cpu:               1.5 elap:               0.6
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302647890463    
 DIIS: error= 5.86D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302647890463     IErMin= 1 ErrMin= 5.86D-05
 ErrMax= 5.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-07 BMatP= 5.96D-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=3.42D-05 MaxDP=4.64D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302649564621     Delta-E=       -0.000001674158 Rises=F Damp=F
 DIIS: error= 8.53D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302649564621     IErMin= 2 ErrMin= 8.53D-06
 ErrMax= 8.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 5.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.930D-01 0.109D+01
 Coeff:     -0.930D-01 0.109D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.02D-06 MaxDP=5.42D-05 DE=-1.67D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302649583888     Delta-E=       -0.000000019267 Rises=F Damp=F
 DIIS: error= 6.77D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302649583888     IErMin= 3 ErrMin= 6.77D-06
 ErrMax= 6.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 6.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-01 0.487D+00 0.557D+00
 Coeff:     -0.441D-01 0.487D+00 0.557D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=2.60D-05 DE=-1.93D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302649585556     Delta-E=       -0.000000001669 Rises=F Damp=F
 DIIS: error= 3.79D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302649585556     IErMin= 4 ErrMin= 3.79D-06
 ErrMax= 3.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 1.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.573D-02 0.489D-01 0.331D+00 0.626D+00
 Coeff:     -0.573D-02 0.489D-01 0.331D+00 0.626D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.81D-07 MaxDP=1.10D-05 DE=-1.67D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302649586040     Delta-E=       -0.000000000484 Rises=F Damp=F
 DIIS: error= 8.69D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302649586040     IErMin= 5 ErrMin= 8.69D-07
 ErrMax= 8.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 4.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.638D-03-0.146D-02 0.160D+00 0.366D+00 0.476D+00
 Coeff:     -0.638D-03-0.146D-02 0.160D+00 0.366D+00 0.476D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=3.62D-06 DE=-4.84D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302649586096     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302649586096     IErMin= 6 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 4.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.630D-03-0.842D-02 0.187D-01 0.626D-01 0.201D+00 0.726D+00
 Coeff:      0.630D-03-0.842D-02 0.187D-01 0.626D-01 0.201D+00 0.726D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.33D-08 MaxDP=8.01D-07 DE=-5.53D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302649586102     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 9.46D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302649586102     IErMin= 7 ErrMin= 9.46D-08
 ErrMax= 9.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-13 BMatP= 2.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.415D-03-0.459D-02-0.496D-02 0.339D-03 0.677D-01 0.401D+00
 Coeff-Com:  0.540D+00
 Coeff:      0.415D-03-0.459D-02-0.496D-02 0.339D-03 0.677D-01 0.401D+00
 Coeff:      0.540D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=3.67D-07 DE=-6.14D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302649586102     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.17D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.302649586102     IErMin= 8 ErrMin= 2.17D-08
 ErrMax= 2.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 4.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-03-0.176D-02-0.352D-02-0.340D-02 0.216D-01 0.151D+00
 Coeff-Com:  0.271D+00 0.566D+00
 Coeff:      0.167D-03-0.176D-02-0.352D-02-0.340D-02 0.216D-01 0.151D+00
 Coeff:      0.271D+00 0.566D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.77D-09 MaxDP=6.22D-08 DE=-5.68D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302649586     A.U. after    8 cycles
            NFock=  8  Conv=0.38D-08     -V/T= 2.0172
 KE= 3.758533175976D+02 PE=-1.776756677391D+03 EE= 5.725558989783D+02
 Leave Link  502 at Wed Apr  4 10:32:20 2018, MaxMem=    52428800 cpu:              24.9 elap:               7.5
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:32:21 2018, MaxMem=    52428800 cpu:               1.2 elap:               0.7
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:32:21 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:32:24 2018, MaxMem=    52428800 cpu:               8.6 elap:               3.1
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-3.96797724D-02-9.67707490D-03-1.18856280D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000013436    0.000010388   -0.000002501
      2        6           0.000034211   -0.000017930    0.000020823
      3        6          -0.000756443   -0.000203674    0.004084670
      4        6           0.002803618    0.000603277   -0.004527852
      5        6           0.000013079    0.000010378   -0.000015336
      6        1          -0.000003822   -0.000005311    0.000000747
      7        1           0.000007819   -0.000004532    0.000000285
      8        1          -0.000012953   -0.000003099   -0.000004447
      9        6          -0.005490558   -0.000941465   -0.002544079
     10        6           0.003427694    0.000572006    0.003007544
     11        1           0.000000234    0.000000831   -0.000002713
     12        1           0.000000134   -0.000000222   -0.000020125
     13        1           0.000003144   -0.000001219    0.000004573
     14        6           0.000010312    0.000009917   -0.000024413
     15        1          -0.000003554   -0.000000691    0.000016944
     16        6          -0.000001943   -0.000004258   -0.000027069
     17        1          -0.000001079   -0.000000035    0.000011008
     18        1          -0.000002751   -0.000002126    0.000011459
     19        6          -0.000011692   -0.000015755    0.000009111
     20        1          -0.000002012   -0.000006481    0.000001371
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005490558 RMS     0.001320710
 Leave Link  716 at Wed Apr  4 10:32:24 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004351948 RMS     0.000683744
 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 = .76391D-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= -4.39D-07 DEPred=-4.78D-07 R= 9.18D-01
 Trust test= 9.18D-01 RLast= 4.70D-03 DXMaxT set to 8.49D-01
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00753   0.01145   0.01532   0.01830   0.01884
     Eigenvalues ---    0.01901   0.01923   0.01935   0.01969   0.01979
     Eigenvalues ---    0.02120   0.02430   0.02821   0.02946   0.03652
     Eigenvalues ---    0.04250   0.13674   0.15705   0.15964   0.15995
     Eigenvalues ---    0.16000   0.16000   0.16004   0.16007   0.16027
     Eigenvalues ---    0.16113   0.17769   0.21982   0.22036   0.22948
     Eigenvalues ---    0.23780   0.24388   0.24986   0.32405   0.32721
     Eigenvalues ---    0.33637   0.33721   0.33829   0.33867   0.33950
     Eigenvalues ---    0.34102   0.34103   0.34127   0.34171   0.34273
     Eigenvalues ---    0.39332   0.39599   0.42143   0.42774   0.43487
     Eigenvalues ---    0.46131   0.55673   0.563851000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     5    4    3    2
 RFO step:  Lambda=-1.12773494D-07.
 NNeg= 0 NGDIIS= 4 SimSw=  2.50D-01 Rises=F DC= -4.39D-07 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1936736617D-03 NUsed= 4 OKEnD=F EnDIS=F
 InvSVX:  RCond= 1.98D-06 Info=           0 Equed=N FErr=  2.71D-15 BErr=  7.44D-17
 DidBck=F Rises=F RFO-DIIS coefs:    1.04668    0.01402   -0.06732    0.00662
 Iteration  1 RMS(Cart)=  0.00033195 RMS(Int)=  0.00000126
 Iteration  2 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000125
 Iteration  1 RMS(Cart)=  0.00000036 RMS(Int)=  0.00000018
 ITry= 1 IFail=0 DXMaxC= 1.62D-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        2.68647  -0.00001   0.00003  -0.00010  -0.00007   2.68640
    R2        2.83184  -0.00000   0.00000  -0.00001  -0.00001   2.83184
    R3        2.68459   0.00001   0.00005  -0.00009  -0.00004   2.68455
    R4        2.65140   0.00002  -0.00002   0.00007   0.00005   2.65144
    R5        2.07426   0.00001  -0.00001   0.00003   0.00002   2.07428
    R6        2.68330  -0.00003   0.00000  -0.00003  -0.00003   2.68326
    R7        2.07603  -0.00001   0.00002  -0.00005  -0.00003   2.07601
    R8        2.67789  -0.00002   0.00002   0.00000   0.00002   2.67791
    R9        2.85668   0.00002  -0.00009   0.00013   0.00005   2.85673
   R10        2.07560  -0.00001   0.00003  -0.00007  -0.00004   2.07556
   R11        2.65496   0.00001  -0.00005   0.00008   0.00003   2.65500
   R12        2.53252  -0.00000  -0.00001   0.00001  -0.00000   2.53252
   R13        2.08222  -0.00001   0.00006  -0.00009  -0.00003   2.08219
   R14        2.07290   0.00000   0.00000  -0.00000   0.00000   2.07290
   R15        2.07260  -0.00000  -0.00000  -0.00000  -0.00000   2.07259
   R16        2.07956  -0.00000   0.00000  -0.00001  -0.00000   2.07956
   R17        2.53966   0.00001  -0.00002   0.00003   0.00002   2.53968
   R18        2.07109  -0.00000   0.00000  -0.00000  -0.00000   2.07109
   R19        2.07152   0.00000  -0.00000   0.00000   0.00000   2.07152
   R20        2.07618   0.00000  -0.00000   0.00000   0.00000   2.07618
    A1        2.14579  -0.00001   0.00001   0.00000   0.00001   2.14580
    A2        2.05772   0.00002   0.00000  -0.00002  -0.00002   2.05770
    A3        2.07967  -0.00001  -0.00001   0.00001   0.00001   2.07968
    A4        2.11096   0.00000  -0.00002   0.00005   0.00003   2.11099
    A5        2.08960  -0.00000   0.00006  -0.00008  -0.00002   2.08958
    A6        2.08261  -0.00000  -0.00003   0.00002  -0.00001   2.08260
    A7        2.11090  -0.00005   0.00002  -0.00002   0.00000   2.11091
    A8        2.08873   0.00002  -0.00004   0.00002  -0.00002   2.08871
    A9        2.08355   0.00003   0.00002  -0.00001   0.00001   2.08357
   A10        2.06466   0.00009  -0.00000  -0.00004  -0.00004   2.06462
   A11        2.09892  -0.00000  -0.00002  -0.00003  -0.00004   2.09888
   A12        2.11710   0.00001   0.00002   0.00006   0.00008   2.11719
   A13        2.08351   0.00002   0.00006  -0.00009  -0.00003   2.08348
   A14        2.10699  -0.00005  -0.00000   0.00001   0.00001   2.10700
   A15        2.09265   0.00003  -0.00006   0.00008   0.00002   2.09267
   A16        2.16377   0.00009   0.00018   0.00005   0.00023   2.16400
   A17        2.02553  -0.00007  -0.00014   0.00004  -0.00010   2.02543
   A18        2.08899   0.00020  -0.00008  -0.00009  -0.00016   2.08882
   A19        2.12782   0.00000   0.00010  -0.00004   0.00006   2.12788
   A20        2.12378  -0.00000  -0.00005   0.00001  -0.00004   2.12374
   A21        2.03148   0.00000  -0.00005   0.00003  -0.00002   2.03146
   A22        1.99675   0.00000   0.00000  -0.00000   0.00000   1.99676
   A23        2.21028  -0.00000  -0.00001  -0.00001  -0.00001   2.21027
   A24        2.07615   0.00000   0.00000   0.00001   0.00001   2.07616
   A25        2.14096  -0.00000   0.00001  -0.00002  -0.00001   2.14095
   A26        2.11566   0.00000  -0.00001   0.00002   0.00002   2.11568
   A27        2.02656  -0.00000  -0.00000  -0.00000  -0.00000   2.02656
   A28        2.11491  -0.00000   0.00000   0.00000   0.00001   2.11492
   A29        2.07928  -0.00001   0.00005  -0.00009  -0.00005   2.07924
   A30        2.08899   0.00001  -0.00005   0.00009   0.00004   2.08903
    D1        3.13797  -0.00001  -0.00003   0.00016   0.00013   3.13810
    D2       -0.00868   0.00008  -0.00003   0.00008   0.00005  -0.00864
    D3       -0.00644   0.00013   0.00006   0.00011   0.00017  -0.00627
    D4        3.13010   0.00022   0.00005   0.00003   0.00008   3.13018
    D5        3.13289   0.00008   0.00022   0.00071   0.00093   3.13382
    D6       -0.00911   0.00007   0.00010   0.00035   0.00045  -0.00866
    D7       -0.00586  -0.00006   0.00013   0.00076   0.00089  -0.00497
    D8        3.13533  -0.00007   0.00001   0.00040   0.00042   3.13575
    D9        0.00085  -0.00012  -0.00001  -0.00021  -0.00022   0.00063
   D10       -3.13747  -0.00022  -0.00006   0.00002  -0.00005  -3.13752
   D11        3.13974   0.00001   0.00008  -0.00026  -0.00019   3.13955
   D12        0.00142  -0.00009   0.00002  -0.00003  -0.00001   0.00141
   D13       -0.00368   0.00029  -0.00011  -0.00001  -0.00013  -0.00380
   D14        3.14008   0.00019  -0.00004   0.00002  -0.00002   3.14006
   D15       -3.14023   0.00020  -0.00011   0.00007  -0.00004  -3.14027
   D16        0.00352   0.00010  -0.00003   0.00009   0.00006   0.00359
   D17        0.01906  -0.00069   0.00012   0.00001   0.00012   0.01918
   D18        3.08567   0.00079   0.00011   0.00002   0.00013   3.08579
   D19       -3.12469  -0.00059   0.00004  -0.00002   0.00002  -3.12467
   D20       -0.05808   0.00089   0.00003  -0.00001   0.00002  -0.05806
   D21        3.12619   0.00059  -0.00001  -0.00004  -0.00005   3.12614
   D22       -0.02459   0.00069  -0.00007  -0.00011  -0.00018  -0.02476
   D23        0.06040  -0.00090  -0.00000  -0.00005  -0.00005   0.06035
   D24       -3.09038  -0.00081  -0.00006  -0.00012  -0.00017  -3.09055
   D25       -2.09439  -0.00435  -0.00000   0.00000  -0.00000  -2.09440
   D26        0.94029  -0.00202  -0.00028  -0.00008  -0.00036   0.93993
   D27        0.96992  -0.00282  -0.00001   0.00000  -0.00000   0.96992
   D28       -2.27858  -0.00049  -0.00029  -0.00007  -0.00036  -2.27894
   D29        0.01494  -0.00029   0.00001   0.00022   0.00023   0.01517
   D30       -3.12994  -0.00020   0.00007  -0.00001   0.00006  -3.12989
   D31       -3.13588  -0.00020  -0.00004   0.00015   0.00011  -3.13578
   D32        0.00242  -0.00010   0.00002  -0.00009  -0.00007   0.00235
   D33       -0.06627   0.00120  -0.00035   0.00021  -0.00013  -0.06640
   D34        3.09170   0.00120  -0.00036   0.00041   0.00005   3.09175
   D35       -3.09728  -0.00120  -0.00005   0.00028   0.00023  -3.09706
   D36        0.06069  -0.00119  -0.00006   0.00047   0.00041   0.06110
   D37       -0.00021  -0.00000  -0.00002   0.00000  -0.00002  -0.00022
   D38        3.14102   0.00002   0.00010   0.00046   0.00056   3.14158
   D39        3.14096  -0.00002  -0.00014  -0.00037  -0.00051   3.14045
   D40       -0.00100   0.00000  -0.00002   0.00009   0.00007  -0.00093
         Item               Value     Threshold  Converged?
 Maximum Force            0.000027     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.001622     0.001800     YES
 RMS     Displacement     0.000332     0.001200     YES
 Predicted change in Energy=-5.591142D-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)                 1.4985         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4206         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4031         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0977         -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)                  1.0984         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4049         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3402         -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)                1.0987         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.945          -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8985         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1563         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.9491         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7253         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.325          -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9459         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6752         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.3788         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.2961         -DE/DX =    0.0001              !
 ! A11   A(3,4,9)              120.2594         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              121.3011         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.3763         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.7216         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.9            -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             123.9749         -DE/DX =    0.0001              !
 ! A17   A(4,9,12)             116.054          -DE/DX =   -0.0001              !
 ! A18   A(10,9,12)            119.6901         -DE/DX =    0.0002              !
 ! A19   A(9,10,11)            121.9149         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.6839         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.395          -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4056         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6397         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9547         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6679         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2186         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1136         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1753         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.134          -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6904         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           179.7922         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)            -0.4976         -DE/DX =    0.0001              !
 ! D3    D(19,1,2,3)            -0.3688         -DE/DX =    0.0001              !
 ! D4    D(19,1,2,6)           179.3414         -DE/DX =    0.0002              !
 ! D5    D(2,1,14,15)          179.5014         -DE/DX =    0.0001              !
 ! D6    D(2,1,14,16)           -0.5219         -DE/DX =    0.0001              !
 ! D7    D(19,1,14,15)          -0.3356         -DE/DX =   -0.0001              !
 ! D8    D(19,1,14,16)         179.641          -DE/DX =   -0.0001              !
 ! D9    D(2,1,19,5)             0.0487         -DE/DX =   -0.0001              !
 ! D10   D(2,1,19,20)         -179.7637         -DE/DX =   -0.0002              !
 ! D11   D(14,1,19,5)          179.8939         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.0815         -DE/DX =   -0.0001              !
 ! D13   D(1,2,3,4)             -0.2108         -DE/DX =    0.0003              !
 ! D14   D(1,2,3,7)            179.9131         -DE/DX =    0.0002              !
 ! D15   D(6,2,3,4)           -179.9221         -DE/DX =    0.0002              !
 ! D16   D(6,2,3,7)              0.2018         -DE/DX =    0.0001              !
 ! D17   D(2,3,4,5)              1.0919         -DE/DX =   -0.0007              !
 ! D18   D(2,3,4,9)            176.7956         -DE/DX =    0.0008              !
 ! D19   D(7,3,4,5)           -179.0317         -DE/DX =   -0.0006              !
 ! D20   D(7,3,4,9)             -3.3279         -DE/DX =    0.0009              !
 ! D21   D(3,4,5,8)            179.1176         -DE/DX =    0.0006              !
 ! D22   D(3,4,5,19)            -1.4088         -DE/DX =    0.0007              !
 ! D23   D(9,4,5,8)              3.4608         -DE/DX =   -0.0009              !
 ! D24   D(9,4,5,19)          -177.0656         -DE/DX =   -0.0008              !
 ! D25   D(3,4,9,10)          -119.9999         -DE/DX =   -0.0044              !
 ! D26   D(3,4,9,12)            53.8744         -DE/DX =   -0.002               !
 ! D27   D(5,4,9,10)            55.5725         -DE/DX =   -0.0028              !
 ! D28   D(5,4,9,12)          -130.5532         -DE/DX =   -0.0005              !
 ! D29   D(4,5,19,1)             0.8562         -DE/DX =   -0.0003              !
 ! D30   D(4,5,19,20)         -179.3324         -DE/DX =   -0.0002              !
 ! D31   D(8,5,19,1)          -179.6729         -DE/DX =   -0.0002              !
 ! D32   D(8,5,19,20)            0.1385         -DE/DX =   -0.0001              !
 ! D33   D(4,9,10,11)           -3.797          -DE/DX =    0.0012              !
 ! D34   D(4,9,10,13)          177.1415         -DE/DX =    0.0012              !
 ! D35   D(12,9,10,11)        -177.4613         -DE/DX =   -0.0012              !
 ! D36   D(12,9,10,13)           3.4772         -DE/DX =   -0.0012              !
 ! D37   D(1,14,16,17)          -0.0118         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         179.9672         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        179.9639         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)         -0.0571         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.03168714 RMS(Int)=  0.04690385
 Iteration  2 RMS(Cart)=  0.01432933 RMS(Int)=  0.04411561
 Iteration  3 RMS(Cart)=  0.00650217 RMS(Int)=  0.04310526
 Iteration  4 RMS(Cart)=  0.00296738 RMS(Int)=  0.04270227
 Iteration  5 RMS(Cart)=  0.00135588 RMS(Int)=  0.04253069
 Iteration  6 RMS(Cart)=  0.00061973 RMS(Int)=  0.04245492
 Iteration  7 RMS(Cart)=  0.00028328 RMS(Int)=  0.04242085
 Iteration  8 RMS(Cart)=  0.00012949 RMS(Int)=  0.04240539
 Iteration  9 RMS(Cart)=  0.00005919 RMS(Int)=  0.04239835
 Iteration 10 RMS(Cart)=  0.00002706 RMS(Int)=  0.04239514
 Iteration 11 RMS(Cart)=  0.00001237 RMS(Int)=  0.04239367
 Iteration 12 RMS(Cart)=  0.00000565 RMS(Int)=  0.04239300
 Iteration 13 RMS(Cart)=  0.00000258 RMS(Int)=  0.04239269
 Iteration 14 RMS(Cart)=  0.00000118 RMS(Int)=  0.04239255
 Iteration 15 RMS(Cart)=  0.00000054 RMS(Int)=  0.04239249
 Iteration  1 RMS(Cart)=  0.03174436 RMS(Int)=  0.03017091
 Iteration  2 RMS(Cart)=  0.03183841 RMS(Int)=  0.02809887
 Iteration  3 RMS(Cart)=  0.02843638 RMS(Int)=  0.03190900
 Iteration  4 RMS(Cart)=  0.01558103 RMS(Int)=  0.03574098
 Iteration  5 RMS(Cart)=  0.00848616 RMS(Int)=  0.03818990
 Iteration  6 RMS(Cart)=  0.00460612 RMS(Int)=  0.03960443
 Iteration  7 RMS(Cart)=  0.00249534 RMS(Int)=  0.04039291
 Iteration  8 RMS(Cart)=  0.00135042 RMS(Int)=  0.04082568
 Iteration  9 RMS(Cart)=  0.00073040 RMS(Int)=  0.04106148
 Iteration 10 RMS(Cart)=  0.00039493 RMS(Int)=  0.04118946
 Iteration 11 RMS(Cart)=  0.00021350 RMS(Int)=  0.04125879
 Iteration 12 RMS(Cart)=  0.00011541 RMS(Int)=  0.04129631
 Iteration 13 RMS(Cart)=  0.00006238 RMS(Int)=  0.04131660
 Iteration 14 RMS(Cart)=  0.00003372 RMS(Int)=  0.04132758
 Iteration 15 RMS(Cart)=  0.00001823 RMS(Int)=  0.04133351
 Iteration 16 RMS(Cart)=  0.00000985 RMS(Int)=  0.04133672
 Iteration 17 RMS(Cart)=  0.00000532 RMS(Int)=  0.04133845
 Iteration 18 RMS(Cart)=  0.00000288 RMS(Int)=  0.04133939
 Iteration 19 RMS(Cart)=  0.00000156 RMS(Int)=  0.04133989
 Iteration 20 RMS(Cart)=  0.00000084 RMS(Int)=  0.04134017
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:32:25 2018, MaxMem=    52428800 cpu:               2.8 elap:               1.2
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.309112   -1.386767    0.110829
      2          6           0       -0.980283   -0.823624   -0.073206
      3          6           0       -1.195141    0.554697    0.078376
      4          6           0       -0.146285    1.435111    0.466618
      5          6           0        1.155180    0.876888    0.570750
      6          1           0       -1.821615   -1.471178   -0.353486
      7          1           0       -2.199908    0.964892   -0.093568
      8          1           0        2.003596    1.539992    0.787792
      9          6           0       -0.358705    2.931738    0.433826
     10          6           0       -0.089876    3.682403   -0.651191
     11          1           0        0.475093    3.289287   -1.509036
     12          1           0       -1.077868    3.352936    1.155566
     13          1           0       -0.410731    4.729413   -0.721802
     14          6           0        0.590739   -2.851289   -0.036957
     15          1           0        1.643498   -3.130054    0.122027
     16          6           0       -0.299635   -3.813450   -0.334468
     17          1           0       -1.362264   -3.604538   -0.503725
     18          1           0        0.005410   -4.862853   -0.421132
     19          6           0        1.372887   -0.503747    0.426715
     20          1           0        2.386795   -0.909857    0.546073
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.418991   0.000000
     3  C    2.456239   1.403178   0.000000
     4  C    2.880446   2.467559   1.423363   0.000000
     5  C    2.459978   2.804750   2.422860   1.419954   0.000000
     6  H    2.182363   1.098054   2.164057   3.453378   3.902427
     7  H    3.444889   2.164877   1.098810   2.179973   3.421357
     8  H    3.448982   3.902760   3.421403   2.176267   1.098464
     9  C    4.381756   3.840076   2.544856   1.511981   2.555974
    10  C    5.141629   4.629382   3.396532   2.510578   3.303668
    11  H    4.951464   4.593013   3.575967   2.779800   3.256947
    12  H    5.047769   4.354659   3.000706   2.240658   3.385163
    13  H    6.214427   5.619723   4.322480   3.512079   4.354850
    14  C    1.498660   2.565317   3.847520   4.378358   3.819320
    15  H    2.195395   3.498851   4.651576   4.915567   4.061451
    16  C    2.541191   3.077433   4.478066   5.311558   4.993513
    17  H    2.844237   2.839848   4.203095   5.274300   5.251210
    18  H    3.529644   4.172290   5.571415   6.362033   5.937207
    19  C    1.418142   2.426860   2.799358   2.463462   1.405096
    20  H    2.175696   3.424640   3.897938   3.452779   2.170240
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.478932   0.000000
     8  H    5.000190   4.333242   0.000000
     9  C    4.705915   2.745297   2.764545   0.000000
    10  C    5.444902   3.485405   3.323134   1.346488   0.000000
    11  H    5.410379   3.816018   3.266768   2.144242   1.099831
    12  H    5.109058   2.919257   3.594084   1.102503   2.085437
    13  H    6.369739   4.215145   4.275541   2.137713   1.097343
    14  C    2.797204   4.728019   4.686121   5.879327   6.597701
    15  H    3.871045   5.620217   4.730988   6.391506   7.071918
    16  C    2.793389   5.147973   5.934954   6.789059   7.505473
    17  H    2.187418   4.663643   6.281976   6.679000   7.398664
    18  H    3.853057   6.239658   6.815473   7.849788   8.548883
    19  C    3.427751   3.897751   2.169110   3.847208   4.563486
    20  H    4.339932   4.996166   2.491391   4.723157   5.353148
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.084775   0.000000
    13  H    1.865042   2.421625   0.000000
    14  C    6.315621   6.534430   7.677174   0.000000
    15  H    6.725584   7.106560   8.167198   1.100585   0.000000
    16  C    7.240766   7.360906   8.552361   1.344259   2.109783
    17  H    7.204954   7.158252   8.390930   2.144640   3.106656
    18  H    8.237811   8.435558   9.605994   2.129927   2.445597
    19  C    4.352042   4.627248   5.646799   2.517480   2.657735
    20  H    5.050831   5.526914   6.421450   2.708303   2.379408
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096117   0.000000
    18  H    1.096271   1.860298   0.000000
    19  C    3.785613   4.238122   4.646573   0.000000
    20  H    4.052544   4.734853   4.715152   1.098719   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.58D-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        1.404414    0.229513    0.017806
      2          6           0        0.787609   -1.046752    0.082889
      3          6           0       -0.601290   -1.170923    0.239264
      4          6           0       -1.440582   -0.030686    0.385587
      5          6           0       -0.826796    1.241420    0.239708
      6          1           0        1.401715   -1.952725   -0.005488
      7          1           0       -1.052850   -2.172383    0.262775
      8          1           0       -1.455045    2.142153    0.264339
      9          6           0       -2.944411   -0.185022    0.357905
     10          6           0       -3.663822   -0.111348   -0.777898
     11          1           0       -3.231421    0.252094   -1.721596
     12          1           0       -3.409420   -0.725753    1.198672
     13          1           0       -4.722733   -0.397509   -0.809245
     14          6           0        2.882325    0.416320   -0.146092
     15          1           0        3.204961    1.467400   -0.195328
     16          6           0        3.808788   -0.553770   -0.233399
     17          1           0        3.555660   -1.619394   -0.190444
     18          1           0        4.872056   -0.314998   -0.352805
     19          6           0        0.564412    1.369811    0.090207
     20          1           0        1.013192    2.369741    0.013260
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1910649           0.6944528           0.6228462
 Leave Link  202 at Wed Apr  4 10:32:26 2018, MaxMem=    52428800 cpu:               0.7 elap:               0.4
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.3767143824 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=      5 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 Wed Apr  4 10:32:26 2018, MaxMem=    52428800 cpu:               0.6 elap:               0.3
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:32:28 2018, MaxMem=    52428800 cpu:               2.8 elap:               1.5
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:32:28 2018, MaxMem=    52428800 cpu:               0.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.998572    0.053008    0.002470    0.006090 Ang=   6.12 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:32:29 2018, MaxMem=    52428800 cpu:               1.6 elap:               0.7
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.215489497627    
 DIIS: error= 2.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.215489497627     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
 Gap=     0.509 Goal=   None    Shift=    0.000
 GapD=    0.509 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=7.66D-03 MaxDP=1.15D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.292883620293     Delta-E=       -0.077394122666 Rises=F Damp=F
 DIIS: error= 2.53D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.292883620293     IErMin= 2 ErrMin= 2.53D-03
 ErrMax= 2.53D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 2.44D-02
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02
 Coeff-Com: -0.968D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.944D-01 0.109D+01
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=9.03D-04 MaxDP=1.44D-02 DE=-7.74D-02 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.293966319737     Delta-E=       -0.001082699443 Rises=F Damp=F
 DIIS: error= 8.96D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.293966319737     IErMin= 3 ErrMin= 8.96D-04
 ErrMax= 8.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 3.25D-04
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03
 Coeff-Com: -0.328D-01 0.327D+00 0.706D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.325D-01 0.324D+00 0.708D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=2.78D-04 MaxDP=4.98D-03 DE=-1.08D-03 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.293984022083     Delta-E=       -0.000017702347 Rises=F Damp=F
 DIIS: error= 8.45D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.293984022083     IErMin= 4 ErrMin= 8.45D-04
 ErrMax= 8.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-05 BMatP= 4.10D-05
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.45D-03
 Coeff-Com: -0.500D-02 0.288D-01 0.466D+00 0.510D+00
 Coeff-En:   0.000D+00 0.000D+00 0.429D+00 0.571D+00
 Coeff:     -0.496D-02 0.286D-01 0.466D+00 0.511D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=1.37D-04 MaxDP=2.25D-03 DE=-1.77D-05 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.294028945352     Delta-E=       -0.000044923269 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.294028945352     IErMin= 5 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-07 BMatP= 3.15D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com: -0.119D-02 0.148D-02 0.199D+00 0.243D+00 0.557D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.119D-02 0.148D-02 0.199D+00 0.243D+00 0.558D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=2.57D-05 MaxDP=5.57D-04 DE=-4.49D-05 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.294029626601     Delta-E=       -0.000000681249 Rises=F Damp=F
 DIIS: error= 7.89D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.294029626601     IErMin= 6 ErrMin= 7.89D-05
 ErrMax= 7.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 7.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.746D-03-0.776D-02-0.876D-02 0.672D-02 0.366D+00 0.643D+00
 Coeff:      0.746D-03-0.776D-02-0.876D-02 0.672D-02 0.366D+00 0.643D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=2.63D-04 DE=-6.81D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.294029905004     Delta-E=       -0.000000278404 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.294029905004     IErMin= 7 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 2.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-03-0.409D-02-0.138D-01-0.833D-02 0.159D+00 0.329D+00
 Coeff-Com:  0.538D+00
 Coeff:      0.438D-03-0.409D-02-0.138D-01-0.833D-02 0.159D+00 0.329D+00
 Coeff:      0.538D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=2.51D-06 MaxDP=5.10D-05 DE=-2.78D-07 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.294029917464     Delta-E=       -0.000000012459 Rises=F Damp=F
 DIIS: error= 3.28D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.294029917464     IErMin= 8 ErrMin= 3.28D-06
 ErrMax= 3.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-10 BMatP= 1.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-03-0.174D-02-0.662D-02-0.453D-02 0.652D-01 0.140D+00
 Coeff-Com:  0.287D+00 0.521D+00
 Coeff:      0.191D-03-0.174D-02-0.662D-02-0.453D-02 0.652D-01 0.140D+00
 Coeff:      0.287D+00 0.521D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=6.71D-07 MaxDP=1.26D-05 DE=-1.25D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.294029918294     Delta-E=       -0.000000000830 Rises=F Damp=F
 DIIS: error= 9.48D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.294029918294     IErMin= 9 ErrMin= 9.48D-07
 ErrMax= 9.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-11 BMatP= 7.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.487D-04-0.435D-03-0.183D-02-0.137D-02 0.149D-01 0.339D-01
 Coeff-Com:  0.841D-01 0.273D+00 0.598D+00
 Coeff:      0.487D-04-0.435D-03-0.183D-02-0.137D-02 0.149D-01 0.339D-01
 Coeff:      0.841D-01 0.273D+00 0.598D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=2.29D-07 MaxDP=6.31D-06 DE=-8.30D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.294029918368     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 4.17D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -382.294029918368     IErMin=10 ErrMin= 4.17D-07
 ErrMax= 4.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 7.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.663D-05-0.555D-04-0.278D-03-0.245D-03 0.131D-02 0.370D-02
 Coeff-Com:  0.154D-01 0.990D-01 0.360D+00 0.521D+00
 Coeff:      0.663D-05-0.555D-04-0.278D-03-0.245D-03 0.131D-02 0.370D-02
 Coeff:      0.154D-01 0.990D-01 0.360D+00 0.521D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=8.20D-08 MaxDP=2.02D-06 DE=-7.49D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.294029918385     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 4.34D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -382.294029918385     IErMin=11 ErrMin= 4.34D-08
 ErrMax= 4.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 1.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-06-0.465D-06-0.594D-05-0.172D-04-0.158D-03-0.204D-03
 Coeff-Com:  0.656D-03 0.143D-01 0.680D-01 0.139D+00 0.778D+00
 Coeff:      0.161D-06-0.465D-06-0.594D-05-0.172D-04-0.158D-03-0.204D-03
 Coeff:      0.656D-03 0.143D-01 0.680D-01 0.139D+00 0.778D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.69D-07 DE=-1.66D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.294029918385     Delta-E=       -0.000000000000 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -382.294029918385     IErMin=12 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-14 BMatP= 1.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.543D-06 0.498D-05 0.239D-04 0.143D-04-0.199D-03-0.446D-03
 Coeff-Com: -0.125D-02-0.331D-02-0.450D-02 0.101D-01 0.346D+00 0.654D+00
 Coeff:     -0.543D-06 0.498D-05 0.239D-04 0.143D-04-0.199D-03-0.446D-03
 Coeff:     -0.125D-02-0.331D-02-0.450D-02 0.101D-01 0.346D+00 0.654D+00
 Gap=     0.213 Goal=   None    Shift=    0.000
 RMSDP=4.13D-09 MaxDP=8.62D-08 DE=-3.41D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.294029918     A.U. after   12 cycles
            NFock= 12  Conv=0.41D-08     -V/T= 2.0171
 KE= 3.758578465013D+02 PE=-1.777439872499D+03 EE= 5.729112816967D+02
 Leave Link  502 at Wed Apr  4 10:32:41 2018, MaxMem=    52428800 cpu:              38.1 elap:              11.7
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:32:42 2018, MaxMem=    52428800 cpu:               1.3 elap:               0.7
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:32:42 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:32:46 2018, MaxMem=    52428800 cpu:               9.5 elap:               4.0
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-5.15170816D-02-5.26430441D-02-6.18397046D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000416408   -0.001159905   -0.000026302
      2        6          -0.001446429    0.000524562    0.000045418
      3        6          -0.004280499    0.002941860    0.008549666
      4        6           0.014000618   -0.009305129   -0.017716324
      5        6          -0.000814274    0.002859433    0.006532497
      6        1           0.000076767    0.000551950   -0.000125601
      7        1          -0.000293517   -0.000173243    0.000435901
      8        1           0.000332991   -0.000237863    0.000524398
      9        6          -0.025493390    0.005748373   -0.014112662
     10        6           0.008374463   -0.003611975    0.004803878
     11        1           0.000438045    0.001065379    0.002174431
     12        1           0.006684788   -0.000245429    0.007847292
     13        1           0.000600447    0.000049567    0.000896254
     14        6          -0.000183085   -0.000371879   -0.000103924
     15        1          -0.000089724    0.000012083   -0.000019430
     16        6           0.000222571    0.000376133    0.000145923
     17        1           0.000089135    0.000023774    0.000051934
     18        1           0.000009776    0.000050843   -0.000010349
     19        6           0.001278789    0.000586284    0.000341720
     20        1           0.000076122    0.000315180   -0.000234719
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.025493390 RMS     0.005564204
 Leave Link  716 at Wed Apr  4 10:32:46 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.010736189 RMS     0.002364209
 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 = .16834D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00754   0.01175   0.01533   0.01831   0.01885
     Eigenvalues ---    0.01918   0.01925   0.01937   0.01976   0.01983
     Eigenvalues ---    0.02150   0.02502   0.02821   0.02962   0.03651
     Eigenvalues ---    0.04256   0.13663   0.15143   0.15892   0.15993
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16005   0.16026
     Eigenvalues ---    0.16105   0.17803   0.21957   0.22006   0.22825
     Eigenvalues ---    0.23347   0.24048   0.24976   0.32396   0.32718
     Eigenvalues ---    0.33637   0.33721   0.33829   0.33867   0.33950
     Eigenvalues ---    0.34102   0.34103   0.34127   0.34171   0.34272
     Eigenvalues ---    0.39296   0.39541   0.42134   0.42772   0.43486
     Eigenvalues ---    0.46129   0.55673   0.563851000.000001000.00000
     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=-6.59008898D-03 EMin= 7.53620371D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.07081565 RMS(Int)=  0.01539377
 Iteration  2 RMS(Cart)=  0.02278996 RMS(Int)=  0.00168447
 Iteration  3 RMS(Cart)=  0.00065329 RMS(Int)=  0.00156487
 Iteration  4 RMS(Cart)=  0.00000150 RMS(Int)=  0.00156487
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00156487
 Iteration  1 RMS(Cart)=  0.00025803 RMS(Int)=  0.00013101
 Iteration  2 RMS(Cart)=  0.00014135 RMS(Int)=  0.00014634
 Iteration  3 RMS(Cart)=  0.00007743 RMS(Int)=  0.00016538
 Iteration  4 RMS(Cart)=  0.00004242 RMS(Int)=  0.00017800
 Iteration  5 RMS(Cart)=  0.00002324 RMS(Int)=  0.00018542
 Iteration  6 RMS(Cart)=  0.00001273 RMS(Int)=  0.00018962
 Iteration  7 RMS(Cart)=  0.00000697 RMS(Int)=  0.00019196
 Iteration  8 RMS(Cart)=  0.00000382 RMS(Int)=  0.00019325
 Iteration  9 RMS(Cart)=  0.00000209 RMS(Int)=  0.00019396
 Iteration 10 RMS(Cart)=  0.00000115 RMS(Int)=  0.00019435
 Iteration 11 RMS(Cart)=  0.00000063 RMS(Int)=  0.00019457
 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        2.68151   0.00245   0.00000   0.00367   0.00338   2.68489
    R2        2.83206  -0.00009   0.00000   0.00050   0.00050   2.83256
    R3        2.67990   0.00197   0.00000   0.00332   0.00302   2.68292
    R4        2.65162  -0.00050   0.00000   0.00191   0.00192   2.65354
    R5        2.07502  -0.00035   0.00000  -0.00068  -0.00068   2.07435
    R6        2.68977  -0.00208   0.00000  -0.00940  -0.00910   2.68066
    R7        2.07645   0.00014   0.00000  -0.00049  -0.00049   2.07596
    R8        2.68332  -0.00165   0.00000  -0.00658  -0.00628   2.67704
    R9        2.85723   0.00426   0.00000   0.02274   0.02274   2.87997
   R10        2.07580   0.00022   0.00000  -0.00048  -0.00048   2.07532
   R11        2.65525  -0.00033   0.00000   0.00200   0.00199   2.65723
   R12        2.54449  -0.00586   0.00000  -0.01643  -0.01643   2.52807
   R13        2.08343   0.00068   0.00000   0.00149   0.00149   2.08492
   R14        2.07838  -0.00185   0.00000  -0.00530  -0.00530   2.07308
   R15        2.07368  -0.00019   0.00000  -0.00047  -0.00047   2.07321
   R16        2.07980  -0.00009   0.00000  -0.00035  -0.00035   2.07945
   R17        2.54028  -0.00058   0.00000  -0.00080  -0.00080   2.53948
   R18        2.07136  -0.00009   0.00000  -0.00032  -0.00032   2.07104
   R19        2.07165  -0.00005   0.00000  -0.00005  -0.00005   2.07160
   R20        2.07628  -0.00007   0.00000  -0.00015  -0.00015   2.07613
    A1        2.14813  -0.00029   0.00000  -0.00201  -0.00182   2.14630
    A2        2.05261   0.00054   0.00000   0.00422   0.00380   2.05641
    A3        2.08229  -0.00025   0.00000  -0.00203  -0.00184   2.08045
    A4        2.11176  -0.00026   0.00000   0.00015   0.00007   2.11183
    A5        2.08896   0.00055   0.00000   0.00203   0.00207   2.09103
    A6        2.08235  -0.00029   0.00000  -0.00214  -0.00210   2.08025
    A7        2.12260  -0.00221   0.00000  -0.01110  -0.01057   2.11203
    A8        2.08267   0.00093   0.00000   0.00360   0.00334   2.08600
    A9        2.07784   0.00128   0.00000   0.00754   0.00727   2.08511
   A10        2.04006   0.00471   0.00000   0.02343   0.02155   2.06161
   A11        2.09766  -0.00245   0.00000   0.00525   0.00191   2.09957
   A12        2.11705  -0.00104   0.00000   0.00257  -0.00080   2.11625
   A13        2.07726   0.00134   0.00000   0.00785   0.00758   2.08484
   A14        2.11856  -0.00185   0.00000  -0.00999  -0.00948   2.10907
   A15        2.08718   0.00051   0.00000   0.00230   0.00203   2.08922
   A16        2.14274   0.00182   0.00000   0.02577   0.01831   2.16104
   A17        2.04385  -0.00330   0.00000  -0.00128  -0.00915   2.03470
   A18        2.03171   0.00506   0.00000   0.05151   0.04437   2.07608
   A19        2.13153   0.00024   0.00000   0.00204   0.00200   2.13353
   A20        2.12398  -0.00071   0.00000  -0.00276  -0.00280   2.12119
   A21        2.02756   0.00045   0.00000   0.00051   0.00048   2.02804
   A22        1.99657   0.00009   0.00000   0.00021   0.00021   1.99678
   A23        2.21031  -0.00016   0.00000  -0.00076  -0.00077   2.20955
   A24        2.07630   0.00007   0.00000   0.00055   0.00055   2.07685
   A25        2.14109  -0.00005   0.00000  -0.00012  -0.00013   2.14096
   A26        2.11571   0.00000   0.00000   0.00023   0.00022   2.11593
   A27        2.02639   0.00005   0.00000  -0.00011  -0.00011   2.02628
   A28        2.11581  -0.00069   0.00000  -0.00133  -0.00143   2.11438
   A29        2.07861   0.00064   0.00000   0.00175   0.00180   2.08040
   A30        2.08867   0.00005   0.00000  -0.00036  -0.00031   2.08836
    D1        3.13977  -0.00000   0.00000   0.00366   0.00367  -3.13975
    D2       -0.01828   0.00027   0.00000   0.00692   0.00690  -0.01138
    D3       -0.02097   0.00058   0.00000   0.01502   0.01497  -0.00600
    D4        3.10416   0.00084   0.00000   0.01828   0.01821   3.12237
    D5        3.12547   0.00026   0.00000   0.01292   0.01287   3.13834
    D6       -0.01700   0.00023   0.00000   0.00825   0.00821  -0.00879
    D7        0.00334  -0.00034   0.00000   0.00131   0.00135   0.00469
    D8       -3.13914  -0.00036   0.00000  -0.00336  -0.00331   3.14074
    D9        0.01509  -0.00049   0.00000  -0.01157  -0.01151   0.00359
   D10       -3.11132  -0.00083   0.00000  -0.01656  -0.01644  -3.12775
   D11        3.13829   0.00007   0.00000  -0.00066  -0.00065   3.13764
   D12        0.01188  -0.00027   0.00000  -0.00564  -0.00557   0.00630
   D13       -0.03894   0.00115   0.00000   0.01916   0.01905  -0.01989
   D14        3.11680   0.00091   0.00000   0.01554   0.01550   3.13230
   D15        3.11906   0.00088   0.00000   0.01588   0.01580   3.13485
   D16       -0.00839   0.00064   0.00000   0.01226   0.01225   0.00386
   D17        0.10101  -0.00251   0.00000  -0.05328  -0.05393   0.04708
   D18        2.99209   0.00264   0.00000   0.08228   0.08301   3.07511
   D19       -3.05469  -0.00227   0.00000  -0.04970  -0.05042  -3.10511
   D20       -0.16361   0.00288   0.00000   0.08586   0.08653  -0.07708
   D21        3.05571   0.00218   0.00000   0.04748   0.04816   3.10387
   D22       -0.10671   0.00258   0.00000   0.05665   0.05731  -0.04941
   D23        0.16760  -0.00283   0.00000  -0.09014  -0.09062   0.07698
   D24       -2.99483  -0.00243   0.00000  -0.08098  -0.08147  -3.07630
   D25       -1.57080  -0.01074   0.00000   0.00000   0.00001  -1.57079
   D26        1.17750   0.00071   0.00000   0.23150   0.22976   1.40725
   D27        1.30906  -0.00454   0.00000   0.14468   0.14456   1.45363
   D28       -2.22583   0.00691   0.00000   0.37617   0.37431  -1.85151
   D29        0.05095  -0.00136   0.00000  -0.02638  -0.02620   0.02475
   D30       -3.10591  -0.00101   0.00000  -0.02134  -0.02123  -3.12714
   D31       -3.11159  -0.00095   0.00000  -0.01710  -0.01696  -3.12855
   D32        0.01473  -0.00060   0.00000  -0.01206  -0.01199   0.00274
   D33       -0.20689   0.00339   0.00000   0.10371   0.10598  -0.10090
   D34        2.95134   0.00562   0.00000   0.11950   0.12177   3.07312
   D35       -2.95772  -0.00625   0.00000  -0.11532  -0.11760  -3.07531
   D36        0.20052  -0.00402   0.00000  -0.09953  -0.10181   0.09871
   D37       -0.00022  -0.00002   0.00000   0.00015   0.00015  -0.00008
   D38        3.14158  -0.00000   0.00000   0.00595   0.00595  -3.13565
   D39        3.14045  -0.00004   0.00000  -0.00471  -0.00471   3.13574
   D40       -0.00093  -0.00003   0.00000   0.00109   0.00109   0.00017
         Item               Value     Threshold  Converged?
 Maximum Force            0.007860     0.000450     NO 
 RMS     Force            0.001683     0.000300     NO 
 Maximum Displacement     0.417487     0.001800     NO 
 RMS     Displacement     0.089695     0.001200     NO 
 Predicted change in Energy=-4.375639D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:32:47 2018, MaxMem=    52428800 cpu:               1.0 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.310603   -1.398742    0.106722
      2          6           0       -0.973901   -0.835172   -0.119232
      3          6           0       -1.186883    0.548119   -0.005650
      4          6           0       -0.131754    1.422292    0.361492
      5          6           0        1.157828    0.868441    0.554009
      6          1           0       -1.813256   -1.484864   -0.399092
      7          1           0       -2.188127    0.958898   -0.194280
      8          1           0        1.997972    1.530206    0.803592
      9          6           0       -0.358358    2.928976    0.395851
     10          6           0       -0.157582    3.736204   -0.651895
     11          1           0        0.276921    3.376726   -1.592878
     12          1           0       -0.856943    3.332858    1.293372
     13          1           0       -0.392892    4.806736   -0.604857
     14          6           0        0.588112   -2.867541   -0.004599
     15          1           0        1.632550   -3.149496    0.196720
     16          6           0       -0.298723   -3.829459   -0.311413
     17          1           0       -1.353998   -3.617257   -0.517478
     18          1           0        0.000469   -4.882794   -0.363581
     19          6           0        1.371230   -0.517001    0.443274
     20          1           0        2.376730   -0.927131    0.609922
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420781   0.000000
     3  C    2.458731   1.404192   0.000000
     4  C    2.866849   2.456919   1.418544   0.000000
     5  C    2.461295   2.810661   2.431767   1.416628   0.000000
     6  H    2.184958   1.097697   2.163368   3.443471   3.908169
     7  H    3.448582   2.167640   1.098549   2.179974   3.429800
     8  H    3.451315   3.908791   3.429674   2.177804   1.098211
     9  C    4.388650   3.848768   2.552672   1.524017   2.563131
    10  C    5.211753   4.674140   3.411888   2.526224   3.377658
    11  H    5.069010   4.634249   3.558515   2.793991   3.417106
    12  H    5.015909   4.402454   3.090484   2.246010   3.267922
    13  H    6.285635   5.692497   4.373246   3.529374   4.388379
    14  C    1.498924   2.565843   3.849330   4.365192   3.820233
    15  H    2.195628   3.499930   4.654300   4.903179   4.061629
    16  C    2.540570   3.075476   4.477221   5.297317   4.994072
    17  H    2.842944   2.836031   4.200030   5.259612   5.251556
    18  H    3.529304   4.170413   5.570703   6.348017   5.937858
    19  C    1.419741   2.432547   2.807126   2.454894   1.406148
    20  H    2.178189   3.430284   3.905717   3.445867   2.170928
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.480816   0.000000
     8  H    5.006251   4.341148   0.000000
     9  C    4.714939   2.752729   2.770397   0.000000
    10  C    5.483130   3.470728   3.410466   1.337796   0.000000
    11  H    5.424852   3.725376   3.480620   2.135205   1.097026
    12  H    5.195134   3.101749   3.411742   1.103291   2.106147
    13  H    6.453216   4.265829   4.293670   2.128048   1.097097
    14  C    2.798927   4.731291   4.688395   5.886916   6.677162
    15  H    3.872928   5.623998   4.733015   6.399312   7.165025
    16  C    2.792602   5.148973   5.936669   6.795603   7.574635
    17  H    2.184498   4.662769   6.283096   6.684208   7.451366
    18  H    3.851855   6.240511   6.817542   7.856796   8.625267
    19  C    3.433263   3.905608   2.171103   3.855967   4.650421
    20  H    4.345706   5.004175   2.493886   4.732451   5.455420
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.101291   0.000000
    13  H    1.862730   2.447637   0.000000
    14  C    6.450607   6.497528   7.759974   0.000000
    15  H    6.901591   7.030017   8.249034   1.100400   0.000000
    16  C    7.341840   7.361095   8.641691   1.343836   2.109588
    17  H    7.261692   7.199329   8.479092   2.144041   3.106179
    18  H    8.355074   8.424820   9.700512   2.129657   2.445802
    19  C    4.528193   4.528669   5.705513   2.517718   2.656898
    20  H    5.271120   5.391776   6.482570   2.709609   2.379800
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095947   0.000000
    18  H    1.096245   1.860067   0.000000
    19  C    3.785587   4.238101   4.646520   0.000000
    20  H    4.053444   4.735625   4.716100   1.098639   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 6.39D-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        1.414370    0.229488    0.007820
      2          6           0        0.792193   -1.045035    0.092110
      3          6           0       -0.600596   -1.162401    0.226714
      4          6           0       -1.426615   -0.011940    0.306715
      5          6           0       -0.813617    1.259717    0.188576
      6          1           0        1.403528   -1.955216    0.039382
      7          1           0       -1.056984   -2.160193    0.280866
      8          1           0       -1.436713    2.163759    0.211519
      9          6           0       -2.942624   -0.156512    0.365395
     10          6           0       -3.730367   -0.183793   -0.715538
     11          1           0       -3.342550   -0.009959   -1.726896
     12          1           0       -3.377473   -0.401117    1.349430
     13          1           0       -4.811258   -0.352912   -0.633715
     14          6           0        2.895623    0.406126   -0.138687
     15          1           0        3.225287    1.454541   -0.193693
     16          6           0        3.816785   -0.570417   -0.199671
     17          1           0        3.556316   -1.633568   -0.145217
     18          1           0        4.883587   -0.339939   -0.302455
     19          6           0        0.581316    1.378095    0.056671
     20          1           0        1.037447    2.374639   -0.019845
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2531141           0.6880390           0.6157218
 Leave Link  202 at Wed Apr  4 10:32:47 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.6820359500 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=      5 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 Wed Apr  4 10:32:47 2018, MaxMem=    52428800 cpu:               1.2 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:32:48 2018, MaxMem=    52428800 cpu:               2.3 elap:               1.0
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:32:49 2018, MaxMem=    52428800 cpu:               0.5 elap:               0.3
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999834    0.018150   -0.001511    0.000873 Ang=   2.09 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.197027817468    
 Leave Link  401 at Wed Apr  4 10:32:51 2018, MaxMem=    52428800 cpu:               3.9 elap:               2.0
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.283330411107    
 DIIS: error= 7.62D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.283330411107     IErMin= 1 ErrMin= 7.62D-03
 ErrMax= 7.62D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-03 BMatP= 4.22D-03
 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.62D-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= -382.298267096604     Delta-E=       -0.014936685497 Rises=F Damp=F
 DIIS: error= 1.33D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.298267096604     IErMin= 2 ErrMin= 1.33D-03
 ErrMax= 1.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 4.22D-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:     -0.115D+00 0.112D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=5.17D-04 MaxDP=9.27D-03 DE=-1.49D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.298480854516     Delta-E=       -0.000213757912 Rises=F Damp=F
 DIIS: error= 1.48D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.298480854516     IErMin= 2 ErrMin= 1.33D-03
 ErrMax= 1.48D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 7.13D-05
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02
 Coeff-Com: -0.737D-01 0.666D+00 0.408D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.726D-01 0.656D+00 0.416D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=5.29D-03 DE=-2.14D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.298538609162     Delta-E=       -0.000057754646 Rises=F Damp=F
 DIIS: error= 3.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.298538609162     IErMin= 4 ErrMin= 3.03D-04
 ErrMax= 3.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 4.85D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03
 Coeff-Com: -0.446D-02 0.258D-01 0.174D+00 0.805D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.445D-02 0.257D-01 0.173D+00 0.805D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.00D-05 MaxDP=1.02D-03 DE=-5.78D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.298540880047     Delta-E=       -0.000002270885 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.298540880047     IErMin= 5 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-07 BMatP= 2.22D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.111D-02-0.190D-01 0.852D-01 0.496D+00 0.437D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.113D+00 0.887D+00
 Coeff:      0.110D-02-0.190D-01 0.851D-01 0.495D+00 0.437D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=2.81D-04 DE=-2.27D-06 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.298541534158     Delta-E=       -0.000000654111 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.298541534158     IErMin= 6 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-09 BMatP= 4.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.788D-03-0.826D-02 0.591D-02 0.526D-01 0.131D+00 0.818D+00
 Coeff:      0.788D-03-0.826D-02 0.591D-02 0.526D-01 0.131D+00 0.818D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=4.39D-05 DE=-6.54D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.298534215808     Delta-E=        0.000007318351 Rises=F Damp=F
 DIIS: error= 9.04D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.298534215808     IErMin= 1 ErrMin= 9.04D-06
 ErrMax= 9.04D-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=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=4.39D-05 DE= 7.32D-06 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.298534208230     Delta-E=        0.000000007578 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.298534215808     IErMin= 1 ErrMin= 9.04D-06
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-09 BMatP= 2.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.649D+00 0.351D+00
 Coeff:      0.649D+00 0.351D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=5.58D-05 DE= 7.58D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.298534219078     Delta-E=       -0.000000010848 Rises=F Damp=F
 DIIS: error= 7.44D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.298534219078     IErMin= 3 ErrMin= 7.44D-07
 ErrMax= 7.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-11 BMatP= 2.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D+00 0.176D+00 0.509D+00
 Coeff:      0.315D+00 0.176D+00 0.509D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.71D-07 MaxDP=4.28D-06 DE=-1.08D-08 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.298534219127     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 2.53D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.298534219127     IErMin= 4 ErrMin= 2.53D-07
 ErrMax= 2.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 4.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.599D-03 0.381D-03 0.230D+00 0.770D+00
 Coeff:     -0.599D-03 0.381D-03 0.230D+00 0.770D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=5.10D-08 MaxDP=1.16D-06 DE=-4.87D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.298534219136     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.298534219136     IErMin= 5 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-13 BMatP= 3.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.944D-02-0.504D-02 0.116D+00 0.451D+00 0.447D+00
 Coeff:     -0.944D-02-0.504D-02 0.116D+00 0.451D+00 0.447D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=4.63D-07 DE=-8.75D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.298534219131     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 2.77D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.298534219136     IErMin= 6 ErrMin= 2.77D-08
 ErrMax= 2.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-14 BMatP= 5.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.543D-02-0.308D-02 0.366D-01 0.165D+00 0.246D+00 0.561D+00
 Coeff:     -0.543D-02-0.308D-02 0.366D-01 0.165D+00 0.246D+00 0.561D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.29D-09 MaxDP=9.04D-08 DE= 4.55D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.298534219     A.U. after   12 cycles
            NFock= 12  Conv=0.43D-08     -V/T= 2.0172
 KE= 3.758518212441D+02 PE=-1.776044823869D+03 EE= 5.722124324554D+02
 Leave Link  502 at Wed Apr  4 10:32:58 2018, MaxMem=    52428800 cpu:              24.2 elap:               6.9
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:32:58 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:32:58 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:33:00 2018, MaxMem=    52428800 cpu:               6.7 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.46037868D-02-1.78614899D-02-8.11455214D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000170433   -0.000134497   -0.000033250
      2        6          -0.000190308    0.000255488   -0.000385593
      3        6          -0.001714166   -0.000401195    0.004251392
      4        6           0.005673709    0.002008271   -0.008941771
      5        6          -0.000456678    0.000001543    0.003160773
      6        1           0.000081899   -0.000109598    0.000073530
      7        1           0.000045129    0.000160556   -0.000017461
      8        1           0.000178026    0.000122529    0.000092412
      9        6          -0.011848378   -0.003016985   -0.000579876
     10        6           0.005087523    0.001208059    0.000558303
     11        1           0.000047102   -0.000232752    0.000065501
     12        1           0.003506729   -0.000502108    0.001797485
     13        1          -0.000231162   -0.000102087   -0.000038091
     14        6          -0.000234885   -0.000052609    0.000325176
     15        1           0.000069318   -0.000014009   -0.000178789
     16        6           0.000029883   -0.000093588    0.000341643
     17        1           0.000014151    0.000045268   -0.000135673
     18        1           0.000056944    0.000053990   -0.000171639
     19        6           0.000028077    0.000793864   -0.000111169
     20        1           0.000027519    0.000009860   -0.000072901
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011848378 RMS     0.002388771
 Leave Link  716 at Wed Apr  4 10:33:00 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004259647 RMS     0.000888934
 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 = .59011D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -4.50D-03 DEPred=-4.38D-03 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 5.59D-01 DXNew= 1.4270D+00 1.6770D+00
 Trust test= 1.03D+00 RLast= 5.59D-01 DXMaxT set to 1.43D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00755   0.01065   0.01531   0.01826   0.01884
     Eigenvalues ---    0.01885   0.01920   0.01935   0.01962   0.01983
     Eigenvalues ---    0.02106   0.02439   0.02820   0.02938   0.03653
     Eigenvalues ---    0.04299   0.13689   0.15540   0.15893   0.15993
     Eigenvalues ---    0.16000   0.16000   0.16004   0.16006   0.16030
     Eigenvalues ---    0.16113   0.17766   0.21981   0.22041   0.22896
     Eigenvalues ---    0.23747   0.24243   0.24984   0.32551   0.33165
     Eigenvalues ---    0.33638   0.33722   0.33829   0.33866   0.33950
     Eigenvalues ---    0.34102   0.34103   0.34126   0.34168   0.34348
     Eigenvalues ---    0.39299   0.39565   0.42148   0.42774   0.43497
     Eigenvalues ---    0.46111   0.55939   0.563831000.000001000.00000
     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=-4.21017302D-04 EMin= 7.55183797D-03
 Quartic linear search produced a step of  0.67041.
 Iteration  1 RMS(Cart)=  0.06282651 RMS(Int)=  0.00827922
 Iteration  2 RMS(Cart)=  0.01173717 RMS(Int)=  0.00189329
 Iteration  3 RMS(Cart)=  0.00017533 RMS(Int)=  0.00188631
 Iteration  4 RMS(Cart)=  0.00000050 RMS(Int)=  0.00188631
 Iteration  1 RMS(Cart)=  0.00034230 RMS(Int)=  0.00017816
 Iteration  2 RMS(Cart)=  0.00018864 RMS(Int)=  0.00019898
 Iteration  3 RMS(Cart)=  0.00010396 RMS(Int)=  0.00022501
 Iteration  4 RMS(Cart)=  0.00005729 RMS(Int)=  0.00024239
 Iteration  5 RMS(Cart)=  0.00003157 RMS(Int)=  0.00025268
 Iteration  6 RMS(Cart)=  0.00001740 RMS(Int)=  0.00025854
 Iteration  7 RMS(Cart)=  0.00000959 RMS(Int)=  0.00026182
 Iteration  8 RMS(Cart)=  0.00000528 RMS(Int)=  0.00026364
 Iteration  9 RMS(Cart)=  0.00000291 RMS(Int)=  0.00026465
 Iteration 10 RMS(Cart)=  0.00000160 RMS(Int)=  0.00026521
 Iteration 11 RMS(Cart)=  0.00000088 RMS(Int)=  0.00026552
 ITry= 1 IFail=0 DXMaxC= 3.76D-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        2.68489   0.00019   0.00227  -0.00297  -0.00116   2.68373
    R2        2.83256   0.00003   0.00034   0.00037   0.00070   2.83326
    R3        2.68292   0.00052   0.00203  -0.00106   0.00050   2.68342
    R4        2.65354  -0.00020   0.00128  -0.00007   0.00122   2.65476
    R5        2.07435  -0.00002  -0.00045   0.00064   0.00019   2.07454
    R6        2.68066   0.00010  -0.00610   0.00368  -0.00196   2.67870
    R7        2.07596   0.00002  -0.00033  -0.00015  -0.00048   2.07548
    R8        2.67704  -0.00046  -0.00421   0.00046  -0.00329   2.67375
    R9        2.87997  -0.00206   0.01525  -0.01836  -0.00311   2.87686
   R10        2.07532   0.00023  -0.00032   0.00080   0.00048   2.07580
   R11        2.65723  -0.00056   0.00133  -0.00164  -0.00032   2.65692
   R12        2.52807   0.00080  -0.01101   0.00914  -0.00188   2.52619
   R13        2.08492  -0.00031   0.00100  -0.00280  -0.00180   2.08311
   R14        2.07308   0.00004  -0.00355   0.00375   0.00020   2.07328
   R15        2.07321  -0.00005  -0.00031   0.00004  -0.00028   2.07294
   R16        2.07945   0.00004  -0.00023   0.00036   0.00013   2.07958
   R17        2.53948  -0.00008  -0.00054   0.00034  -0.00020   2.53929
   R18        2.07104   0.00002  -0.00022   0.00029   0.00008   2.07112
   R19        2.07160  -0.00003  -0.00003  -0.00006  -0.00009   2.07151
   R20        2.07613   0.00001  -0.00010   0.00022   0.00012   2.07625
    A1        2.14630  -0.00008  -0.00122   0.00028  -0.00067   2.14563
    A2        2.05641   0.00021   0.00255  -0.00016   0.00178   2.05819
    A3        2.08045  -0.00012  -0.00124  -0.00012  -0.00109   2.07936
    A4        2.11183  -0.00025   0.00005  -0.00124  -0.00129   2.11054
    A5        2.09103  -0.00002   0.00138  -0.00242  -0.00103   2.09000
    A6        2.08025   0.00027  -0.00141   0.00380   0.00240   2.08265
    A7        2.11203  -0.00042  -0.00709   0.00299  -0.00325   2.10878
    A8        2.08600   0.00037   0.00224   0.00079   0.00255   2.08855
    A9        2.08511   0.00005   0.00487  -0.00367   0.00074   2.08585
   A10        2.06161   0.00097   0.01445  -0.00374   0.00769   2.06930
   A11        2.09957  -0.00022   0.00128   0.00710   0.00336   2.10293
   A12        2.11625  -0.00050  -0.00054   0.00015  -0.00540   2.11086
   A13        2.08484   0.00030   0.00508  -0.00197   0.00264   2.08748
   A14        2.10907  -0.00055  -0.00636   0.00058  -0.00498   2.10410
   A15        2.08922   0.00026   0.00136   0.00149   0.00238   2.09160
   A16        2.16104  -0.00007   0.01227  -0.00428  -0.00076   2.16028
   A17        2.03470  -0.00105  -0.00613   0.00555  -0.00933   2.02537
   A18        2.07608   0.00169   0.02975   0.00046   0.02146   2.09753
   A19        2.13353  -0.00030   0.00134  -0.00415  -0.00297   2.13056
   A20        2.12119   0.00011  -0.00187   0.00453   0.00250   2.12368
   A21        2.02804   0.00020   0.00032   0.00074   0.00090   2.02894
   A22        1.99678  -0.00002   0.00014  -0.00033  -0.00020   1.99658
   A23        2.20955   0.00010  -0.00051   0.00122   0.00069   2.21024
   A24        2.07685  -0.00008   0.00037  -0.00084  -0.00048   2.07637
   A25        2.14096  -0.00002  -0.00008  -0.00003  -0.00013   2.14083
   A26        2.11593  -0.00002   0.00015  -0.00017  -0.00003   2.11591
   A27        2.02628   0.00004  -0.00007   0.00026   0.00017   2.02645
   A28        2.11438   0.00010  -0.00096   0.00215   0.00108   2.11545
   A29        2.08040  -0.00004   0.00120  -0.00212  -0.00088   2.07953
   A30        2.08836  -0.00006  -0.00021   0.00002  -0.00015   2.08821
    D1       -3.13975  -0.00007   0.00246  -0.00602  -0.00358   3.13985
    D2       -0.01138   0.00016   0.00463   0.00561   0.01023  -0.00116
    D3       -0.00600   0.00016   0.01004  -0.00539   0.00459  -0.00141
    D4        3.12237   0.00038   0.01221   0.00623   0.01839   3.14076
    D5        3.13834  -0.00000   0.00863  -0.00573   0.00285   3.14120
    D6       -0.00879   0.00016   0.00550   0.00481   0.01027   0.00148
    D7        0.00469  -0.00023   0.00091  -0.00637  -0.00542  -0.00073
    D8        3.14074  -0.00007  -0.00222   0.00418   0.00200  -3.14045
    D9        0.00359  -0.00012  -0.00772   0.00509  -0.00261   0.00098
   D10       -3.12775  -0.00033  -0.01102  -0.00176  -0.01266  -3.14042
   D11        3.13764   0.00009  -0.00043   0.00570   0.00525  -3.14030
   D12        0.00630  -0.00011  -0.00374  -0.00116  -0.00481   0.00149
   D13       -0.01989   0.00055   0.01277   0.01030   0.02303   0.00314
   D14        3.13230   0.00032   0.01039  -0.00190   0.00855   3.14085
   D15        3.13485   0.00033   0.01059  -0.00121   0.00931  -3.13903
   D16        0.00386   0.00010   0.00821  -0.01341  -0.00518  -0.00132
   D17        0.04708  -0.00122  -0.03616  -0.01445  -0.05139  -0.00432
   D18        3.07511   0.00125   0.05565   0.02006   0.07678  -3.13130
   D19       -3.10511  -0.00099  -0.03380  -0.00223  -0.03692   3.14115
   D20       -0.07708   0.00148   0.05801   0.03228   0.09125   0.01417
   D21        3.10387   0.00102   0.03229   0.00366   0.03661   3.14048
   D22       -0.04941   0.00126   0.03842   0.01417   0.05328   0.00387
   D23        0.07698  -0.00150  -0.06075  -0.03167  -0.09277  -0.01579
   D24       -3.07630  -0.00126  -0.05462  -0.02116  -0.07610   3.13079
   D25       -1.57079  -0.00426   0.00000   0.00000   0.00000  -1.57079
   D26        1.40725  -0.00003   0.15403   0.01243   0.16409   1.57134
   D27        1.45363  -0.00161   0.09692   0.03538   0.13213   1.58576
   D28       -1.85151   0.00262   0.25094   0.04780   0.29622  -1.55529
   D29        0.02475  -0.00062  -0.01756  -0.00966  -0.02703  -0.00227
   D30       -3.12714  -0.00041  -0.01423  -0.00279  -0.01692   3.13913
   D31       -3.12855  -0.00038  -0.01137   0.00086  -0.01031  -3.13887
   D32        0.00274  -0.00017  -0.00804   0.00773  -0.00021   0.00253
   D33       -0.10090   0.00202   0.07105   0.02826   0.10167   0.00077
   D34        3.07312   0.00182   0.08164  -0.01475   0.06925  -3.14082
   D35       -3.07531  -0.00206  -0.07884   0.01513  -0.06607  -3.14139
   D36        0.09871  -0.00225  -0.06825  -0.02788  -0.09849   0.00021
   D37       -0.00008   0.00004   0.00010  -0.00075  -0.00065  -0.00072
   D38       -3.13565  -0.00025   0.00399  -0.01285  -0.00886   3.13867
   D39        3.13574   0.00020  -0.00316   0.01023   0.00708  -3.14036
   D40        0.00017  -0.00008   0.00073  -0.00187  -0.00114  -0.00097
         Item               Value     Threshold  Converged?
 Maximum Force            0.003069     0.000450     NO 
 RMS     Force            0.000590     0.000300     NO 
 Maximum Displacement     0.376394     0.001800     NO 
 RMS     Displacement     0.072610     0.001200     NO 
 Predicted change in Energy=-9.103038D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:33:00 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.309797   -1.403230    0.104096
      2          6           0       -0.966440   -0.838908   -0.159791
      3          6           0       -1.174736    0.547667   -0.072635
      4          6           0       -0.114449    1.420837    0.277644
      5          6           0        1.159462    0.865496    0.543441
      6          1           0       -1.804470   -1.492245   -0.435502
      7          1           0       -2.170136    0.962022   -0.281779
      8          1           0        1.993565    1.526510    0.815396
      9          6           0       -0.351898    2.920886    0.382906
     10          6           0       -0.208766    3.769555   -0.639991
     11          1           0        0.093948    3.431988   -1.639046
     12          1           0       -0.657764    3.294134    1.374005
     13          1           0       -0.388409    4.845592   -0.525212
     14          6           0        0.581874   -2.875593    0.026601
     15          1           0        1.619748   -3.158835    0.258169
     16          6           0       -0.299991   -3.838363   -0.291210
     17          1           0       -1.347318   -3.624625   -0.533312
     18          1           0       -0.002903   -4.893030   -0.323797
     19          6           0        1.366455   -0.522435    0.456362
     20          1           0        2.362430   -0.937422    0.663654
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420168   0.000000
     3  C    2.457859   1.404839   0.000000
     4  C    2.861024   2.454320   1.417508   0.000000
     5  C    2.462127   2.814069   2.434962   1.414885   0.000000
     6  H    2.183853   1.097798   2.165521   3.442499   3.911798
     7  H    3.448679   2.169589   1.098296   2.179293   3.431695
     8  H    3.453172   3.912521   3.432909   2.178088   1.098466
     9  C    4.383327   3.848147   2.552792   1.522369   2.556288
    10  C    5.251693   4.694955   3.411093   2.523376   3.421421
    11  H    5.144362   4.642539   3.518879   2.786011   3.533475
    12  H    4.961258   4.419260   3.146921   2.237508   3.144906
    13  H    6.319122   5.725487   4.392641   3.528254   4.402169
    14  C    1.499295   2.565172   3.848927   4.359725   3.820533
    15  H    2.195873   3.499302   4.653678   4.897062   4.060601
    16  C    2.541255   3.075411   4.477746   5.293128   4.995290
    17  H    2.843751   2.836337   4.201194   5.256834   5.254001
    18  H    3.529813   4.170276   5.571127   6.343429   5.938334
    19  C    1.420006   2.433557   2.807598   2.449760   1.405980
    20  H    2.177931   3.430618   3.906296   3.441703   2.170737
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.486116   0.000000
     8  H    5.010259   4.342678   0.000000
     9  C    4.717572   2.754078   2.762703   0.000000
    10  C    5.502239   3.443477   3.464053   1.336804   0.000000
    11  H    5.413001   3.615104   3.641933   2.132672   1.097132
    12  H    5.243919   3.235373   3.235133   1.102337   2.117500
    13  H    6.494725   4.279711   4.299690   2.128498   1.096951
    14  C    2.796753   4.732436   4.689731   5.882011   6.725136
    15  H    3.870913   5.624609   4.733149   6.392648   7.221685
    16  C    2.790796   5.151818   5.938589   6.792979   7.616455
    17  H    2.183025   4.666651   6.286073   6.683864   7.482084
    18  H    3.850124   6.243421   6.818661   7.853567   8.670798
    19  C    3.433762   3.905886   2.172636   3.848973   4.701541
    20  H    4.345000   5.004587   2.496007   4.725774   5.519617
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.108464   0.000000
    13  H    1.863215   2.467104   0.000000
    14  C    6.542020   6.435662   7.801452   0.000000
    15  H    7.026125   6.933467   8.289585   1.100468   0.000000
    16  C    7.404717   7.333039   8.687557   1.343732   2.109259
    17  H    7.286678   7.209895   8.524327   2.143907   3.105943
    18  H    8.428830   8.386956   9.748330   2.129506   2.445222
    19  C    4.652683   4.416530   5.732255   2.517462   2.655945
    20  H    5.435088   5.247118   6.513353   2.707900   2.377114
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095988   0.000000
    18  H    1.096197   1.860161   0.000000
    19  C    3.785668   4.238821   4.646062   0.000000
    20  H    4.051630   4.734556   4.713458   1.098704   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-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        1.418818    0.227689   -0.000439
      2          6           0        0.793093   -1.043530    0.096242
      3          6           0       -0.602339   -1.154191    0.214982
      4          6           0       -1.423275    0.001180    0.237599
      5          6           0       -0.806640    1.271125    0.143253
      6          1           0        1.405186   -1.954682    0.078837
      7          1           0       -1.064607   -2.147812    0.287635
      8          1           0       -1.426584    2.177812    0.158030
      9          6           0       -2.933537   -0.127042    0.379992
     10          6           0       -3.770842   -0.239080   -0.656064
     11          1           0       -3.415565   -0.246526   -1.694053
     12          1           0       -3.324581   -0.123205    1.410631
     13          1           0       -4.854789   -0.328904   -0.513623
     14          6           0        2.903047    0.398213   -0.126416
     15          1           0        3.236384    1.444945   -0.191744
     16          6           0        3.822167   -0.581184   -0.166612
     17          1           0        3.557817   -1.643173   -0.107548
     18          1           0        4.890301   -0.354638   -0.263640
     19          6           0        0.590080    1.380497    0.024977
     20          1           0        1.053013    2.374117   -0.049604
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3094167           0.6852848           0.6118969
 Leave Link  202 at Wed Apr  4 10:33:00 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.5488055721 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=      5 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 Wed Apr  4 10:33:00 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:33:00 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:33:00 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999878    0.015571   -0.000967    0.000581 Ang=   1.79 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.198124658139    
 Leave Link  401 at Wed Apr  4 10:33:01 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.289519046816    
 DIIS: error= 6.26D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.289519046816     IErMin= 1 ErrMin= 6.26D-03
 ErrMax= 6.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-03 BMatP= 2.77D-03
 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.26D-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=2.68D-03 MaxDP=5.02D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.299365846442     Delta-E=       -0.009846799626 Rises=F Damp=F
 DIIS: error= 9.77D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299365846442     IErMin= 2 ErrMin= 9.77D-04
 ErrMax= 9.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 2.77D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03
 Coeff-Com: -0.120D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.119D+00 0.112D+01
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.86D-04 MaxDP=7.60D-03 DE=-9.85D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.299536027246     Delta-E=       -0.000170180804 Rises=F Damp=F
 DIIS: error= 2.14D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299536027246     IErMin= 3 ErrMin= 2.14D-04
 ErrMax= 2.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 4.05D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03
 Coeff-Com: -0.260D-01 0.219D+00 0.807D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.260D-01 0.218D+00 0.808D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=5.64D-05 MaxDP=8.74D-04 DE=-1.70D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.299535504062     Delta-E=        0.000000523183 Rises=F Damp=F
 DIIS: error= 2.66D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -382.299536027246     IErMin= 3 ErrMin= 2.14D-04
 ErrMax= 2.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 1.50D-06
 IDIUse=3 WtCom= 3.80D-01 WtEn= 6.20D-01
 Coeff-Com: -0.210D-02 0.388D-02 0.547D+00 0.451D+00
 Coeff-En:   0.000D+00 0.000D+00 0.546D+00 0.454D+00
 Coeff:     -0.797D-03 0.147D-02 0.546D+00 0.453D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.33D-05 MaxDP=6.50D-04 DE= 5.23D-07 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.299538256779     Delta-E=       -0.000002752717 Rises=F Damp=F
 DIIS: error= 3.54D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299538256779     IErMin= 5 ErrMin= 3.54D-05
 ErrMax= 3.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-08 BMatP= 1.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.988D-03-0.154D-01 0.187D+00 0.211D+00 0.617D+00
 Coeff:      0.988D-03-0.154D-01 0.187D+00 0.211D+00 0.617D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=6.65D-06 MaxDP=1.44D-04 DE=-2.75D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.299533775481     Delta-E=        0.000004481298 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299533775481     IErMin= 1 ErrMin= 1.20D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.00D-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=6.65D-06 MaxDP=1.44D-04 DE= 4.48D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299533756422     Delta-E=        0.000000019059 Rises=F Damp=F
 DIIS: error= 2.25D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.299533775481     IErMin= 1 ErrMin= 1.20D-05
 ErrMax= 2.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 1.00D-08
 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=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.29D-06 MaxDP=7.66D-05 DE= 1.91D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299533787678     Delta-E=       -0.000000031257 Rises=F Damp=F
 DIIS: error= 2.76D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299533787678     IErMin= 3 ErrMin= 2.76D-06
 ErrMax= 2.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D+00 0.227D+00 0.423D+00
 Coeff:      0.350D+00 0.227D+00 0.423D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.97D-07 MaxDP=9.20D-06 DE=-3.13D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.299533788031     Delta-E=       -0.000000000353 Rises=F Damp=F
 DIIS: error= 6.49D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299533788031     IErMin= 4 ErrMin= 6.49D-07
 ErrMax= 6.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-01 0.246D-01 0.169D+00 0.773D+00
 Coeff:      0.337D-01 0.246D-01 0.169D+00 0.773D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=9.19D-08 MaxDP=1.53D-06 DE=-3.53D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.299533788042     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299533788042     IErMin= 5 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 1.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-02-0.261D-02 0.635D-01 0.423D+00 0.522D+00
 Coeff:     -0.612D-02-0.261D-02 0.635D-01 0.423D+00 0.522D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.60D-08 MaxDP=7.08D-07 DE=-1.10D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.299533788046     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 3.72D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299533788046     IErMin= 6 ErrMin= 3.72D-08
 ErrMax= 3.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-14 BMatP= 1.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.660D-02-0.410D-02 0.103D-01 0.104D+00 0.228D+00 0.668D+00
 Coeff:     -0.660D-02-0.410D-02 0.103D-01 0.104D+00 0.228D+00 0.668D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=9.24D-09 MaxDP=1.30D-07 DE=-3.75D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299533788     A.U. after   11 cycles
            NFock= 11  Conv=0.92D-08     -V/T= 2.0171
 KE= 3.758567265516D+02 PE=-1.775782009762D+03 EE= 5.720769438502D+02
 Leave Link  502 at Wed Apr  4 10:33:06 2018, MaxMem=    52428800 cpu:              22.3 elap:               5.6
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:33:06 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:33:06 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:33:08 2018, MaxMem=    52428800 cpu:               6.7 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.57021410D-02 4.33786776D-03 1.32339292D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000156862   -0.000527007    0.000120061
      2        6          -0.000657721    0.000477735   -0.000076718
      3        6           0.000355059   -0.001290423   -0.000203928
      4        6          -0.001699128    0.001601078    0.000698432
      5        6           0.000733971   -0.000975331   -0.000097651
      6        1           0.000057545    0.000072442    0.000006740
      7        1          -0.000061384    0.000167541    0.000070873
      8        1          -0.000063880   -0.000066043    0.000132703
      9        6           0.000908620   -0.001926789   -0.000571996
     10        6          -0.000154733    0.001484105   -0.000385539
     11        1          -0.000004641   -0.000076442    0.000215426
     12        1          -0.000030588    0.000350829    0.000107772
     13        1          -0.000060128    0.000073396   -0.000040170
     14        6           0.000081226    0.000116017   -0.000146792
     15        1          -0.000017418   -0.000005504    0.000029063
     16        6          -0.000012498    0.000024258   -0.000114641
     17        1           0.000004434   -0.000013023    0.000027367
     18        1          -0.000009121   -0.000003952    0.000097959
     19        6           0.000478550    0.000523403    0.000146745
     20        1          -0.000005025   -0.000006290   -0.000015706
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001926789 RMS     0.000553123
 Leave Link  716 at Wed Apr  4 10:33:08 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.001335922 RMS     0.000293367
 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 = .29464D-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= -1.00D-03 DEPred=-9.10D-04 R= 1.10D+00
 TightC=F SS=  1.41D+00  RLast= 4.49D-01 DXNew= 2.4000D+00 1.3474D+00
 Trust test= 1.10D+00 RLast= 4.49D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00753   0.00998   0.01532   0.01819   0.01866
     Eigenvalues ---    0.01884   0.01921   0.01934   0.01956   0.01980
     Eigenvalues ---    0.02107   0.02426   0.02819   0.02935   0.03662
     Eigenvalues ---    0.04296   0.13743   0.15701   0.15905   0.15993
     Eigenvalues ---    0.16000   0.16000   0.16005   0.16008   0.16032
     Eigenvalues ---    0.16115   0.17848   0.21984   0.22057   0.22967
     Eigenvalues ---    0.23821   0.24478   0.24988   0.32543   0.33131
     Eigenvalues ---    0.33638   0.33727   0.33829   0.33868   0.33951
     Eigenvalues ---    0.34102   0.34103   0.34126   0.34167   0.34349
     Eigenvalues ---    0.39324   0.39607   0.42155   0.42838   0.43503
     Eigenvalues ---    0.46091   0.55928   0.563821000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-3.32184748D-05.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -1.00D-03 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1933425268D-02 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 2.32D-01 Info=           0 Equed=N FErr=  9.04D-16 BErr=  8.17D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.98619    0.01381
 Iteration  1 RMS(Cart)=  0.00346932 RMS(Int)=  0.00001286
 Iteration  2 RMS(Cart)=  0.00000960 RMS(Int)=  0.00001185
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001185
 Iteration  1 RMS(Cart)=  0.00000102 RMS(Int)=  0.00000053
 Iteration  2 RMS(Cart)=  0.00000056 RMS(Int)=  0.00000060
 ITry= 1 IFail=0 DXMaxC= 1.74D-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        2.68373   0.00054   0.00002   0.00107   0.00109   2.68481
    R2        2.83326  -0.00010  -0.00001  -0.00036  -0.00037   2.83289
    R3        2.68342   0.00032  -0.00001   0.00075   0.00075   2.68417
    R4        2.65476  -0.00031  -0.00002  -0.00053  -0.00055   2.65421
    R5        2.07454  -0.00009  -0.00000  -0.00023  -0.00024   2.07430
    R6        2.67870   0.00041   0.00003   0.00090   0.00092   2.67962
    R7        2.07548   0.00011   0.00001   0.00026   0.00027   2.07575
    R8        2.67375   0.00107   0.00005   0.00252   0.00256   2.67631
    R9        2.87686  -0.00024   0.00004  -0.00118  -0.00114   2.87572
   R10        2.07580  -0.00006  -0.00001  -0.00019  -0.00019   2.07561
   R11        2.65692  -0.00033   0.00000  -0.00072  -0.00071   2.65620
   R12        2.52619   0.00108   0.00003   0.00189   0.00191   2.52811
   R13        2.08311   0.00022   0.00002   0.00066   0.00068   2.08380
   R14        2.07328  -0.00017  -0.00000  -0.00043  -0.00044   2.07284
   R15        2.07294   0.00008   0.00000   0.00024   0.00025   2.07318
   R16        2.07958  -0.00001  -0.00000  -0.00004  -0.00004   2.07955
   R17        2.53929   0.00000   0.00000   0.00006   0.00006   2.53935
   R18        2.07112  -0.00001  -0.00000  -0.00004  -0.00004   2.07108
   R19        2.07151  -0.00000   0.00000   0.00000   0.00001   2.07152
   R20        2.07625  -0.00001  -0.00000  -0.00002  -0.00002   2.07623
    A1        2.14563   0.00006   0.00001   0.00041   0.00042   2.14605
    A2        2.05819  -0.00002  -0.00002  -0.00033  -0.00035   2.05784
    A3        2.07936  -0.00004   0.00002  -0.00008  -0.00007   2.07929
    A4        2.11054   0.00004   0.00002   0.00007   0.00009   2.11062
    A5        2.09000   0.00000   0.00001   0.00021   0.00022   2.09022
    A6        2.08265  -0.00004  -0.00003  -0.00028  -0.00031   2.08234
    A7        2.10878   0.00030   0.00004   0.00141   0.00145   2.11023
    A8        2.08855   0.00000  -0.00004   0.00021   0.00018   2.08873
    A9        2.08585  -0.00030  -0.00001  -0.00162  -0.00163   2.08422
   A10        2.06930  -0.00056  -0.00011  -0.00243  -0.00251   2.06679
   A11        2.10293   0.00083  -0.00005   0.00280   0.00279   2.10573
   A12        2.11086  -0.00027   0.00007  -0.00036  -0.00024   2.11061
   A13        2.08748  -0.00014  -0.00004  -0.00050  -0.00053   2.08694
   A14        2.10410   0.00034   0.00007   0.00157   0.00163   2.10573
   A15        2.09160  -0.00019  -0.00003  -0.00106  -0.00109   2.09051
   A16        2.16028   0.00134   0.00001   0.00758   0.00764   2.16792
   A17        2.02537  -0.00037   0.00013  -0.00212  -0.00194   2.02343
   A18        2.09753  -0.00097  -0.00030  -0.00546  -0.00570   2.09184
   A19        2.13056  -0.00022   0.00004  -0.00065  -0.00061   2.12995
   A20        2.12368   0.00015  -0.00003   0.00044   0.00040   2.12409
   A21        2.02894   0.00007  -0.00001   0.00022   0.00021   2.02914
   A22        1.99658   0.00000   0.00000   0.00006   0.00006   1.99664
   A23        2.21024   0.00000  -0.00001  -0.00006  -0.00007   2.21017
   A24        2.07637  -0.00001   0.00001   0.00001   0.00001   2.07638
   A25        2.14083   0.00002   0.00000   0.00012   0.00012   2.14095
   A26        2.11591  -0.00003   0.00000  -0.00013  -0.00013   2.11577
   A27        2.02645   0.00001  -0.00000   0.00002   0.00001   2.02646
   A28        2.11545  -0.00009  -0.00001  -0.00029  -0.00031   2.11515
   A29        2.07953   0.00003   0.00001   0.00007   0.00008   2.07961
   A30        2.08821   0.00006   0.00000   0.00023   0.00023   2.08843
    D1        3.13985   0.00004   0.00005   0.00236   0.00241  -3.14093
    D2       -0.00116   0.00001  -0.00014   0.00111   0.00097  -0.00019
    D3       -0.00141   0.00002  -0.00006   0.00149   0.00143   0.00002
    D4        3.14076  -0.00000  -0.00025   0.00025  -0.00000   3.14076
    D5        3.14120   0.00002  -0.00004   0.00243   0.00239  -3.13960
    D6        0.00148  -0.00004  -0.00014  -0.00061  -0.00075   0.00073
    D7       -0.00073   0.00004   0.00007   0.00330   0.00338   0.00265
    D8       -3.14045  -0.00002  -0.00003   0.00026   0.00023  -3.14021
    D9        0.00098  -0.00001   0.00004  -0.00103  -0.00100  -0.00002
   D10       -3.14042  -0.00001   0.00017  -0.00063  -0.00046  -3.14088
   D11       -3.14030  -0.00003  -0.00007  -0.00186  -0.00193   3.14096
   D12        0.00149  -0.00002   0.00007  -0.00146  -0.00140   0.00009
   D13        0.00314  -0.00002  -0.00032  -0.00040  -0.00071   0.00243
   D14        3.14085  -0.00001  -0.00012  -0.00005  -0.00017   3.14068
   D15       -3.13903   0.00001  -0.00013   0.00084   0.00071  -3.13831
   D16       -0.00132   0.00002   0.00007   0.00119   0.00126  -0.00006
   D17       -0.00432  -0.00000   0.00071  -0.00117  -0.00046  -0.00477
   D18       -3.13130  -0.00008  -0.00106  -0.00266  -0.00373  -3.13503
   D19        3.14115  -0.00001   0.00051  -0.00152  -0.00101   3.14015
   D20        0.01417  -0.00009  -0.00126  -0.00301  -0.00427   0.00989
   D21        3.14048   0.00005  -0.00051   0.00319   0.00269  -3.14002
   D22        0.00387   0.00001  -0.00074   0.00163   0.00089   0.00477
   D23       -0.01579   0.00014   0.00128   0.00471   0.00599  -0.00980
   D24        3.13079   0.00010   0.00105   0.00315   0.00420   3.13499
   D25       -1.57079   0.00009  -0.00000   0.00000  -0.00001  -1.57080
   D26        1.57134   0.00006  -0.00227   0.00250   0.00025   1.57159
   D27        1.58576   0.00001  -0.00182  -0.00151  -0.00334   1.58242
   D28       -1.55529  -0.00002  -0.00409   0.00099  -0.00309  -1.55838
   D29       -0.00227  -0.00001   0.00037  -0.00053  -0.00016  -0.00243
   D30        3.13913  -0.00001   0.00023  -0.00094  -0.00070   3.13842
   D31       -3.13887  -0.00004   0.00014  -0.00210  -0.00196  -3.14083
   D32        0.00253  -0.00004   0.00000  -0.00250  -0.00250   0.00003
   D33        0.00077  -0.00005  -0.00140   0.00092  -0.00049   0.00028
   D34       -3.14082  -0.00007  -0.00096  -0.00085  -0.00181   3.14056
   D35       -3.14139  -0.00001   0.00091  -0.00167  -0.00075   3.14105
   D36        0.00021  -0.00003   0.00136  -0.00344  -0.00207  -0.00186
   D37       -0.00072   0.00001   0.00001   0.00094   0.00095   0.00023
   D38        3.13867   0.00012   0.00012   0.00467   0.00479  -3.13972
   D39       -3.14036  -0.00005  -0.00010  -0.00222  -0.00232   3.14050
   D40       -0.00097   0.00005   0.00002   0.00150   0.00152   0.00055
         Item               Value     Threshold  Converged?
 Maximum Force            0.001336     0.000450     NO 
 RMS     Force            0.000295     0.000300     YES
 Maximum Displacement     0.017383     0.001800     NO 
 RMS     Displacement     0.003464     0.001200     NO 
 Predicted change in Energy=-1.661429D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:33:08 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.309400   -1.405018    0.104935
      2          6           0       -0.967773   -0.840677   -0.157472
      3          6           0       -1.176078    0.545634   -0.070851
      4          6           0       -0.116505    1.420978    0.278133
      5          6           0        1.158203    0.863922    0.543748
      6          1           0       -1.805906   -1.493811   -0.432858
      7          1           0       -2.171866    0.959984   -0.278910
      8          1           0        1.992107    1.524384    0.817238
      9          6           0       -0.350808    2.921239    0.378572
     10          6           0       -0.207002    3.774971   -0.641336
     11          1           0        0.096383    3.441186   -1.641204
     12          1           0       -0.657020    3.296249    1.369303
     13          1           0       -0.387966    4.850508   -0.522760
     14          6           0        0.582721   -2.876828    0.025128
     15          1           0        1.620349   -3.159774    0.258056
     16          6           0       -0.298728   -3.839950   -0.292909
     17          1           0       -1.346329   -3.626840   -0.534276
     18          1           0       -0.001717   -4.894718   -0.322935
     19          6           0        1.366094   -0.523507    0.456907
     20          1           0        2.362440   -0.937932    0.663490
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420743   0.000000
     3  C    2.458168   1.404548   0.000000
     4  C    2.863152   2.455503   1.417996   0.000000
     5  C    2.461932   2.813741   2.434729   1.416242   0.000000
     6  H    2.184405   1.097673   2.164964   3.443193   3.911342
     7  H    3.449239   2.169555   1.098439   2.178835   3.431523
     8  H    3.452575   3.912093   3.432790   2.178892   1.098364
     9  C    4.384889   3.849676   2.554711   1.521766   2.556746
    10  C    5.258885   4.702883   3.419529   2.528813   3.426721
    11  H    5.155586   4.654916   3.531202   2.794713   3.541718
    12  H    4.963315   4.420607   3.147911   2.235945   3.145281
    13  H    6.325497   5.732294   4.399690   3.532251   4.406920
    14  C    1.499099   2.565791   3.849134   4.361658   3.820124
    15  H    2.195724   3.499893   4.653841   4.899016   4.060213
    16  C    2.541062   3.075972   4.477991   5.294965   4.994903
    17  H    2.843681   2.836897   4.201581   5.258606   5.253737
    18  H    3.529572   4.170838   5.571365   6.345272   5.937885
    19  C    1.420403   2.434131   2.807887   2.451750   1.405602
    20  H    2.178330   3.431291   3.906576   3.443562   2.170530
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485706   0.000000
     8  H    5.009705   4.342668   0.000000
     9  C    4.718940   2.755913   2.762767   0.000000
    10  C    5.509993   3.451985   3.468236   1.337816   0.000000
    11  H    5.425218   3.627281   3.648539   2.133031   1.096901
    12  H    5.245225   3.235660   3.234526   1.102699   2.115268
    13  H    6.501462   4.286950   4.303886   2.129755   1.097081
    14  C    2.797861   4.733003   4.688760   5.883364   6.731587
    15  H    3.871953   5.625090   4.732043   6.393646   7.227642
    16  C    2.792049   5.152495   5.937713   6.794651   7.623440
    17  H    2.184333   4.667513   6.285448   6.685932   7.489748
    18  H    3.851409   6.244119   6.817639   7.855136   8.677962
    19  C    3.434349   3.906319   2.171541   3.849697   4.707194
    20  H    4.345812   5.005011   2.494752   4.726108   5.524134
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106731   0.000000
    13  H    1.863249   2.463334   0.000000
    14  C    6.552136   6.438217   7.807312   0.000000
    15  H    7.035790   6.935525   8.295036   1.100448   0.000000
    16  C    7.415454   7.335983   8.693955   1.343766   2.109280
    17  H    7.298198   7.213037   8.531354   2.143988   3.105981
    18  H    8.440069   8.389578   9.754924   2.129459   2.445134
    19  C    4.661870   4.417690   5.737291   2.517583   2.655954
    20  H    5.442730   5.248200   6.517511   2.708176   2.377321
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095966   0.000000
    18  H    1.096199   1.860151   0.000000
    19  C    3.785849   4.239145   4.646132   0.000000
    20  H    4.051940   4.734958   4.713642   1.098695   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.00D-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        1.420225    0.227615    0.000445
      2          6           0        0.794421   -1.044131    0.098116
      3          6           0       -0.600720   -1.155005    0.216618
      4          6           0       -1.423821   -0.000575    0.239127
      5          6           0       -0.805423    1.270049    0.145105
      6          1           0        1.406276   -1.955285    0.080292
      7          1           0       -1.063013   -2.148729    0.289874
      8          1           0       -1.424802    2.176958    0.162176
      9          6           0       -2.934095   -0.127185    0.376291
     10          6           0       -3.776689   -0.236789   -0.657040
     11          1           0       -3.425410   -0.242964   -1.696153
     12          1           0       -3.326661   -0.124377    1.406743
     13          1           0       -4.860181   -0.326898   -0.510369
     14          6           0        2.903944    0.398750   -0.128361
     15          1           0        3.236982    1.445679   -0.191705
     16          6           0        3.823402   -0.580325   -0.169762
     17          1           0        3.559648   -1.642431   -0.110548
     18          1           0        4.891607   -0.353100   -0.264421
     19          6           0        0.590813    1.380412    0.026527
     20          1           0        1.053214    2.374252   -0.048300
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3091524           0.6843702           0.6112007
 Leave Link  202 at Wed Apr  4 10:33:08 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.3970872408 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=      5 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 Wed Apr  4 10:33:08 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:33:08 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:33:08 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000346   -0.000094    0.000010 Ang=  -0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:33:09 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.299537898009    
 DIIS: error= 1.92D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299537898009     IErMin= 1 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-06 BMatP= 4.81D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 RMSDP=9.28D-05 MaxDP=1.07D-03              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.299550130964     Delta-E=       -0.000012232955 Rises=F Damp=F
 DIIS: error= 2.13D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299550130964     IErMin= 2 ErrMin= 2.13D-05
 ErrMax= 2.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-08 BMatP= 4.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.727D-01 0.107D+01
 Coeff:     -0.727D-01 0.107D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=2.19D-04 DE=-1.22D-05 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.299550181770     Delta-E=       -0.000000050806 Rises=F Damp=F
 DIIS: error= 3.74D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299550181770     IErMin= 2 ErrMin= 2.13D-05
 ErrMax= 3.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-08 BMatP= 7.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-01 0.620D+00 0.431D+00
 Coeff:     -0.507D-01 0.620D+00 0.431D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=7.01D-06 MaxDP=1.61D-04 DE=-5.08D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.299550296539     Delta-E=       -0.000000114770 Rises=F Damp=F
 DIIS: error= 5.87D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299550296539     IErMin= 4 ErrMin= 5.87D-06
 ErrMax= 5.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 7.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-01 0.142D+00 0.157D+00 0.714D+00
 Coeff:     -0.127D-01 0.142D+00 0.157D+00 0.714D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=3.03D-05 DE=-1.15D-07 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299550297650     Delta-E=       -0.000000001111 Rises=F Damp=F
 DIIS: error= 4.21D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299550297650     IErMin= 5 ErrMin= 4.21D-06
 ErrMax= 4.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-10 BMatP= 1.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-02 0.502D-02 0.437D-01 0.478D+00 0.474D+00
 Coeff:     -0.116D-02 0.502D-02 0.437D-01 0.478D+00 0.474D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.50D-07 MaxDP=1.33D-05 DE=-1.11D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299550298735     Delta-E=       -0.000000001085 Rises=F Damp=F
 DIIS: error= 5.20D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299550298735     IErMin= 6 ErrMin= 5.20D-07
 ErrMax= 5.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 8.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.570D-03-0.961D-02 0.688D-02 0.154D+00 0.202D+00 0.647D+00
 Coeff:      0.570D-03-0.961D-02 0.688D-02 0.154D+00 0.202D+00 0.647D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=2.89D-06 DE=-1.09D-09 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299550298768     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 2.77D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299550298768     IErMin= 7 ErrMin= 2.77D-07
 ErrMax= 2.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 2.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.436D-03-0.587D-02-0.705D-03 0.339D-01 0.567D-01 0.363D+00
 Coeff-Com:  0.553D+00
 Coeff:      0.436D-03-0.587D-02-0.705D-03 0.339D-01 0.567D-01 0.363D+00
 Coeff:      0.553D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=5.76D-08 MaxDP=1.20D-06 DE=-3.26D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299550298773     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 7.01D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.299550298773     IErMin= 8 ErrMin= 7.01D-08
 ErrMax= 7.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 4.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03-0.188D-02-0.975D-03 0.332D-03 0.553D-02 0.109D+00
 Coeff-Com:  0.255D+00 0.632D+00
 Coeff:      0.155D-03-0.188D-02-0.975D-03 0.332D-03 0.553D-02 0.109D+00
 Coeff:      0.255D+00 0.632D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.47D-08 MaxDP=2.76D-07 DE=-4.89D-12 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.299550298773     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.60D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 8 EnMin= -382.299550298773     IErMin= 9 ErrMin= 1.60D-08
 ErrMax= 1.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-14 BMatP= 2.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-04-0.445D-03-0.358D-03-0.218D-02-0.133D-02 0.250D-01
 Coeff-Com:  0.783D-01 0.289D+00 0.612D+00
 Coeff:      0.401D-04-0.445D-03-0.358D-03-0.218D-02-0.133D-02 0.250D-01
 Coeff:      0.783D-01 0.289D+00 0.612D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=4.32D-09 MaxDP=8.61D-08 DE= 0.00D+00 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299550299     A.U. after    9 cycles
            NFock=  9  Conv=0.43D-08     -V/T= 2.0172
 KE= 3.758515176793D+02 PE=-1.775474685146D+03 EE= 5.719265299273D+02
 Leave Link  502 at Wed Apr  4 10:33:15 2018, MaxMem=    52428800 cpu:              25.4 elap:               6.4
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:33:15 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:33:15 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:33:17 2018, MaxMem=    52428800 cpu:               6.7 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.48667900D-02 4.40931389D-03 1.39912168D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000017177   -0.000065774   -0.000106304
      2        6           0.000024148    0.000127054    0.000018890
      3        6           0.000201386   -0.000208722   -0.000040370
      4        6          -0.000401066    0.000258883   -0.000050531
      5        6           0.000006591   -0.000116473   -0.000007913
      6        1          -0.000001847   -0.000016437    0.000013042
      7        1          -0.000024248    0.000027730   -0.000008457
      8        1           0.000026101    0.000072796    0.000002777
      9        6           0.000419173   -0.000168853   -0.000227376
     10        6          -0.000175241   -0.000058413    0.000196796
     11        1           0.000026797   -0.000071571   -0.000040265
     12        1          -0.000048319    0.000103987    0.000047934
     13        1           0.000035419   -0.000096212    0.000094743
     14        6          -0.000061363    0.000034716    0.000105924
     15        1           0.000012259   -0.000001824   -0.000039569
     16        6          -0.000017709   -0.000020735    0.000088898
     17        1           0.000002915    0.000009224   -0.000030065
     18        1           0.000020474    0.000007330   -0.000058240
     19        6          -0.000018314    0.000177478    0.000038124
     20        1          -0.000009977    0.000005816    0.000001961
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000419173 RMS     0.000115954
 Leave Link  716 at Wed Apr  4 10:33:17 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.000348287 RMS     0.000078305
 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 = .78431D-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= -1.65D-05 DEPred=-1.66D-05 R= 9.94D-01
 TightC=F SS=  1.41D+00  RLast= 1.84D-02 DXNew= 2.4000D+00 5.5080D-02
 Trust test= 9.94D-01 RLast= 1.84D-02 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00754   0.01000   0.01535   0.01821   0.01883
     Eigenvalues ---    0.01902   0.01932   0.01935   0.01969   0.01988
     Eigenvalues ---    0.02106   0.02427   0.02829   0.02946   0.03783
     Eigenvalues ---    0.04298   0.13676   0.15153   0.15909   0.15978
     Eigenvalues ---    0.16000   0.16000   0.16005   0.16008   0.16084
     Eigenvalues ---    0.16124   0.17604   0.21599   0.22021   0.22295
     Eigenvalues ---    0.23277   0.24011   0.24990   0.32448   0.32988
     Eigenvalues ---    0.33639   0.33701   0.33828   0.33859   0.33954
     Eigenvalues ---    0.34102   0.34114   0.34134   0.34149   0.34484
     Eigenvalues ---    0.39418   0.39619   0.42156   0.43227   0.43888
     Eigenvalues ---    0.45615   0.56381   0.591331000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-2.52758496D-06.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -1.65D-05 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.6541771809D-03 NUsed= 3 OKEnD=T EnDIS=F
 InvSVX:  RCond= 5.02D-05 Info=           0 Equed=N FErr=  1.58D-15 BErr=  5.58D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.88747    0.11508   -0.00256
 Iteration  1 RMS(Cart)=  0.00147636 RMS(Int)=  0.00000244
 Iteration  2 RMS(Cart)=  0.00000182 RMS(Int)=  0.00000220
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000220
 Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 6.70D-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  -0.00005  -0.00013   0.00010  -0.00003   2.68479
    R2        2.83289  -0.00004   0.00004  -0.00019  -0.00014   2.83274
    R3        2.68417   0.00004  -0.00008   0.00024   0.00016   2.68433
    R4        2.65421  -0.00012   0.00007  -0.00039  -0.00033   2.65388
    R5        2.07430   0.00001   0.00003  -0.00002   0.00001   2.07431
    R6        2.67962  -0.00006  -0.00011   0.00003  -0.00007   2.67955
    R7        2.07575   0.00003  -0.00003   0.00015   0.00012   2.07587
    R8        2.67631  -0.00004  -0.00030   0.00038   0.00009   2.67640
    R9        2.87572  -0.00032   0.00012  -0.00114  -0.00102   2.87470
   R10        2.07561   0.00006   0.00002   0.00015   0.00018   2.07578
   R11        2.65620  -0.00014   0.00008  -0.00045  -0.00037   2.65583
   R12        2.52811  -0.00035  -0.00022  -0.00026  -0.00048   2.52762
   R13        2.08380   0.00009  -0.00008   0.00040   0.00032   2.08412
   R14        2.07284   0.00007   0.00005   0.00010   0.00015   2.07300
   R15        2.07318  -0.00009  -0.00003  -0.00022  -0.00025   2.07293
   R16        2.07955   0.00000   0.00000   0.00000   0.00001   2.07955
   R17        2.53935  -0.00000  -0.00001   0.00001  -0.00000   2.53935
   R18        2.07108   0.00001   0.00000   0.00001   0.00001   2.07109
   R19        2.07152   0.00000  -0.00000   0.00000  -0.00000   2.07152
   R20        2.07623  -0.00001   0.00000  -0.00003  -0.00003   2.07620
    A1        2.14605  -0.00001  -0.00005   0.00002  -0.00003   2.14603
    A2        2.05784  -0.00003   0.00004  -0.00015  -0.00011   2.05773
    A3        2.07929   0.00004   0.00000   0.00013   0.00014   2.07943
    A4        2.11062   0.00001  -0.00001   0.00004   0.00002   2.11065
    A5        2.09022  -0.00002  -0.00003  -0.00006  -0.00009   2.09013
    A6        2.08234   0.00001   0.00004   0.00002   0.00007   2.08240
    A7        2.11023   0.00002  -0.00017   0.00034   0.00017   2.11040
    A8        2.08873   0.00000  -0.00001   0.00010   0.00009   2.08882
    A9        2.08422  -0.00003   0.00019  -0.00044  -0.00026   2.08396
   A10        2.06679  -0.00001   0.00030  -0.00051  -0.00021   2.06657
   A11        2.10573   0.00031  -0.00031   0.00183   0.00152   2.10725
   A12        2.11061  -0.00030   0.00001  -0.00132  -0.00132   2.10930
   A13        2.08694  -0.00005   0.00007  -0.00041  -0.00034   2.08660
   A14        2.10573   0.00001  -0.00020   0.00033   0.00014   2.10587
   A15        2.09051   0.00004   0.00013   0.00008   0.00020   2.09072
   A16        2.16792   0.00002  -0.00086   0.00139   0.00052   2.16844
   A17        2.02343   0.00008   0.00019   0.00020   0.00038   2.02381
   A18        2.09184  -0.00009   0.00070  -0.00159  -0.00091   2.09093
   A19        2.12995  -0.00001   0.00006  -0.00025  -0.00018   2.12977
   A20        2.12409  -0.00010  -0.00004  -0.00048  -0.00052   2.12357
   A21        2.02914   0.00011  -0.00002   0.00073   0.00071   2.02985
   A22        1.99664   0.00000  -0.00001   0.00002   0.00002   1.99665
   A23        2.21017   0.00001   0.00001   0.00003   0.00004   2.21021
   A24        2.07638  -0.00001  -0.00000  -0.00005  -0.00006   2.07633
   A25        2.14095  -0.00000  -0.00001  -0.00000  -0.00002   2.14093
   A26        2.11577  -0.00000   0.00001  -0.00005  -0.00004   2.11574
   A27        2.02646   0.00001  -0.00000   0.00005   0.00005   2.02651
   A28        2.11515   0.00000   0.00004  -0.00004  -0.00001   2.11514
   A29        2.07961   0.00000  -0.00001   0.00002   0.00001   2.07961
   A30        2.08843  -0.00000  -0.00003   0.00003  -0.00000   2.08843
    D1       -3.14093  -0.00001  -0.00028  -0.00030  -0.00058  -3.14150
    D2       -0.00019  -0.00000  -0.00008  -0.00014  -0.00022  -0.00041
    D3        0.00002  -0.00000  -0.00015   0.00049   0.00034   0.00037
    D4        3.14076   0.00001   0.00005   0.00065   0.00070   3.14146
    D5       -3.13960  -0.00002  -0.00026  -0.00096  -0.00122  -3.14082
    D6        0.00073   0.00002   0.00011   0.00046   0.00057   0.00130
    D7        0.00265  -0.00004  -0.00039  -0.00176  -0.00215   0.00049
    D8       -3.14021   0.00001  -0.00002  -0.00034  -0.00036  -3.14057
    D9       -0.00002   0.00000   0.00011  -0.00029  -0.00019  -0.00020
   D10       -3.14088  -0.00000   0.00002  -0.00048  -0.00046  -3.14134
   D11        3.14096   0.00001   0.00023   0.00047   0.00070  -3.14153
   D12        0.00009   0.00001   0.00014   0.00028   0.00042   0.00052
   D13        0.00243  -0.00001   0.00014  -0.00068  -0.00054   0.00189
   D14        3.14068   0.00001   0.00004   0.00028   0.00032   3.14100
   D15       -3.13831  -0.00002  -0.00006  -0.00084  -0.00089  -3.13921
   D16       -0.00006  -0.00000  -0.00015   0.00012  -0.00004  -0.00010
   D17       -0.00477   0.00002  -0.00008   0.00063   0.00055  -0.00422
   D18       -3.13503   0.00002   0.00062   0.00096   0.00158  -3.13345
   D19        3.14015   0.00001   0.00002  -0.00032  -0.00030   3.13984
   D20        0.00989   0.00000   0.00071   0.00001   0.00072   0.01062
   D21       -3.14002  -0.00001  -0.00021   0.00039   0.00019  -3.13983
   D22        0.00477  -0.00002   0.00004  -0.00043  -0.00039   0.00437
   D23       -0.00980  -0.00001  -0.00091   0.00009  -0.00082  -0.01062
   D24        3.13499  -0.00001  -0.00067  -0.00074  -0.00140   3.13359
   D25       -1.57080   0.00004   0.00000   0.00000   0.00000  -1.57080
   D26        1.57159   0.00002   0.00039  -0.00026   0.00013   1.57171
   D27        1.58242   0.00004   0.00071   0.00033   0.00105   1.58346
   D28       -1.55838   0.00001   0.00110   0.00007   0.00117  -1.55721
   D29       -0.00243   0.00001  -0.00005   0.00027   0.00022  -0.00221
   D30        3.13842   0.00001   0.00004   0.00046   0.00050   3.13892
   D31       -3.14083  -0.00000   0.00019  -0.00055  -0.00036  -3.14119
   D32        0.00003   0.00000   0.00028  -0.00037  -0.00008  -0.00006
   D33        0.00028  -0.00002   0.00031  -0.00047  -0.00015   0.00013
   D34        3.14056   0.00002   0.00038   0.00079   0.00117  -3.14146
   D35        3.14105   0.00001  -0.00008  -0.00019  -0.00028   3.14077
   D36       -0.00186   0.00005  -0.00002   0.00106   0.00104  -0.00082
   D37        0.00023   0.00000  -0.00011  -0.00015  -0.00026  -0.00003
   D38       -3.13972  -0.00008  -0.00056  -0.00190  -0.00247   3.14100
   D39        3.14050   0.00005   0.00028   0.00133   0.00161  -3.14108
   D40        0.00055  -0.00003  -0.00017  -0.00042  -0.00060  -0.00005
         Item               Value     Threshold  Converged?
 Maximum Force            0.000348     0.000450     YES
 RMS     Force            0.000078     0.000300     YES
 Maximum Displacement     0.006705     0.001800     NO 
 RMS     Displacement     0.001476     0.001200     NO 
 Predicted change in Energy=-1.264104D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:33:17 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.309290   -1.405092    0.104392
      2          6           0       -0.967940   -0.841096   -0.158398
      3          6           0       -1.176439    0.545066   -0.072677
      4          6           0       -0.117348    1.420900    0.276379
      5          6           0        1.157467    0.864138    0.542345
      6          1           0       -1.806004   -1.494630   -0.433056
      7          1           0       -2.172386    0.959211   -0.280724
      8          1           0        1.990971    1.525155    0.816089
      9          6           0       -0.350321    2.920719    0.378317
     10          6           0       -0.206615    3.775658   -0.640257
     11          1           0        0.096085    3.442913   -1.640769
     12          1           0       -0.655624    3.295511    1.369599
     13          1           0       -0.385848    4.851074   -0.519212
     14          6           0        0.582583   -2.876917    0.026214
     15          1           0        1.620557   -3.159497    0.258063
     16          6           0       -0.298745   -3.840380   -0.291124
     17          1           0       -1.346324   -3.627537   -0.532855
     18          1           0       -0.001115   -4.894944   -0.322159
     19          6           0        1.365718   -0.523086    0.456255
     20          1           0        2.362036   -0.937166    0.663577
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420727   0.000000
     3  C    2.458020   1.404374   0.000000
     4  C    2.863185   2.455436   1.417956   0.000000
     5  C    2.461831   2.813577   2.434579   1.416289   0.000000
     6  H    2.184339   1.097677   2.164852   3.443134   3.911183
     7  H    3.449197   2.169507   1.098503   2.178693   3.431385
     8  H    3.452668   3.912023   3.432633   2.178799   1.098458
     9  C    4.384377   3.849775   2.555306   1.521225   2.555358
    10  C    5.259356   4.703852   3.420442   2.528453   3.425816
    11  H    5.156956   4.656426   3.532102   2.794556   3.541554
    12  H    4.962608   4.420841   3.149024   2.235853   3.143759
    13  H    6.325482   5.733221   4.400697   3.531452   4.405041
    14  C    1.499023   2.565690   3.848884   4.361618   3.819996
    15  H    2.195671   3.499819   4.653640   4.899049   4.060160
    16  C    2.541017   3.075897   4.477746   5.294906   4.994768
    17  H    2.843660   2.836837   4.201338   5.258513   5.253586
    18  H    3.529499   4.170762   5.571117   6.345207   5.937736
    19  C    1.420487   2.434110   2.807718   2.451718   1.405407
    20  H    2.178396   3.431269   3.906390   3.443507   2.170340
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485714   0.000000
     8  H    5.009639   4.342446   0.000000
     9  C    4.719390   2.757130   2.760596   0.000000
    10  C    5.511525   3.453388   3.466280   1.337560   0.000000
    11  H    5.427323   3.628285   3.647540   2.132762   1.096982
    12  H    5.245797   3.237658   3.231872   1.102868   2.114633
    13  H    6.503248   4.288962   4.300470   2.129107   1.096949
    14  C    2.797677   4.732858   4.688891   5.882760   6.732293
    15  H    3.871789   5.624986   4.732289   6.392796   7.227856
    16  C    2.791867   5.152351   5.937818   6.794356   7.624593
    17  H    2.184161   4.667356   6.285493   6.685949   7.491179
    18  H    3.851242   6.243979   6.817748   7.854757   8.678869
    19  C    3.434326   3.906216   2.171569   3.848461   4.706779
    20  H    4.345794   5.004890   2.494789   4.724566   5.523464
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106301   0.000000
    13  H    1.863617   2.461740   0.000000
    14  C    6.554065   6.437135   7.807509   0.000000
    15  H    7.037144   6.934236   8.294520   1.100453   0.000000
    16  C    7.417802   7.335278   8.694883   1.343764   2.109248
    17  H    7.300635   7.212835   8.532851   2.143984   3.105961
    18  H    8.442040   8.388921   9.755600   2.129437   2.445047
    19  C    4.662470   4.416073   5.735950   2.517689   2.656103
    20  H    5.443311   5.245978   6.515641   2.708379   2.377601
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095973   0.000000
    18  H    1.096199   1.860189   0.000000
    19  C    3.785955   4.239237   4.646215   0.000000
    20  H    4.052143   4.735132   4.713827   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= 3.56D-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        1.420223    0.227662   -0.000026
      2          6           0        0.794875   -1.044328    0.097161
      3          6           0       -0.600098   -1.155778    0.215053
      4          6           0       -1.423799   -0.001834    0.238096
      5          6           0       -0.805802    1.269070    0.144515
      6          1           0        1.407198   -1.955180    0.079762
      7          1           0       -1.062106   -2.149709    0.288256
      8          1           0       -1.425822    2.175641    0.162194
      9          6           0       -2.933538   -0.126910    0.376543
     10          6           0       -3.777497   -0.236055   -0.655391
     11          1           0       -3.427448   -0.242801   -1.695001
     12          1           0       -3.325685   -0.123305    1.407332
     13          1           0       -4.860762   -0.323927   -0.506683
     14          6           0        2.903917    0.399366   -0.127458
     15          1           0        3.236518    1.446378   -0.191800
     16          6           0        3.823789   -0.579332   -0.168539
     17          1           0        3.560396   -1.641563   -0.109829
     18          1           0        4.891792   -0.351690   -0.264466
     19          6           0        0.590218    1.380129    0.026358
     20          1           0        1.052182    2.374214   -0.047647
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3124139           0.6843449           0.6111619
 Leave Link  202 at Wed Apr  4 10:33:17 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.4174470787 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=      5 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 Wed Apr  4 10:33:17 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:33:17 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:33:17 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000122   -0.000024   -0.000054 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:33:17 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.299548840317    
 DIIS: error= 8.98D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299548840317     IErMin= 1 ErrMin= 8.98D-05
 ErrMax= 8.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-07 BMatP= 9.54D-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=4.30D-05 MaxDP=5.53D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.299551519723     Delta-E=       -0.000002679406 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299551519723     IErMin= 2 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 9.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.892D-01 0.109D+01
 Coeff:     -0.892D-01 0.109D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.91D-06 MaxDP=8.92D-05 DE=-2.68D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.299551536706     Delta-E=       -0.000000016983 Rises=F Damp=F
 DIIS: error= 1.51D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299551536706     IErMin= 2 ErrMin= 1.23D-05
 ErrMax= 1.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.609D-01 0.663D+00 0.398D+00
 Coeff:     -0.609D-01 0.663D+00 0.398D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.21D-06 MaxDP=5.60D-05 DE=-1.70D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.299551560761     Delta-E=       -0.000000024054 Rises=F Damp=F
 DIIS: error= 3.54D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299551560761     IErMin= 4 ErrMin= 3.54D-06
 ErrMax= 3.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-01 0.133D+00 0.140D+00 0.740D+00
 Coeff:     -0.133D-01 0.133D+00 0.140D+00 0.740D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.25D-07 MaxDP=1.74D-05 DE=-2.41D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299551560959     Delta-E=       -0.000000000198 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299551560959     IErMin= 5 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 3.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-02-0.224D-01 0.263D-01 0.494D+00 0.501D+00
 Coeff:      0.127D-02-0.224D-01 0.263D-01 0.494D+00 0.501D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.19D-07 MaxDP=7.93D-06 DE=-1.98D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299551561216     Delta-E=       -0.000000000257 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299551561216     IErMin= 6 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 2.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-02-0.164D-01 0.469D-02 0.182D+00 0.226D+00 0.603D+00
 Coeff:      0.122D-02-0.164D-01 0.469D-02 0.182D+00 0.226D+00 0.603D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.32D-08 MaxDP=1.17D-06 DE=-2.57D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299551561222     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 9.95D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299551561222     IErMin= 7 ErrMin= 9.95D-08
 ErrMax= 9.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-13 BMatP= 4.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-03-0.645D-02-0.353D-03 0.440D-01 0.674D-01 0.319D+00
 Coeff-Com:  0.576D+00
 Coeff:      0.521D-03-0.645D-02-0.353D-03 0.440D-01 0.674D-01 0.319D+00
 Coeff:      0.576D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=4.09D-07 DE=-6.03D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299551561225     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 2.57D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.299551561225     IErMin= 8 ErrMin= 2.57D-08
 ErrMax= 2.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-14 BMatP= 6.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-03-0.129D-02-0.694D-03 0.117D-02 0.749D-02 0.858D-01
 Coeff-Com:  0.272D+00 0.635D+00
 Coeff:      0.116D-03-0.129D-02-0.694D-03 0.117D-02 0.749D-02 0.858D-01
 Coeff:      0.272D+00 0.635D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=5.47D-09 MaxDP=1.01D-07 DE=-2.50D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299551561     A.U. after    8 cycles
            NFock=  8  Conv=0.55D-08     -V/T= 2.0172
 KE= 3.758528245791D+02 PE=-1.775515486101D+03 EE= 5.719456628817D+02
 Leave Link  502 at Wed Apr  4 10:33:23 2018, MaxMem=    52428800 cpu:              22.7 elap:               5.7
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:33:23 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:33:23 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:33:25 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.47702408D-02 4.81910373D-03 1.39669157D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000027124   -0.000004305    0.000044862
      2        6           0.000062294   -0.000038213   -0.000014922
      3        6           0.000031905    0.000088824   -0.000003675
      4        6          -0.000172422   -0.000051665    0.000016817
      5        6           0.000032272    0.000029247    0.000039638
      6        1           0.000001527   -0.000001942   -0.000008406
      7        1           0.000009683   -0.000008697   -0.000010743
      8        1          -0.000013100    0.000004299   -0.000015842
      9        6           0.000112271    0.000008052    0.000102395
     10        6          -0.000018195   -0.000009337   -0.000093486
     11        1          -0.000018811    0.000010167   -0.000003020
     12        1           0.000001888   -0.000018481   -0.000025051
     13        1           0.000002102    0.000004965    0.000014532
     14        6           0.000009498    0.000017196   -0.000033409
     15        1          -0.000002275   -0.000004266    0.000011734
     16        6           0.000001408   -0.000007617   -0.000028277
     17        1          -0.000002449   -0.000001590    0.000013455
     18        1          -0.000003734   -0.000000915    0.000016486
     19        6          -0.000009470   -0.000007019   -0.000015298
     20        1           0.000002733   -0.000008704   -0.000007789
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000172422 RMS     0.000039096
 Leave Link  716 at Wed Apr  4 10:33:25 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.000085006 RMS     0.000021336
 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 = .19381D-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= -1.26D-06 DEPred=-1.26D-06 R= 9.99D-01
 TightC=F SS=  1.41D+00  RLast= 6.23D-03 DXNew= 2.4000D+00 1.8682D-02
 Trust test= 9.99D-01 RLast= 6.23D-03 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00752   0.00992   0.01553   0.01829   0.01884
     Eigenvalues ---    0.01902   0.01932   0.01962   0.01980   0.02071
     Eigenvalues ---    0.02129   0.02433   0.02816   0.03022   0.03867
     Eigenvalues ---    0.04323   0.13583   0.14601   0.15894   0.15973
     Eigenvalues ---    0.16000   0.16003   0.16007   0.16016   0.16057
     Eigenvalues ---    0.16137   0.17738   0.19290   0.22007   0.22183
     Eigenvalues ---    0.23118   0.24050   0.24990   0.32285   0.32814
     Eigenvalues ---    0.33638   0.33753   0.33831   0.33877   0.33955
     Eigenvalues ---    0.34102   0.34125   0.34133   0.34184   0.34606
     Eigenvalues ---    0.39339   0.39631   0.42230   0.43229   0.43808
     Eigenvalues ---    0.46477   0.56391   0.606981000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     5    4    3    2
 RFO step:  Lambda=-2.38421093D-07.
 NNeg= 0 NGDIIS= 4 SimSw=  2.50D-01 Rises=F DC= -1.26D-06 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.2627373722D-03 NUsed= 4 OKEnD=F EnDIS=F
 InvSVX:  RCond= 3.84D-06 Info=           0 Equed=N FErr=  2.32D-15 BErr=  1.10D-16
 DidBck=F Rises=F RFO-DIIS coefs:    0.89061    0.12111   -0.00958   -0.00214
 Iteration  1 RMS(Cart)=  0.00045644 RMS(Int)=  0.00000183
 Iteration  2 RMS(Cart)=  0.00000017 RMS(Int)=  0.00000183
 Iteration  1 RMS(Cart)=  0.00000018 RMS(Int)=  0.00000010
 ITry= 1 IFail=0 DXMaxC= 2.14D-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        2.68479  -0.00003   0.00001  -0.00007  -0.00006   2.68473
    R2        2.83274  -0.00000   0.00001  -0.00003  -0.00002   2.83273
    R3        2.68433  -0.00001  -0.00001  -0.00001  -0.00001   2.68432
    R4        2.65388   0.00005   0.00003   0.00003   0.00006   2.65395
    R5        2.07431   0.00000  -0.00000   0.00001   0.00000   2.07431
    R6        2.67955  -0.00007   0.00001  -0.00017  -0.00016   2.67939
    R7        2.07587  -0.00001  -0.00001  -0.00000  -0.00001   2.07586
    R8        2.67640   0.00002   0.00001   0.00005   0.00007   2.67646
    R9        2.87470  -0.00002   0.00009  -0.00022  -0.00013   2.87457
   R10        2.07578  -0.00001  -0.00002   0.00000  -0.00002   2.07577
   R11        2.65583   0.00001   0.00003  -0.00004  -0.00001   2.65583
   R12        2.52762   0.00006   0.00007  -0.00000   0.00007   2.52769
   R13        2.08412  -0.00003  -0.00003  -0.00002  -0.00005   2.08407
   R14        2.07300  -0.00001  -0.00002   0.00001  -0.00001   2.07299
   R15        2.07293   0.00001   0.00003  -0.00004  -0.00001   2.07293
   R16        2.07955   0.00000  -0.00000   0.00001   0.00001   2.07956
   R17        2.53935   0.00001   0.00000   0.00001   0.00001   2.53936
   R18        2.07109  -0.00000  -0.00000   0.00000  -0.00000   2.07109
   R19        2.07152  -0.00000  -0.00000  -0.00000  -0.00000   2.07151
   R20        2.07620   0.00000   0.00000   0.00001   0.00001   2.07621
    A1        2.14603   0.00000   0.00001  -0.00000   0.00000   2.14603
    A2        2.05773  -0.00001   0.00001  -0.00005  -0.00004   2.05770
    A3        2.07943   0.00001  -0.00002   0.00005   0.00003   2.07946
    A4        2.11065   0.00002  -0.00000   0.00009   0.00008   2.11073
    A5        2.09013  -0.00001   0.00001  -0.00007  -0.00006   2.09007
    A6        2.08240  -0.00001  -0.00001  -0.00002  -0.00002   2.08238
    A7        2.11040  -0.00002  -0.00001  -0.00005  -0.00006   2.11034
    A8        2.08882   0.00000  -0.00000   0.00001   0.00001   2.08883
    A9        2.08396   0.00002   0.00001   0.00004   0.00005   2.08401
   A10        2.06657   0.00001   0.00001   0.00001   0.00002   2.06659
   A11        2.10725   0.00008  -0.00013   0.00062   0.00049   2.10773
   A12        2.10930  -0.00009   0.00013  -0.00063  -0.00051   2.10879
   A13        2.08660  -0.00001   0.00004  -0.00015  -0.00011   2.08649
   A14        2.10587   0.00000  -0.00001   0.00003   0.00002   2.10589
   A15        2.09072   0.00001  -0.00003   0.00012   0.00009   2.09081
   A16        2.16844  -0.00002   0.00003  -0.00007  -0.00005   2.16839
   A17        2.02381   0.00000  -0.00008   0.00012   0.00003   2.02384
   A18        2.09093   0.00002   0.00008  -0.00005   0.00002   2.09095
   A19        2.12977   0.00002   0.00001   0.00009   0.00010   2.12987
   A20        2.12357  -0.00003   0.00007  -0.00025  -0.00018   2.12339
   A21        2.02985   0.00000  -0.00007   0.00015   0.00008   2.02993
   A22        1.99665   0.00000  -0.00000   0.00001   0.00001   1.99666
   A23        2.21021   0.00000  -0.00000   0.00003   0.00003   2.21023
   A24        2.07633  -0.00001   0.00001  -0.00004  -0.00004   2.07629
   A25        2.14093   0.00000   0.00000   0.00000   0.00000   2.14094
   A26        2.11574  -0.00000   0.00000  -0.00001  -0.00001   2.11573
   A27        2.02651   0.00000  -0.00001   0.00001   0.00001   2.02652
   A28        2.11514  -0.00000  -0.00000  -0.00003  -0.00003   2.11511
   A29        2.07961  -0.00001  -0.00000  -0.00004  -0.00004   2.07957
   A30        2.08843   0.00001   0.00000   0.00006   0.00007   2.08850
    D1       -3.14150   0.00000   0.00008  -0.00005   0.00004  -3.14147
    D2       -0.00041  -0.00000   0.00006   0.00000   0.00006  -0.00035
    D3        0.00037  -0.00001  -0.00001  -0.00047  -0.00048  -0.00012
    D4        3.14146  -0.00001  -0.00004  -0.00042  -0.00046   3.14100
    D5       -3.14082  -0.00000   0.00017  -0.00048  -0.00031  -3.14113
    D6        0.00130  -0.00001  -0.00005  -0.00084  -0.00089   0.00040
    D7        0.00049   0.00001   0.00026  -0.00005   0.00021   0.00071
    D8       -3.14057  -0.00000   0.00005  -0.00042  -0.00037  -3.14094
    D9       -0.00020   0.00001   0.00000   0.00036   0.00036   0.00016
   D10       -3.14134   0.00001   0.00002   0.00046   0.00048  -3.14086
   D11       -3.14153  -0.00000  -0.00009  -0.00005  -0.00013   3.14152
   D12        0.00052   0.00000  -0.00007   0.00005  -0.00002   0.00050
   D13        0.00189   0.00001   0.00010   0.00039   0.00049   0.00238
   D14        3.14100  -0.00001  -0.00002  -0.00016  -0.00018   3.14082
   D15       -3.13921   0.00001   0.00013   0.00034   0.00047  -3.13874
   D16       -0.00010  -0.00001   0.00001  -0.00021  -0.00020  -0.00030
   D17       -0.00422   0.00000  -0.00018  -0.00018  -0.00036  -0.00458
   D18       -3.13345  -0.00002  -0.00005  -0.00021  -0.00026  -3.13371
   D19        3.13984   0.00002  -0.00006   0.00037   0.00031   3.14015
   D20        0.01062  -0.00001   0.00007   0.00034   0.00041   0.01103
   D21       -3.13983  -0.00002   0.00009  -0.00035  -0.00026  -3.14009
   D22        0.00437  -0.00001   0.00017   0.00007   0.00024   0.00461
   D23       -0.01062   0.00001  -0.00004  -0.00032  -0.00035  -0.01097
   D24        3.13359   0.00002   0.00004   0.00011   0.00015   3.13373
   D25       -1.57080   0.00006  -0.00000   0.00000   0.00000  -1.57080
   D26        1.57171   0.00003   0.00034  -0.00002   0.00032   1.57203
   D27        1.58346   0.00003   0.00013  -0.00003   0.00010   1.58356
   D28       -1.55721   0.00001   0.00047  -0.00005   0.00042  -1.55679
   D29       -0.00221   0.00000  -0.00008  -0.00017  -0.00025  -0.00247
   D30        3.13892  -0.00000  -0.00010  -0.00027  -0.00036   3.13855
   D31       -3.14119   0.00001  -0.00001   0.00025   0.00025  -3.14094
   D32       -0.00006   0.00000  -0.00002   0.00016   0.00014   0.00008
   D33        0.00013   0.00000   0.00023   0.00045   0.00068   0.00081
   D34       -3.14146  -0.00001  -0.00000   0.00043   0.00043  -3.14102
   D35        3.14077   0.00003  -0.00012   0.00047   0.00035   3.14112
   D36       -0.00082   0.00002  -0.00035   0.00045   0.00010  -0.00071
   D37       -0.00003  -0.00000   0.00004  -0.00008  -0.00005  -0.00008
   D38        3.14100   0.00002   0.00031   0.00037   0.00067  -3.14152
   D39       -3.14108  -0.00002  -0.00019  -0.00047  -0.00065   3.14146
   D40       -0.00005   0.00001   0.00008  -0.00002   0.00006   0.00001
         Item               Value     Threshold  Converged?
 Maximum Force            0.000085     0.000450     YES
 RMS     Force            0.000019     0.000300     YES
 Maximum Displacement     0.002136     0.001800     NO 
 RMS     Displacement     0.000457     0.001200     YES
 Predicted change in Energy=-1.192719D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:33:25 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.309207   -1.405081    0.104432
      2          6           0       -0.967973   -0.841177   -0.158635
      3          6           0       -1.176776    0.544959   -0.072666
      4          6           0       -0.117839    1.420857    0.276355
      5          6           0        1.157040    0.864228    0.542477
      6          1           0       -1.805838   -1.494795   -0.433709
      7          1           0       -2.172681    0.958981   -0.281119
      8          1           0        1.990440    1.525469    0.815961
      9          6           0       -0.350244    2.920686    0.378436
     10          6           0       -0.206245    3.775638   -0.640136
     11          1           0        0.095676    3.442841   -1.640860
     12          1           0       -0.655054    3.295565    1.369806
     13          1           0       -0.384718    4.851139   -0.518750
     14          6           0        0.582708   -2.876842    0.025937
     15          1           0        1.620713   -3.159337    0.257765
     16          6           0       -0.298602   -3.840450   -0.291042
     17          1           0       -1.346361   -3.627796   -0.532155
     18          1           0       -0.000922   -4.895009   -0.321738
     19          6           0        1.365528   -0.522949    0.456273
     20          1           0        2.361940   -0.936926    0.663369
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420697   0.000000
     3  C    2.458082   1.404409   0.000000
     4  C    2.863189   2.455350   1.417872   0.000000
     5  C    2.461802   2.813476   2.434549   1.416324   0.000000
     6  H    2.184275   1.097679   2.164871   3.443045   3.911083
     7  H    3.449233   2.169538   1.098496   2.178643   3.431375
     8  H    3.452672   3.911913   3.432538   2.178751   1.098448
     9  C    4.384315   3.849890   2.555528   1.521157   2.554963
    10  C    5.259270   4.703940   3.420707   2.528392   3.425409
    11  H    5.156936   4.656302   3.532150   2.794588   3.541568
    12  H    4.962565   4.421164   3.149405   2.235792   3.143177
    13  H    6.325360   5.733440   4.401083   3.531325   4.404394
    14  C    1.499014   2.565660   3.848926   4.361616   3.819984
    15  H    2.195671   3.499792   4.653701   4.899090   4.060188
    16  C    2.541034   3.075911   4.477800   5.294900   4.994762
    17  H    2.843696   2.836889   4.201402   5.258503   5.253583
    18  H    3.529504   4.170773   5.571169   6.345199   5.937723
    19  C    1.420480   2.434051   2.807759   2.451760   1.405403
    20  H    2.178369   3.431206   3.906436   3.443577   2.170381
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485734   0.000000
     8  H    5.009530   4.342358   0.000000
     9  C    4.719619   2.757640   2.759866   0.000000
    10  C    5.511694   3.453885   3.465387   1.337598   0.000000
    11  H    5.427082   3.628209   3.647248   2.132849   1.096977
    12  H    5.246382   3.238576   3.230886   1.102842   2.114656
    13  H    6.503668   4.289776   4.299176   2.129033   1.096946
    14  C    2.797584   4.732863   4.688944   5.882685   6.732131
    15  H    3.871703   5.625013   4.732408   6.392645   7.227577
    16  C    2.791812   5.152360   5.937867   6.794397   7.624644
    17  H    2.184148   4.667370   6.285523   6.686108   7.491486
    18  H    3.851197   6.243988   6.817802   7.854767   8.678920
    19  C    3.434255   3.906249   2.171614   3.848188   4.706424
    20  H    4.345707   5.004929   2.494932   4.724225   5.522949
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106349   0.000000
    13  H    1.863656   2.461613   0.000000
    14  C    6.553916   6.437131   7.807323   0.000000
    15  H    7.036993   6.934083   8.294122   1.100455   0.000000
    16  C    7.417803   7.335407   8.694998   1.343772   2.109236
    17  H    7.300864   7.213064   8.533304   2.143993   3.105955
    18  H    8.442106   8.388964   9.755692   2.129436   2.445011
    19  C    4.662400   4.415693   5.735403   2.517699   2.656138
    20  H    5.443141   5.245502   6.514848   2.708368   2.377612
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095973   0.000000
    18  H    1.096198   1.860191   0.000000
    19  C    3.785977   4.239270   4.646224   0.000000
    20  H    4.052140   4.735140   4.713806   1.098683   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 5.24D-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        1.420201    0.227696    0.000048
      2          6           0        0.794985   -1.044348    0.096937
      3          6           0       -0.599976   -1.156064    0.215123
      4          6           0       -1.423784   -0.002301    0.238169
      5          6           0       -0.805955    1.268735    0.144738
      6          1           0        1.407432   -1.955111    0.079089
      7          1           0       -1.061829   -2.150090    0.287912
      8          1           0       -1.426232    2.175124    0.162187
      9          6           0       -2.933505   -0.126838    0.376562
     10          6           0       -3.777439   -0.235720   -0.655469
     11          1           0       -3.427356   -0.243256   -1.695057
     12          1           0       -3.325735   -0.122752    1.407289
     13          1           0       -4.860752   -0.322797   -0.506671
     14          6           0        2.903840    0.399560   -0.127716
     15          1           0        3.236327    1.446609   -0.192075
     16          6           0        3.823887   -0.578999   -0.168445
     17          1           0        3.560703   -1.641246   -0.109101
     18          1           0        4.891881   -0.351179   -0.264039
     19          6           0        0.590029    1.380034    0.026432
     20          1           0        1.051867    2.374166   -0.047802
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3127723           0.6843451           0.6111728
 Leave Link  202 at Wed Apr  4 10:33:25 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.4206961282 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=      5 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 Wed Apr  4 10:33:25 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:33:25 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:33:25 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000033    0.000001   -0.000018 Ang=  -0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:33:25 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.299551262969    
 DIIS: error= 4.15D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299551262969     IErMin= 1 ErrMin= 4.15D-05
 ErrMax= 4.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.15D-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=1.74D-05 MaxDP=2.20D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.299551669451     Delta-E=       -0.000000406483 Rises=F Damp=F
 DIIS: error= 5.70D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299551669451     IErMin= 2 ErrMin= 5.70D-06
 ErrMax= 5.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 1.15D-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=2.85D-06 MaxDP=3.36D-05 DE=-4.06D-07 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.299551674354     Delta-E=       -0.000000004903 Rises=F Damp=F
 DIIS: error= 5.94D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299551674354     IErMin= 2 ErrMin= 5.70D-06
 ErrMax= 5.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 2.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.708D-01 0.641D+00 0.430D+00
 Coeff:     -0.708D-01 0.641D+00 0.430D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=2.09D-05 DE=-4.90D-09 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.299551677211     Delta-E=       -0.000000002857 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299551677211     IErMin= 4 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 2.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-01 0.105D+00 0.150D+00 0.758D+00
 Coeff:     -0.132D-01 0.105D+00 0.150D+00 0.758D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=5.59D-06 DE=-2.86D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299551677248     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 8.53D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299551677248     IErMin= 5 ErrMin= 8.53D-07
 ErrMax= 8.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 5.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-03-0.760D-02 0.465D-01 0.499D+00 0.463D+00
 Coeff:     -0.241D-03-0.760D-02 0.465D-01 0.499D+00 0.463D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=2.84D-06 DE=-3.67D-11 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299551677288     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299551677288     IErMin= 6 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-13 BMatP= 2.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.624D-03-0.920D-02 0.124D-01 0.185D+00 0.208D+00 0.603D+00
 Coeff:      0.624D-03-0.920D-02 0.124D-01 0.185D+00 0.208D+00 0.603D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.65D-08 MaxDP=4.72D-07 DE=-4.05D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299551677284     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 5.62D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.299551677288     IErMin= 7 ErrMin= 5.62D-08
 ErrMax= 5.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 6.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.434D-03-0.398D-02-0.286D-02 0.301D-02 0.248D-01 0.372D+00
 Coeff-Com:  0.606D+00
 Coeff:      0.434D-03-0.398D-02-0.286D-02 0.301D-02 0.248D-01 0.372D+00
 Coeff:      0.606D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=2.26D-07 DE= 3.87D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299551677284     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 4.84D-09 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 6 EnMin= -382.299551677288     IErMin= 8 ErrMin= 4.84D-09
 ErrMax= 4.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-15 BMatP= 1.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-03-0.138D-02-0.128D-02-0.196D-02 0.588D-02 0.131D+00
 Coeff-Com:  0.232D+00 0.636D+00
 Coeff:      0.157D-03-0.138D-02-0.128D-02-0.196D-02 0.588D-02 0.131D+00
 Coeff:      0.232D+00 0.636D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.21D-09 MaxDP=1.68D-08 DE= 2.27D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299551677     A.U. after    8 cycles
            NFock=  8  Conv=0.12D-08     -V/T= 2.0172
 KE= 3.758529413333D+02 PE=-1.775522030856D+03 EE= 5.719488417170D+02
 Leave Link  502 at Wed Apr  4 10:33:31 2018, MaxMem=    52428800 cpu:              22.9 elap:               5.8
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:33:31 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:33:31 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:33:33 2018, MaxMem=    52428800 cpu:               6.9 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.47933306D-02 4.88312753D-03 1.39461969D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018913    0.000006238   -0.000019012
      2        6           0.000021331   -0.000037050    0.000009870
      3        6           0.000016867    0.000059159   -0.000070212
      4        6          -0.000085182   -0.000058162    0.000083138
      5        6           0.000026799    0.000002926   -0.000003642
      6        1          -0.000003501    0.000001355    0.000000548
      7        1           0.000000720   -0.000009883    0.000001450
      8        1          -0.000004393   -0.000001969   -0.000001567
      9        6           0.000091066    0.000049591    0.000024949
     10        6          -0.000055989   -0.000024765   -0.000033754
     11        1           0.000000001    0.000008596    0.000001935
     12        1           0.000006212   -0.000006906   -0.000007040
     13        1          -0.000001593    0.000010044   -0.000002631
     14        6          -0.000000295   -0.000002278    0.000007149
     15        1           0.000001328    0.000000600   -0.000006162
     16        6          -0.000003128   -0.000000781    0.000011415
     17        1           0.000001360    0.000000041   -0.000004666
     18        1           0.000000893    0.000000209   -0.000003393
     19        6           0.000006832    0.000005269    0.000008061
     20        1          -0.000000415   -0.000002234    0.000003565
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000091066 RMS     0.000027942
 Leave Link  716 at Wed Apr  4 10:33:33 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.000062778 RMS     0.000011974
 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 = .68184D-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= -1.16D-07 DEPred=-1.19D-07 R= 9.73D-01
 Trust test= 9.73D-01 RLast= 2.46D-03 DXMaxT set to 1.43D+00
 ITU=  0  1  1  1  1  0
     Eigenvalues ---    0.00725   0.00995   0.01578   0.01839   0.01886
     Eigenvalues ---    0.01904   0.01931   0.01962   0.01986   0.02096
     Eigenvalues ---    0.02179   0.02518   0.02850   0.03176   0.03944
     Eigenvalues ---    0.04338   0.13660   0.14331   0.15807   0.15963
     Eigenvalues ---    0.15995   0.16000   0.16003   0.16010   0.16071
     Eigenvalues ---    0.16149   0.17254   0.17824   0.22003   0.22185
     Eigenvalues ---    0.22942   0.24067   0.24991   0.32525   0.33219
     Eigenvalues ---    0.33639   0.33735   0.33830   0.33865   0.33953
     Eigenvalues ---    0.34102   0.34122   0.34142   0.34170   0.34850
     Eigenvalues ---    0.39131   0.39700   0.41952   0.43238   0.43868
     Eigenvalues ---    0.46073   0.56385   0.605681000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     6    5    4    3    2
 RFO step:  Lambda=-2.56215912D-08.
 NNeg= 0 NGDIIS= 5 SimSw=  2.50D-01 Rises=F DC= -1.16D-07 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1036281674D-03 NUsed= 5 OKEnD=F EnDIS=F
 InvSVX:  RCond= 1.55D-06 Info=           0 Equed=N FErr=  2.60D-15 BErr=  1.01D-16
 DidBck=F Rises=F RFO-DIIS coefs:    1.04978    0.03878   -0.08591   -0.00327    0.00062
 Iteration  1 RMS(Cart)=  0.00018108 RMS(Int)=  0.00000053
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000053
 Iteration  1 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 8.26D-04 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        2.68473  -0.00001  -0.00000  -0.00003  -0.00003   2.68469
    R2        2.83273   0.00000  -0.00001   0.00002   0.00000   2.83273
    R3        2.68432   0.00001   0.00002   0.00000   0.00002   2.68434
    R4        2.65395   0.00003  -0.00003   0.00009   0.00006   2.65401
    R5        2.07431   0.00000   0.00000   0.00000   0.00000   2.07432
    R6        2.67939  -0.00001  -0.00001  -0.00003  -0.00004   2.67935
    R7        2.07586  -0.00000   0.00001  -0.00002  -0.00001   2.07584
    R8        2.67646   0.00002   0.00002   0.00003   0.00005   2.67651
    R9        2.87457   0.00003  -0.00010   0.00017   0.00007   2.87464
   R10        2.07577  -0.00000   0.00001  -0.00003  -0.00001   2.07575
   R11        2.65583   0.00000  -0.00003   0.00003  -0.00000   2.65582
   R12        2.52769   0.00002  -0.00003   0.00007   0.00003   2.52773
   R13        2.08407  -0.00001   0.00003  -0.00006  -0.00003   2.08404
   R14        2.07299  -0.00000   0.00001  -0.00003  -0.00001   2.07297
   R15        2.07293   0.00001  -0.00002   0.00005   0.00002   2.07295
   R16        2.07956  -0.00000   0.00000  -0.00000   0.00000   2.07956
   R17        2.53936   0.00000   0.00000   0.00000   0.00000   2.53936
   R18        2.07109  -0.00000   0.00000  -0.00000  -0.00000   2.07109
   R19        2.07151   0.00000  -0.00000  -0.00000  -0.00000   2.07151
   R20        2.07621   0.00000  -0.00000   0.00001   0.00000   2.07621
    A1        2.14603  -0.00000  -0.00000  -0.00000  -0.00000   2.14603
    A2        2.05770   0.00000  -0.00001   0.00002   0.00001   2.05771
    A3        2.07946  -0.00000   0.00001  -0.00002  -0.00001   2.07945
    A4        2.11073   0.00000   0.00001   0.00001   0.00002   2.11075
    A5        2.09007   0.00000  -0.00001   0.00001   0.00000   2.09008
    A6        2.08238  -0.00000   0.00000  -0.00003  -0.00002   2.08236
    A7        2.11034  -0.00001   0.00002  -0.00005  -0.00003   2.11031
    A8        2.08883  -0.00001   0.00001  -0.00004  -0.00003   2.08879
    A9        2.08401   0.00001  -0.00002   0.00009   0.00007   2.08408
   A10        2.06659   0.00001  -0.00003   0.00006   0.00003   2.06662
   A11        2.10773   0.00001   0.00016  -0.00008   0.00008   2.10782
   A12        2.10879  -0.00001  -0.00014   0.00003  -0.00011   2.10868
   A13        2.08649   0.00000  -0.00004   0.00002  -0.00002   2.08647
   A14        2.10589  -0.00000   0.00002  -0.00003  -0.00001   2.10588
   A15        2.09081   0.00000   0.00002   0.00000   0.00002   2.09083
   A16        2.16839  -0.00001   0.00006  -0.00013  -0.00007   2.16833
   A17        2.02384  -0.00000   0.00004  -0.00002   0.00002   2.02386
   A18        2.09095   0.00001  -0.00011   0.00016   0.00005   2.09100
   A19        2.12987   0.00001  -0.00001   0.00005   0.00004   2.12991
   A20        2.12339  -0.00000  -0.00006   0.00004  -0.00001   2.12337
   A21        2.02993  -0.00001   0.00007  -0.00010  -0.00003   2.02990
   A22        1.99666   0.00000   0.00000  -0.00000   0.00000   1.99666
   A23        2.21023   0.00000   0.00000   0.00000   0.00001   2.21024
   A24        2.07629  -0.00000  -0.00001   0.00000  -0.00001   2.07628
   A25        2.14094   0.00000  -0.00000   0.00000   0.00000   2.14094
   A26        2.11573  -0.00000  -0.00000   0.00000  -0.00000   2.11572
   A27        2.02652  -0.00000   0.00000  -0.00001  -0.00000   2.02652
   A28        2.11511  -0.00000  -0.00000  -0.00001  -0.00001   2.11510
   A29        2.07957  -0.00000  -0.00000  -0.00001  -0.00001   2.07957
   A30        2.08850   0.00000   0.00000   0.00002   0.00002   2.08852
    D1       -3.14147  -0.00000  -0.00004  -0.00000  -0.00004  -3.14151
    D2       -0.00035  -0.00000  -0.00002  -0.00007  -0.00009  -0.00044
    D3       -0.00012   0.00000   0.00001   0.00008   0.00009  -0.00003
    D4        3.14100  -0.00000   0.00003   0.00002   0.00005   3.14105
    D5       -3.14113  -0.00000  -0.00012  -0.00020  -0.00032  -3.14145
    D6        0.00040  -0.00000  -0.00000  -0.00024  -0.00024   0.00016
    D7        0.00071  -0.00000  -0.00017  -0.00029  -0.00045   0.00025
    D8       -3.14094  -0.00000  -0.00005  -0.00032  -0.00037  -3.14132
    D9        0.00016   0.00000   0.00000  -0.00006  -0.00006   0.00010
   D10       -3.14086   0.00000  -0.00001  -0.00009  -0.00010  -3.14096
   D11        3.14152   0.00000   0.00005   0.00002   0.00007   3.14158
   D12        0.00050   0.00000   0.00004  -0.00001   0.00003   0.00053
   D13        0.00238  -0.00001  -0.00004  -0.00011  -0.00015   0.00224
   D14        3.14082  -0.00000   0.00001  -0.00002  -0.00001   3.14082
   D15       -3.13874  -0.00001  -0.00006  -0.00004  -0.00010  -3.13884
   D16       -0.00030  -0.00000  -0.00001   0.00004   0.00004  -0.00026
   D17       -0.00458   0.00001   0.00006   0.00011   0.00017  -0.00442
   D18       -3.13371  -0.00001   0.00007  -0.00006   0.00001  -3.13370
   D19        3.14015   0.00001   0.00001   0.00002   0.00003   3.14018
   D20        0.01103  -0.00002   0.00002  -0.00015  -0.00013   0.01090
   D21       -3.14009  -0.00001  -0.00001  -0.00006  -0.00007  -3.14016
   D22        0.00461  -0.00001  -0.00005  -0.00008  -0.00014   0.00447
   D23       -0.01097   0.00001  -0.00002   0.00011   0.00009  -0.01088
   D24        3.13373   0.00001  -0.00006   0.00008   0.00002   3.13376
   D25       -1.57080   0.00006   0.00000   0.00000  -0.00000  -1.57080
   D26        1.57203   0.00003  -0.00007   0.00018   0.00010   1.57214
   D27        1.58356   0.00004   0.00001  -0.00017  -0.00016   1.58340
   D28       -1.55679   0.00001  -0.00007   0.00001  -0.00006  -1.55685
   D29       -0.00247   0.00001   0.00002   0.00007   0.00009  -0.00238
   D30        3.13855   0.00001   0.00003   0.00009   0.00012   3.13868
   D31       -3.14094   0.00000  -0.00002   0.00004   0.00002  -3.14092
   D32        0.00008   0.00000  -0.00001   0.00006   0.00006   0.00014
   D33        0.00081  -0.00002  -0.00004   0.00010   0.00006   0.00087
   D34       -3.14102  -0.00002   0.00008  -0.00004   0.00004  -3.14099
   D35        3.14112   0.00001   0.00003  -0.00008  -0.00005   3.14107
   D36       -0.00071   0.00002   0.00015  -0.00022  -0.00007  -0.00078
   D37       -0.00008   0.00000  -0.00002   0.00008   0.00006  -0.00002
   D38       -3.14152  -0.00000  -0.00017   0.00006  -0.00011   3.14156
   D39        3.14146   0.00001   0.00010   0.00004   0.00014  -3.14159
   D40        0.00001  -0.00000  -0.00005   0.00002  -0.00003  -0.00001
         Item               Value     Threshold  Converged?
 Maximum Force            0.000029     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.000826     0.001800     YES
 RMS     Displacement     0.000181     0.001200     YES
 Predicted change in Energy=-1.267778D-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)                 1.499          -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)                  1.4179         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0985         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4163         -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)                1.0969         -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)             122.9585         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8973         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1443         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.9359         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7523         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3117         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9137         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.681          -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.405          -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.407          -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              120.7643         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              120.8248         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.5468         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.6585         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7945         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             124.2398         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             115.9576         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            119.8025         -DE/DX =    0.0                 !
 ! A19   A(9,10,11)            122.0324         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.6611         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.3066         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4002         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6371         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9627         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6667         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2222         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1111         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.187          -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1508         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6621         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)          -179.9928         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)            -0.02           -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)            -0.0067         -DE/DX =    0.0                 !
 ! D4    D(19,1,2,6)           179.9661         -DE/DX =    0.0                 !
 ! D5    D(2,1,14,15)         -179.9736         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)            0.0231         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.0405         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)        -179.9628         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)             0.0091         -DE/DX =    0.0                 !
 ! D10   D(2,1,19,20)         -179.9582         -DE/DX =    0.0                 !
 ! D11   D(14,1,19,5)          179.9958         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.0284         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)              0.1366         -DE/DX =    0.0                 !
 ! D14   D(1,2,3,7)            179.9559         -DE/DX =    0.0                 !
 ! D15   D(6,2,3,4)           -179.8363         -DE/DX =    0.0                 !
 ! D16   D(6,2,3,7)             -0.017          -DE/DX =    0.0                 !
 ! D17   D(2,3,4,5)             -0.2626         -DE/DX =    0.0                 !
 ! D18   D(2,3,4,9)           -179.5484         -DE/DX =    0.0                 !
 ! D19   D(7,3,4,5)            179.9176         -DE/DX =    0.0                 !
 ! D20   D(7,3,4,9)              0.6318         -DE/DX =    0.0                 !
 ! D21   D(3,4,5,8)           -179.9139         -DE/DX =    0.0                 !
 ! D22   D(3,4,5,19)             0.2643         -DE/DX =    0.0                 !
 ! D23   D(9,4,5,8)             -0.6286         -DE/DX =    0.0                 !
 ! D24   D(9,4,5,19)           179.5496         -DE/DX =    0.0                 !
 ! D25   D(3,4,9,10)           -90.0            -DE/DX =    0.0001              !
 ! D26   D(3,4,9,12)            90.071          -DE/DX =    0.0                 !
 ! D27   D(5,4,9,10)            90.7316         -DE/DX =    0.0                 !
 ! D28   D(5,4,9,12)           -89.1975         -DE/DX =    0.0                 !
 ! D29   D(4,5,19,1)            -0.1413         -DE/DX =    0.0                 !
 ! D30   D(4,5,19,20)          179.8259         -DE/DX =    0.0                 !
 ! D31   D(8,5,19,1)          -179.9626         -DE/DX =    0.0                 !
 ! D32   D(8,5,19,20)            0.0046         -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)            0.0464         -DE/DX =    0.0                 !
 ! D34   D(4,9,10,13)         -179.9674         -DE/DX =    0.0                 !
 ! D35   D(12,9,10,11)         179.9729         -DE/DX =    0.0                 !
 ! D36   D(12,9,10,13)          -0.0409         -DE/DX =    0.0                 !
 ! D37   D(1,14,16,17)          -0.0044         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         180.0043         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -180.0079         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0008         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02993899 RMS(Int)=  0.04691747
 Iteration  2 RMS(Cart)=  0.01331822 RMS(Int)=  0.04415413
 Iteration  3 RMS(Cart)=  0.00600346 RMS(Int)=  0.04315901
 Iteration  4 RMS(Cart)=  0.00272011 RMS(Int)=  0.04276440
 Iteration  5 RMS(Cart)=  0.00123347 RMS(Int)=  0.04259741
 Iteration  6 RMS(Cart)=  0.00055943 RMS(Int)=  0.04252417
 Iteration  7 RMS(Cart)=  0.00025373 RMS(Int)=  0.04249146
 Iteration  8 RMS(Cart)=  0.00011508 RMS(Int)=  0.04247674
 Iteration  9 RMS(Cart)=  0.00005220 RMS(Int)=  0.04247008
 Iteration 10 RMS(Cart)=  0.00002368 RMS(Int)=  0.04246706
 Iteration 11 RMS(Cart)=  0.00001074 RMS(Int)=  0.04246570
 Iteration 12 RMS(Cart)=  0.00000487 RMS(Int)=  0.04246508
 Iteration 13 RMS(Cart)=  0.00000221 RMS(Int)=  0.04246480
 Iteration 14 RMS(Cart)=  0.00000100 RMS(Int)=  0.04246467
 Iteration 15 RMS(Cart)=  0.00000045 RMS(Int)=  0.04246461
 Iteration  1 RMS(Cart)=  0.02961308 RMS(Int)=  0.03032601
 Iteration  2 RMS(Cart)=  0.02948978 RMS(Int)=  0.02825150
 Iteration  3 RMS(Cart)=  0.02646086 RMS(Int)=  0.03207757
 Iteration  4 RMS(Cart)=  0.01449910 RMS(Int)=  0.03596598
 Iteration  5 RMS(Cart)=  0.00792874 RMS(Int)=  0.03847203
 Iteration  6 RMS(Cart)=  0.00433006 RMS(Int)=  0.03993194
 Iteration  7 RMS(Cart)=  0.00236288 RMS(Int)=  0.04075275
 Iteration  8 RMS(Cart)=  0.00128882 RMS(Int)=  0.04120719
 Iteration  9 RMS(Cart)=  0.00070280 RMS(Int)=  0.04145694
 Iteration 10 RMS(Cart)=  0.00038319 RMS(Int)=  0.04159367
 Iteration 11 RMS(Cart)=  0.00020891 RMS(Int)=  0.04166838
 Iteration 12 RMS(Cart)=  0.00011389 RMS(Int)=  0.04170916
 Iteration 13 RMS(Cart)=  0.00006209 RMS(Int)=  0.04173141
 Iteration 14 RMS(Cart)=  0.00003385 RMS(Int)=  0.04174354
 Iteration 15 RMS(Cart)=  0.00001845 RMS(Int)=  0.04175016
 Iteration 16 RMS(Cart)=  0.00001006 RMS(Int)=  0.04175376
 Iteration 17 RMS(Cart)=  0.00000548 RMS(Int)=  0.04175573
 Iteration 18 RMS(Cart)=  0.00000299 RMS(Int)=  0.04175680
 Iteration 19 RMS(Cart)=  0.00000163 RMS(Int)=  0.04175738
 Iteration 20 RMS(Cart)=  0.00000089 RMS(Int)=  0.04175770
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:33:33 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.329153   -1.398496    0.133588
      2          6           0       -0.909783   -0.784916   -0.189005
      3          6           0       -1.078096    0.605055   -0.078003
      4          6           0       -0.030585    1.437187    0.397151
      5          6           0        1.223553    0.832309    0.663806
      6          1           0       -1.747432   -1.401177   -0.541364
      7          1           0       -2.039967    1.057834   -0.355827
      8          1           0        2.071290    1.460866    0.968832
      9          6           0       -0.183823    2.951096    0.406237
     10          6           0       -0.400853    3.680134   -0.700608
     11          1           0       -0.352265    3.244062   -1.709529
     12          1           0       -0.383817    3.421963    1.384207
     13          1           0       -0.638088    4.750157   -0.647458
     14          6           0        0.560476   -2.875999    0.029899
     15          1           0        1.575788   -3.197748    0.307421
     16          6           0       -0.332717   -3.802312   -0.358027
     17          1           0       -1.359418   -3.549793   -0.647323
     18          1           0       -0.066733   -4.864910   -0.401649
     19          6           0        1.393569   -0.558459    0.553362
     20          1           0        2.369749   -1.006855    0.784288
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.419686   0.000000
     3  C    2.457506   1.404519   0.000000
     4  C    2.870535   2.460551   1.419681   0.000000
     5  C    2.461213   2.809596   2.428891   1.417690   0.000000
     6  H    2.183523   1.097993   2.165106   3.447417   3.907383
     7  H    3.447581   2.168150   1.098814   2.179106   3.426526
     8  H    3.450887   3.907803   3.427376   2.178361   1.098537
     9  C    4.388214   3.852158   2.556974   1.521672   2.556620
    10  C    5.198199   4.522989   3.209736   2.524478   3.551117
    11  H    5.041305   4.342291   3.186388   2.793990   3.732623
    12  H    5.030825   4.522110   3.248854   2.244636   3.131921
    13  H    6.273079   5.560669   4.207108   3.526477   4.531518
    14  C    1.499092   2.565581   3.848935   4.368958   3.820086
    15  H    2.195820   3.499465   4.653275   4.906231   4.061088
    16  C    2.541277   3.076727   4.478715   5.302256   4.994579
    17  H    2.844147   2.838445   4.203098   5.265614   5.252962
    18  H    3.529764   4.171606   5.572084   6.352622   5.937873
    19  C    1.419455   2.430601   2.803839   2.456667   1.405467
    20  H    2.177343   3.428102   3.902491   3.447436   2.170438
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483292   0.000000
     8  H    5.005459   4.338156   0.000000
     9  C    4.720709   2.758705   2.760948   0.000000
    10  C    5.259122   3.111596   3.718020   1.343021   0.000000
    11  H    4.988923   3.075783   4.028278   2.142585   1.100201
    12  H    5.369353   3.370410   3.169541   1.103693   2.100808
    13  H    6.251465   3.960248   4.557693   2.133835   1.097294
    14  C    2.797834   4.731398   4.687488   5.886479   6.666384
    15  H    3.871936   5.623483   4.731349   6.396426   7.226928
    16  C    2.792933   5.151284   5.936400   6.798145   7.490594
    17  H    2.185940   4.666728   6.283980   6.689810   7.293390
    18  H    3.852494   6.242968   6.816509   7.858520   8.556798
    19  C    3.431397   3.902332   2.170159   3.850556   4.770541
    20  H    4.343273   5.000840   2.492544   4.725359   5.643493
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.099008   0.000000
    13  H    1.864943   2.440577   0.000000
    14  C    6.427585   6.510773   7.749427   0.000000
    15  H    7.020142   6.987138   8.305554   1.100636   0.000000
    16  C    7.174840   7.431564   8.562812   1.344000   2.109671
    17  H    6.949756   7.326957   8.331236   2.144439   3.106590
    18  H    8.218729   8.483047   9.635164   2.129646   2.445421
    19  C    4.756866   4.437698   5.809561   2.517747   2.656979
    20  H    5.630167   5.249424   6.651328   2.708555   2.378611
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096162   0.000000
    18  H    1.096251   1.860355   0.000000
    19  C    3.785931   4.238946   4.646509   0.000000
    20  H    4.052504   4.735264   4.714603   1.098778   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.68D-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        1.418157    0.223864   -0.005231
      2          6           0        0.737520   -1.010330    0.165086
      3          6           0       -0.660582   -1.052713    0.292310
      4          6           0       -1.435326    0.136934    0.294851
      5          6           0       -0.762085    1.363563    0.066879
      6          1           0        1.307761   -1.948378    0.186998
      7          1           0       -1.165254   -2.022811    0.400055
      8          1           0       -1.343668    2.292906   -0.002876
      9          6           0       -2.955528    0.074514    0.318804
     10          6           0       -3.687304   -0.523244   -0.635604
     11          1           0       -3.241517   -0.896145   -1.569767
     12          1           0       -3.444436    0.297930    1.282751
     13          1           0       -4.769469   -0.667432   -0.525226
     14          6           0        2.907178    0.322665   -0.147829
     15          1           0        3.284080    1.348195   -0.280615
     16          6           0        3.784068   -0.695666   -0.127793
     17          1           0        3.475723   -1.739695    0.000652
     18          1           0        4.860385   -0.520967   -0.240881
     19          6           0        0.636905    1.407690   -0.060474
     20          1           0        1.138371    2.372738   -0.217083
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1392066           0.6960762           0.6159331
 Leave Link  202 at Wed Apr  4 10:33:33 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.8857358079 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=      5 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 Wed Apr  4 10:33:33 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:33:34 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:33:34 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.998438    0.055597    0.002556    0.004886 Ang=   6.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:33:34 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.227972095545    
 DIIS: error= 2.17D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.227972095545     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
 Gap=     0.512 Goal=   None    Shift=    0.000
 GapD=    0.512 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=7.18D-03 MaxDP=1.14D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.296022370773     Delta-E=       -0.068050275227 Rises=F Damp=F
 DIIS: error= 2.50D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.296022370773     IErMin= 2 ErrMin= 2.50D-03
 ErrMax= 2.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-04 BMatP= 2.16D-02
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02
 Coeff-Com: -0.981D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.956D-01 0.110D+01
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=8.35D-04 MaxDP=1.36D-02 DE=-6.81D-02 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.297005261732     Delta-E=       -0.000982890959 Rises=F Damp=F
 DIIS: error= 3.88D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.297005261732     IErMin= 3 ErrMin= 3.88D-04
 ErrMax= 3.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-06 BMatP= 2.78D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03
 Coeff-Com: -0.176D-01 0.154D+00 0.864D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.175D-01 0.153D+00 0.864D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.55D-04 MaxDP=2.41D-03 DE=-9.83D-04 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.297006074784     Delta-E=       -0.000000813052 Rises=F Damp=F
 DIIS: error= 5.23D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.297006074784     IErMin= 3 ErrMin= 3.88D-04
 ErrMax= 5.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 9.73D-06
 IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01
 Coeff-Com: -0.450D-02 0.247D-01 0.527D+00 0.452D+00
 Coeff-En:   0.000D+00 0.000D+00 0.488D+00 0.512D+00
 Coeff:     -0.137D-02 0.753D-02 0.500D+00 0.494D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=9.43D-05 MaxDP=1.62D-03 DE=-8.13D-07 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.297022114863     Delta-E=       -0.000016040079 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.297022114863     IErMin= 5 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-07 BMatP= 9.73D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com:  0.199D-03-0.770D-02 0.938D-01 0.208D+00 0.706D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.199D-03-0.769D-02 0.937D-01 0.207D+00 0.706D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=2.21D-05 MaxDP=3.26D-04 DE=-1.60D-05 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.297022719170     Delta-E=       -0.000000604307 Rises=F Damp=F
 DIIS: error= 6.39D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.297022719170     IErMin= 6 ErrMin= 6.39D-05
 ErrMax= 6.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 5.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.748D-03-0.835D-02-0.104D-01 0.752D-01 0.465D+00 0.478D+00
 Coeff:      0.748D-03-0.835D-02-0.104D-01 0.752D-01 0.465D+00 0.478D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=8.77D-06 MaxDP=2.29D-04 DE=-6.04D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.297022902948     Delta-E=       -0.000000183778 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.297022902948     IErMin= 7 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 1.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-03-0.400D-02-0.128D-01 0.247D-01 0.196D+00 0.261D+00
 Coeff-Com:  0.534D+00
 Coeff:      0.394D-03-0.400D-02-0.128D-01 0.247D-01 0.196D+00 0.261D+00
 Coeff:      0.534D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=4.33D-05 DE=-1.84D-07 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.297022911599     Delta-E=       -0.000000008651 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.297022911599     IErMin= 8 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-10 BMatP= 6.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-03-0.135D-02-0.517D-02 0.698D-02 0.621D-01 0.936D-01
 Coeff-Com:  0.253D+00 0.591D+00
 Coeff:      0.137D-03-0.135D-02-0.517D-02 0.698D-02 0.621D-01 0.936D-01
 Coeff:      0.253D+00 0.591D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=4.59D-07 MaxDP=9.28D-06 DE=-8.65D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.297022911976     Delta-E=       -0.000000000377 Rises=F Damp=F
 DIIS: error= 4.84D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.297022911976     IErMin= 9 ErrMin= 4.84D-07
 ErrMax= 4.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 3.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.258D-04-0.240D-03-0.111D-02 0.836D-03 0.934D-02 0.179D-01
 Coeff-Com:  0.628D-01 0.268D+00 0.643D+00
 Coeff:      0.258D-04-0.240D-03-0.111D-02 0.836D-03 0.934D-02 0.179D-01
 Coeff:      0.628D-01 0.268D+00 0.643D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=2.56D-06 DE=-3.77D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.297022912004     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 1.90D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -382.297022912004     IErMin=10 ErrMin= 1.90D-07
 ErrMax= 1.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 2.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.593D-05-0.519D-04-0.278D-03 0.751D-04 0.144D-02 0.423D-02
 Coeff-Com:  0.186D-01 0.110D+00 0.359D+00 0.507D+00
 Coeff:      0.593D-05-0.519D-04-0.278D-03 0.751D-04 0.144D-02 0.423D-02
 Coeff:      0.186D-01 0.110D+00 0.359D+00 0.507D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=4.96D-08 MaxDP=1.41D-06 DE=-2.80D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.297022912010     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 8.31D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -382.297022912010     IErMin=11 ErrMin= 8.31D-08
 ErrMax= 8.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-13 BMatP= 3.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.543D-06 0.706D-05 0.133D-04-0.873D-04-0.646D-03-0.324D-03
 Coeff-Com:  0.775D-03 0.199D-01 0.965D-01 0.284D+00 0.600D+00
 Coeff:     -0.543D-06 0.706D-05 0.133D-04-0.873D-04-0.646D-03-0.324D-03
 Coeff:      0.775D-03 0.199D-01 0.965D-01 0.284D+00 0.600D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=4.44D-07 DE=-6.59D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.297022912013     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 1.59D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -382.297022912013     IErMin=12 ErrMin= 1.59D-08
 ErrMax= 1.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 3.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.580D-06 0.586D-05 0.255D-04-0.317D-04-0.314D-03-0.395D-03
 Coeff-Com: -0.125D-02-0.168D-02 0.545D-02 0.666D-01 0.236D+00 0.696D+00
 Coeff:     -0.580D-06 0.586D-05 0.255D-04-0.317D-04-0.314D-03-0.395D-03
 Coeff:     -0.125D-02-0.168D-02 0.545D-02 0.666D-01 0.236D+00 0.696D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=4.12D-09 MaxDP=8.45D-08 DE=-2.73D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.297022912     A.U. after   12 cycles
            NFock= 12  Conv=0.41D-08     -V/T= 2.0172
 KE= 3.758489334367D+02 PE=-1.776459102282D+03 EE= 5.724274101255D+02
 Leave Link  502 at Wed Apr  4 10:33:42 2018, MaxMem=    52428800 cpu:              34.2 elap:               8.6
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:33:42 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:33:42 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:33:44 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-3.31422430D-02-3.78255355D-02-3.86000482D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000005165   -0.000687886   -0.000141579
      2        6          -0.000778459    0.000438350   -0.000008834
      3        6          -0.002342410    0.000953384    0.003077589
      4        6           0.010952442    0.000802564   -0.014885327
      5        6          -0.000910252   -0.000306438    0.006492524
      6        1           0.000166918    0.000298566   -0.000050784
      7        1           0.000015963    0.000036775    0.000651470
      8        1          -0.000014166   -0.000163918    0.000640790
      9        6          -0.024106822   -0.000283842   -0.000040051
     10        6           0.003304687   -0.003310253    0.000021867
     11        1           0.001253508    0.000896838    0.002270009
     12        1           0.010159697    0.000182712    0.001471554
     13        1           0.001291539    0.000074735    0.000231570
     14        6          -0.000023216   -0.000087333    0.000012621
     15        1          -0.000130676    0.000029875   -0.000042919
     16        6           0.000026757    0.000189816    0.000080202
     17        1           0.000114391   -0.000005038    0.000082344
     18        1           0.000007621    0.000027574   -0.000021722
     19        6           0.000997506    0.000779201    0.000427196
     20        1           0.000020139    0.000134319   -0.000268521
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.024106822 RMS     0.004326532
 Leave Link  716 at Wed Apr  4 10:33:44 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007478622 RMS     0.001620621
 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 = .14561D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00725   0.01017   0.01581   0.01840   0.01887
     Eigenvalues ---    0.01910   0.01932   0.01962   0.01985   0.02099
     Eigenvalues ---    0.02195   0.02556   0.02850   0.03177   0.03945
     Eigenvalues ---    0.04337   0.13607   0.14201   0.15555   0.15952
     Eigenvalues ---    0.15995   0.16000   0.16002   0.16008   0.16066
     Eigenvalues ---    0.16146   0.17117   0.17836   0.22001   0.22172
     Eigenvalues ---    0.22884   0.23979   0.24987   0.32526   0.33222
     Eigenvalues ---    0.33639   0.33735   0.33830   0.33865   0.33953
     Eigenvalues ---    0.34102   0.34122   0.34143   0.34170   0.34851
     Eigenvalues ---    0.39097   0.39675   0.41949   0.43235   0.43867
     Eigenvalues ---    0.46072   0.56385   0.605671000.000001000.00000
     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=-7.44518351D-03 EMin= 7.24872623D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.07069957 RMS(Int)=  0.01981683
 Iteration  2 RMS(Cart)=  0.03008243 RMS(Int)=  0.00216381
 Iteration  3 RMS(Cart)=  0.00111798 RMS(Int)=  0.00192325
 Iteration  4 RMS(Cart)=  0.00000255 RMS(Int)=  0.00192325
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00192325
 Iteration  1 RMS(Cart)=  0.00018849 RMS(Int)=  0.00010612
 Iteration  2 RMS(Cart)=  0.00010365 RMS(Int)=  0.00011853
 Iteration  3 RMS(Cart)=  0.00005699 RMS(Int)=  0.00013401
 Iteration  4 RMS(Cart)=  0.00003134 RMS(Int)=  0.00014431
 Iteration  5 RMS(Cart)=  0.00001723 RMS(Int)=  0.00015039
 Iteration  6 RMS(Cart)=  0.00000947 RMS(Int)=  0.00015385
 Iteration  7 RMS(Cart)=  0.00000521 RMS(Int)=  0.00015578
 Iteration  8 RMS(Cart)=  0.00000286 RMS(Int)=  0.00015685
 Iteration  9 RMS(Cart)=  0.00000157 RMS(Int)=  0.00015744
 Iteration 10 RMS(Cart)=  0.00000087 RMS(Int)=  0.00015777
 ITry= 1 IFail=0 DXMaxC= 5.44D-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        2.68282   0.00117   0.00000   0.00219   0.00186   2.68467
    R2        2.83287  -0.00016   0.00000  -0.00046  -0.00046   2.83241
    R3        2.68238   0.00114   0.00000   0.00389   0.00355   2.68593
    R4        2.65416  -0.00045   0.00000   0.00114   0.00116   2.65531
    R5        2.07491  -0.00028   0.00000  -0.00089  -0.00089   2.07402
    R6        2.68281  -0.00089   0.00000  -0.00464  -0.00430   2.67851
    R7        2.07646  -0.00016   0.00000  -0.00088  -0.00088   2.07557
    R8        2.67905   0.00031   0.00000   0.00282   0.00315   2.68219
    R9        2.87554  -0.00159   0.00000  -0.00324  -0.00324   2.87230
   R10        2.07593   0.00007   0.00000  -0.00053  -0.00053   2.07541
   R11        2.65595  -0.00061   0.00000  -0.00157  -0.00158   2.65437
   R12        2.53794  -0.00429   0.00000  -0.00897  -0.00897   2.52897
   R13        2.08568  -0.00046   0.00000  -0.00168  -0.00168   2.08400
   R14        2.07908  -0.00238   0.00000  -0.00773  -0.00773   2.07135
   R15        2.07359  -0.00020   0.00000  -0.00001  -0.00001   2.07357
   R16        2.07990  -0.00014   0.00000  -0.00045  -0.00045   2.07945
   R17        2.53979  -0.00029   0.00000  -0.00032  -0.00032   2.53947
   R18        2.07145  -0.00013   0.00000  -0.00045  -0.00045   2.07100
   R19        2.07161  -0.00002   0.00000  -0.00007  -0.00007   2.07154
   R20        2.07639  -0.00009   0.00000  -0.00015  -0.00015   2.07624
    A1        2.14708  -0.00020   0.00000  -0.00075  -0.00054   2.14655
    A2        2.05537   0.00038   0.00000   0.00293   0.00241   2.05778
    A3        2.08062  -0.00018   0.00000  -0.00197  -0.00176   2.07886
    A4        2.11103  -0.00006   0.00000   0.00012   0.00000   2.11104
    A5        2.08991   0.00020   0.00000   0.00038   0.00043   2.09033
    A6        2.08218  -0.00014   0.00000  -0.00042  -0.00038   2.08181
    A7        2.11542  -0.00093   0.00000  -0.00447  -0.00388   2.11154
    A8        2.08600   0.00066   0.00000   0.00465   0.00435   2.09035
    A9        2.08173   0.00027   0.00000  -0.00015  -0.00045   2.08128
   A10        2.05510   0.00192   0.00000   0.01159   0.00896   2.06406
   A11        2.10696  -0.00191   0.00000   0.01085   0.00681   2.11377
   A12        2.10883   0.00054   0.00000   0.00053  -0.00353   2.10531
   A13        2.08377   0.00054   0.00000   0.00352   0.00323   2.08700
   A14        2.11114  -0.00073   0.00000  -0.00421  -0.00367   2.10748
   A15        2.08824   0.00019   0.00000   0.00075   0.00047   2.08871
   A16        2.15486   0.00015   0.00000   0.02494   0.01533   2.17019
   A17        2.03531  -0.00106   0.00000   0.00020  -0.00945   2.02587
   A18        2.05940   0.00278   0.00000   0.03707   0.02751   2.08691
   A19        2.13350  -0.00031   0.00000  -0.00318  -0.00319   2.13032
   A20        2.12276  -0.00016   0.00000   0.00068   0.00068   2.12344
   A21        2.02692   0.00047   0.00000   0.00250   0.00249   2.02941
   A22        1.99657   0.00006   0.00000   0.00025   0.00025   1.99682
   A23        2.21019  -0.00010   0.00000  -0.00015  -0.00015   2.21004
   A24        2.07642   0.00004   0.00000  -0.00010  -0.00010   2.07632
   A25        2.14108  -0.00004   0.00000   0.00001   0.00001   2.14109
   A26        2.11566   0.00001   0.00000  -0.00013  -0.00013   2.11553
   A27        2.02645   0.00003   0.00000   0.00012   0.00012   2.02656
   A28        2.11547  -0.00045   0.00000  -0.00088  -0.00104   2.11443
   A29        2.07928   0.00031   0.00000   0.00001   0.00007   2.07935
   A30        2.08837   0.00015   0.00000   0.00096   0.00103   2.08940
    D1       -3.13977  -0.00002   0.00000   0.00217   0.00215  -3.13762
    D2       -0.01016   0.00019   0.00000   0.00982   0.00985  -0.00032
    D3       -0.01461   0.00042   0.00000   0.01755   0.01751   0.00290
    D4        3.11500   0.00062   0.00000   0.02519   0.02521   3.14020
    D5        3.13345   0.00017   0.00000   0.00646   0.00643   3.13988
    D6       -0.00812   0.00015   0.00000   0.00409   0.00406  -0.00406
    D7        0.00852  -0.00027   0.00000  -0.00918  -0.00914  -0.00063
    D8       -3.13305  -0.00029   0.00000  -0.01154  -0.01151   3.13862
    D9        0.01455  -0.00033   0.00000  -0.01250  -0.01249   0.00207
   D10       -3.11496  -0.00056   0.00000  -0.02197  -0.02185  -3.13681
   D11        3.14036   0.00009   0.00000   0.00228   0.00227  -3.14056
   D12        0.01085  -0.00015   0.00000  -0.00719  -0.00710   0.00375
   D13       -0.03300   0.00075   0.00000   0.02354   0.02356  -0.00944
   D14        3.11726   0.00072   0.00000   0.01985   0.01997   3.13723
   D15        3.12052   0.00055   0.00000   0.01592   0.01589   3.13642
   D16       -0.01240   0.00051   0.00000   0.01223   0.01230  -0.00010
   D17        0.07866  -0.00186   0.00000  -0.06756  -0.06796   0.01070
   D18        3.05383   0.00192   0.00000   0.08682   0.08763   3.14145
   D19       -3.07158  -0.00182   0.00000  -0.06385  -0.06436  -3.13594
   D20       -0.09641   0.00196   0.00000   0.09052   0.09122  -0.00519
   D21        3.07165   0.00173   0.00000   0.06462   0.06492   3.13657
   D22       -0.07856   0.00194   0.00000   0.07247   0.07283  -0.00573
   D23        0.09667  -0.00181   0.00000  -0.09096  -0.09091   0.00576
   D24       -3.05354  -0.00161   0.00000  -0.08311  -0.08300  -3.13653
   D25       -1.04720  -0.00466   0.00000   0.00000   0.00001  -1.04719
   D26        1.81265   0.00346   0.00000   0.26056   0.25882   2.07146
   D27        1.92282  -0.00063   0.00000   0.16024   0.16048   2.08330
   D28       -1.50051   0.00748   0.00000   0.42080   0.41929  -1.08123
   D29        0.03313  -0.00094   0.00000  -0.03390  -0.03371  -0.00058
   D30       -3.12061  -0.00071   0.00000  -0.02438  -0.02430   3.13828
   D31       -3.11709  -0.00074   0.00000  -0.02601  -0.02578   3.14031
   D32        0.01235  -0.00050   0.00000  -0.01650  -0.01637  -0.00402
   D33       -0.14275   0.00266   0.00000   0.13022   0.13189  -0.01085
   D34        2.99858   0.00493   0.00000   0.13705   0.13872   3.13731
   D35       -2.99897  -0.00497   0.00000  -0.12812  -0.12979  -3.12876
   D36        0.14236  -0.00270   0.00000  -0.12129  -0.12296   0.01940
   D37       -0.00002  -0.00003   0.00000   0.00130   0.00130   0.00128
   D38        3.14156  -0.00001   0.00000   0.00370   0.00370  -3.13792
   D39       -3.14159  -0.00005   0.00000  -0.00116  -0.00116   3.14044
   D40       -0.00001  -0.00003   0.00000   0.00124   0.00124   0.00123
         Item               Value     Threshold  Converged?
 Maximum Force            0.007941     0.000450     NO 
 RMS     Force            0.001456     0.000300     NO 
 Maximum Displacement     0.544386     0.001800     NO 
 RMS     Displacement     0.095358     0.001200     NO 
 Predicted change in Energy=-5.231469D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:33:44 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.329923   -1.406302    0.126580
      2          6           0       -0.899842   -0.796318   -0.239336
      3          6           0       -1.066518    0.596793   -0.162802
      4          6           0       -0.016732    1.433330    0.292387
      5          6           0        1.214387    0.828551    0.657294
      6          1           0       -1.733019   -1.418056   -0.591207
      7          1           0       -2.024360    1.048244   -0.454507
      8          1           0        2.043932    1.456848    1.008389
      9          6           0       -0.193806    2.940612    0.376163
     10          6           0       -0.478954    3.726517   -0.668832
     11          1           0       -0.597233    3.326501   -1.682468
     12          1           0       -0.095740    3.385089    1.380654
     13          1           0       -0.601407    4.811233   -0.557304
     14          6           0        0.559155   -2.885928    0.058015
     15          1           0        1.563891   -3.205516    0.373051
     16          6           0       -0.325581   -3.816788   -0.337739
     17          1           0       -1.342006   -3.566822   -0.662467
     18          1           0       -0.063164   -4.881056   -0.349980
     19          6           0        1.382868   -0.563515    0.575137
     20          1           0        2.344204   -1.013417    0.858973
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420668   0.000000
     3  C    2.458898   1.405132   0.000000
     4  C    2.865515   2.456408   1.417407   0.000000
     5  C    2.461403   2.813202   2.434912   1.419355   0.000000
     6  H    2.184282   1.097523   2.165034   3.443368   3.910653
     7  H    3.450378   2.171002   1.098345   2.176400   3.431305
     8  H    3.451527   3.911442   3.433115   2.181638   1.098257
     9  C    4.385458   3.852527   2.558436   1.519958   2.553986
    10  C    5.256691   4.562636   3.224356   2.529091   3.608909
    11  H    5.150893   4.378566   3.159259   2.796628   3.872493
    12  H    4.971048   4.555777   3.331555   2.236052   2.962359
    13  H    6.323988   5.624482   4.258341   3.531862   4.542479
    14  C    1.498846   2.565844   3.849794   4.363779   3.819138
    15  H    2.195585   3.499890   4.654432   4.901405   4.059143
    16  C    2.540811   3.076150   4.478760   5.296809   4.994074
    17  H    2.843552   2.837295   4.202529   5.260192   5.253210
    18  H    3.529241   4.171014   5.572126   6.347147   5.936864
    19  C    1.421332   2.434816   2.808979   2.454836   1.404630
    20  H    2.179010   3.431799   3.907662   3.446971   2.170255
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487208   0.000000
     8  H    5.008906   4.342583   0.000000
     9  C    4.722602   2.760797   2.758393   0.000000
    10  C    5.295785   3.099575   3.785422   1.338272   0.000000
    11  H    4.999168   2.955509   4.208570   2.132985   1.096111
    12  H    5.444182   3.542349   2.904288   1.102805   2.112775
    13  H    6.331330   4.024357   4.549847   2.129959   1.097288
    14  C    2.798249   4.734441   4.686948   5.883598   6.732786
    15  H    3.872263   5.626266   4.729877   6.392526   7.301494
    16  C    2.792677   5.154418   5.936151   6.796284   7.552126
    17  H    2.185215   4.669870   6.284393   6.689081   7.344229
    18  H    3.852139   6.246104   6.815721   7.856389   8.623507
    19  C    3.435019   3.907319   2.169466   3.847648   4.839238
    20  H    4.346321   5.006000   2.492930   4.723234   5.724630
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.104455   0.000000
    13  H    1.862911   2.458713   0.000000
    14  C    6.554448   6.442353   7.808445   0.000000
    15  H    7.180728   6.870641   8.355976   1.100400   0.000000
    16  C    7.273835   7.407613   8.635221   1.343830   2.109261
    17  H    7.008066   7.352318   8.411383   2.144090   3.105974
    18  H    8.332152   8.445431   9.709437   2.129385   2.444897
    19  C    4.914245   4.292623   5.840179   2.517840   2.655894
    20  H    5.826308   5.056909   6.678998   2.708178   2.377037
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095924   0.000000
    18  H    1.096211   1.860187   0.000000
    19  C    3.786281   4.239865   4.646290   0.000000
    20  H    4.052007   4.735271   4.713345   1.098699   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.39D-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        1.425672    0.221094   -0.013956
      2          6           0        0.741670   -1.012847    0.152861
      3          6           0       -0.659161   -1.054687    0.254434
      4          6           0       -1.430136    0.133667    0.204880
      5          6           0       -0.751245    1.368698    0.036439
      6          1           0        1.311441   -1.949722    0.199574
      7          1           0       -1.168299   -2.019903    0.378925
      8          1           0       -1.327785    2.302319   -0.009634
      9          6           0       -2.945572    0.091760    0.314291
     10          6           0       -3.746098   -0.561992   -0.535849
     11          1           0       -3.352725   -1.116964   -1.395340
     12          1           0       -3.384552    0.627038    1.172750
     13          1           0       -4.836446   -0.566121   -0.412698
     14          6           0        2.916692    0.318164   -0.132172
     15          1           0        3.297071    1.342946   -0.258717
     16          6           0        3.791887   -0.700931   -0.095300
     17          1           0        3.480293   -1.744219    0.029234
     18          1           0        4.870303   -0.527187   -0.187562
     19          6           0        0.648662    1.409869   -0.071022
     20          1           0        1.156480    2.375031   -0.204161
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2000164           0.6923993           0.6093617
 Leave Link  202 at Wed Apr  4 10:33:44 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.5570937887 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=      5 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 Wed Apr  4 10:33:44 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:33:45 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:33:45 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.999934    0.011342   -0.001169    0.001296 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.200277273749    
 Leave Link  401 at Wed Apr  4 10:33:45 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.284491776309    
 DIIS: error= 8.10D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.284491776309     IErMin= 1 ErrMin= 8.10D-03
 ErrMax= 8.10D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-03 BMatP= 4.86D-03
 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.10D-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=3.55D-03 MaxDP=6.31D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.301674982537     Delta-E=       -0.017183206228 Rises=F Damp=F
 DIIS: error= 1.06D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.301674982537     IErMin= 2 ErrMin= 1.06D-03
 ErrMax= 1.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-05 BMatP= 4.86D-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:     -0.118D+00 0.112D+01
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=5.06D-04 MaxDP=8.63D-03 DE=-1.72D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.301964093560     Delta-E=       -0.000289111023 Rises=F Damp=F
 DIIS: error= 3.30D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.301964093560     IErMin= 3 ErrMin= 3.30D-04
 ErrMax= 3.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 7.02D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
 Coeff-Com: -0.349D-01 0.305D+00 0.730D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.348D-01 0.304D+00 0.731D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=8.23D-05 MaxDP=2.17D-03 DE=-2.89D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.301966441940     Delta-E=       -0.000002348380 Rises=F Damp=F
 DIIS: error= 2.93D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.301966441940     IErMin= 4 ErrMin= 2.93D-04
 ErrMax= 2.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 4.21D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03
 Coeff-Com: -0.192D-02 0.338D-02 0.452D+00 0.546D+00
 Coeff-En:   0.000D+00 0.000D+00 0.390D+00 0.610D+00
 Coeff:     -0.191D-02 0.337D-02 0.452D+00 0.546D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=4.00D-05 MaxDP=1.01D-03 DE=-2.35D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.301970228622     Delta-E=       -0.000003786681 Rises=F Damp=F
 DIIS: error= 2.89D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.301970228622     IErMin= 5 ErrMin= 2.89D-05
 ErrMax= 2.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 2.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-02-0.147D-01 0.143D+00 0.216D+00 0.655D+00
 Coeff:      0.106D-02-0.147D-01 0.143D+00 0.216D+00 0.655D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=8.06D-06 MaxDP=1.84D-04 DE=-3.79D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.301970462986     Delta-E=       -0.000000234364 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.301970462986     IErMin= 1 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.99D-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=8.06D-06 MaxDP=1.84D-04 DE=-2.34D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.301970408838     Delta-E=        0.000000054148 Rises=F Damp=F
 DIIS: error= 3.84D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.301970462986     IErMin= 1 ErrMin= 2.04D-05
 ErrMax= 3.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.641D+00 0.359D+00
 Coeff:      0.641D+00 0.359D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=5.13D-06 MaxDP=1.61D-04 DE= 5.41D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.301970488168     Delta-E=       -0.000000079330 Rises=F Damp=F
 DIIS: error= 2.29D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.301970488168     IErMin= 3 ErrMin= 2.29D-06
 ErrMax= 2.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-10 BMatP= 1.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D+00 0.201D+00 0.455D+00
 Coeff:      0.345D+00 0.201D+00 0.455D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=4.82D-07 MaxDP=8.78D-06 DE=-7.93D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.301970488682     Delta-E=       -0.000000000514 Rises=F Damp=F
 DIIS: error= 4.26D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.301970488682     IErMin= 4 ErrMin= 4.26D-07
 ErrMax= 4.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 4.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-01 0.264D-01 0.162D+00 0.769D+00
 Coeff:      0.423D-01 0.264D-01 0.162D+00 0.769D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=9.96D-08 MaxDP=2.19D-06 DE=-5.14D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.301970488693     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.301970488693     IErMin= 5 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 1.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.400D-02-0.119D-02 0.545D-01 0.412D+00 0.538D+00
 Coeff:     -0.400D-02-0.119D-02 0.545D-01 0.412D+00 0.538D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=4.15D-08 MaxDP=7.23D-07 DE=-1.07D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.301970488697     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 7.63D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.301970488697     IErMin= 6 ErrMin= 7.63D-08
 ErrMax= 7.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 2.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-02-0.364D-02 0.908D-02 0.117D+00 0.283D+00 0.602D+00
 Coeff:     -0.696D-02-0.364D-02 0.908D-02 0.117D+00 0.283D+00 0.602D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=2.88D-07 DE=-4.43D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.301970488702     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 2.50D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.301970488702     IErMin= 7 ErrMin= 2.50D-08
 ErrMax= 2.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-14 BMatP= 2.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.352D-02-0.194D-02-0.106D-02 0.179D-01 0.958D-01 0.330D+00
 Coeff-Com:  0.563D+00
 Coeff:     -0.352D-02-0.194D-02-0.106D-02 0.179D-01 0.958D-01 0.330D+00
 Coeff:      0.563D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=4.80D-09 MaxDP=9.54D-08 DE=-4.32D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.301970489     A.U. after   12 cycles
            NFock= 12  Conv=0.48D-08     -V/T= 2.0172
 KE= 3.758460989747D+02 PE=-1.775783364683D+03 EE= 5.720782014304D+02
 Leave Link  502 at Wed Apr  4 10:33:52 2018, MaxMem=    52428800 cpu:              25.4 elap:               6.4
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:33:52 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:33:52 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:33:53 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-3.72196554D-02 7.04721837D-03 9.49845230D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000185578   -0.000010718   -0.000098252
      2        6           0.000356730    0.000537393   -0.000355804
      3        6           0.000017480   -0.000273408   -0.001173656
      4        6           0.001753883    0.002706329   -0.000916523
      5        6          -0.001461892    0.000009977    0.002358765
      6        1          -0.000094976   -0.000105522    0.000035547
      7        1          -0.000143033   -0.000053587    0.000081073
      8        1           0.000044179    0.000274893    0.000134462
      9        6          -0.001959286   -0.003481386    0.002006098
     10        6          -0.001260327    0.000750526   -0.000530012
     11        1           0.000107765   -0.000356025   -0.000622576
     12        1           0.003454556   -0.000302448   -0.000768777
     13        1          -0.000198668   -0.000426502    0.000074994
     14        6          -0.000178574    0.000095069    0.000206778
     15        1           0.000041240   -0.000005712   -0.000015105
     16        6          -0.000000716   -0.000102788    0.000107112
     17        1          -0.000034961    0.000026151   -0.000011531
     18        1           0.000027637    0.000010125   -0.000126283
     19        6          -0.000272377    0.000643352   -0.000366385
     20        1          -0.000013082    0.000064280   -0.000019924
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003481386 RMS     0.000980362
 Leave Link  716 at Wed Apr  4 10:33:53 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.003792050 RMS     0.000688869
 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 = .64847D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -4.95D-03 DEPred=-5.23D-03 R= 9.46D-01
 TightC=F SS=  1.41D+00  RLast= 6.28D-01 DXNew= 2.4000D+00 1.8834D+00
 Trust test= 9.46D-01 RLast= 6.28D-01 DXMaxT set to 1.88D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00725   0.01170   0.01577   0.01828   0.01880
     Eigenvalues ---    0.01887   0.01931   0.01960   0.01981   0.02097
     Eigenvalues ---    0.02175   0.02519   0.02850   0.03181   0.03948
     Eigenvalues ---    0.04314   0.13622   0.14301   0.15757   0.15950
     Eigenvalues ---    0.15997   0.16000   0.16002   0.16010   0.16068
     Eigenvalues ---    0.16148   0.17253   0.17813   0.22002   0.22189
     Eigenvalues ---    0.22923   0.24045   0.24991   0.32504   0.33104
     Eigenvalues ---    0.33639   0.33733   0.33830   0.33865   0.33954
     Eigenvalues ---    0.34102   0.34125   0.34143   0.34193   0.35021
     Eigenvalues ---    0.39148   0.39680   0.41980   0.43255   0.44005
     Eigenvalues ---    0.46080   0.56385   0.605961000.000001000.00000
     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=-2.04478193D-04 EMin= 7.24864572D-03
 Quartic linear search produced a step of  0.46134.
 Iteration  1 RMS(Cart)=  0.04420735 RMS(Int)=  0.00271340
 Iteration  2 RMS(Cart)=  0.00283365 RMS(Int)=  0.00134905
 Iteration  3 RMS(Cart)=  0.00001020 RMS(Int)=  0.00134901
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00134901
 Iteration  1 RMS(Cart)=  0.00016912 RMS(Int)=  0.00009655
 Iteration  2 RMS(Cart)=  0.00009319 RMS(Int)=  0.00010783
 Iteration  3 RMS(Cart)=  0.00005134 RMS(Int)=  0.00012194
 Iteration  4 RMS(Cart)=  0.00002829 RMS(Int)=  0.00013135
 Iteration  5 RMS(Cart)=  0.00001559 RMS(Int)=  0.00013692
 Iteration  6 RMS(Cart)=  0.00000859 RMS(Int)=  0.00014009
 Iteration  7 RMS(Cart)=  0.00000473 RMS(Int)=  0.00014187
 Iteration  8 RMS(Cart)=  0.00000261 RMS(Int)=  0.00014286
 Iteration  9 RMS(Cart)=  0.00000144 RMS(Int)=  0.00014340
 Iteration 10 RMS(Cart)=  0.00000079 RMS(Int)=  0.00014370
 ITry= 1 IFail=0 DXMaxC= 2.86D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+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  -0.00030   0.00086  -0.00200  -0.00136   2.68331
    R2        2.83241  -0.00005  -0.00021  -0.00010  -0.00032   2.83209
    R3        2.68593   0.00019   0.00164  -0.00035   0.00107   2.68699
    R4        2.65531  -0.00064   0.00053  -0.00151  -0.00097   2.65434
    R5        2.07402   0.00012  -0.00041   0.00088   0.00047   2.07449
    R6        2.67851   0.00032  -0.00198   0.00223   0.00047   2.67899
    R7        2.07557   0.00008  -0.00041   0.00053   0.00012   2.07569
    R8        2.68219  -0.00134   0.00145  -0.00432  -0.00265   2.67954
    R9        2.87230  -0.00379  -0.00149  -0.01383  -0.01532   2.85698
   R10        2.07541   0.00023  -0.00024   0.00079   0.00054   2.07595
   R11        2.65437  -0.00051  -0.00073  -0.00120  -0.00194   2.65243
   R12        2.52897   0.00111  -0.00414   0.00681   0.00267   2.53164
   R13        2.08400  -0.00052  -0.00077  -0.00176  -0.00253   2.08147
   R14        2.07135   0.00069  -0.00357   0.00577   0.00220   2.07355
   R15        2.07357  -0.00039  -0.00001  -0.00125  -0.00125   2.07232
   R16        2.07945   0.00004  -0.00021   0.00032   0.00012   2.07957
   R17        2.53947   0.00006  -0.00015   0.00037   0.00022   2.53969
   R18        2.07100   0.00004  -0.00021   0.00034   0.00013   2.07113
   R19        2.07154  -0.00000  -0.00003   0.00002  -0.00002   2.07152
   R20        2.07624  -0.00004  -0.00007  -0.00003  -0.00010   2.07614
    A1        2.14655  -0.00010  -0.00025  -0.00025  -0.00036   2.14618
    A2        2.05778   0.00000   0.00111  -0.00045   0.00029   2.05806
    A3        2.07886   0.00009  -0.00081   0.00071   0.00004   2.07890
    A4        2.11104  -0.00018   0.00000  -0.00071  -0.00083   2.11021
    A5        2.09033   0.00005   0.00020  -0.00038  -0.00016   2.09017
    A6        2.08181   0.00013  -0.00017   0.00112   0.00096   2.08277
    A7        2.11154  -0.00023  -0.00179   0.00026  -0.00118   2.11037
    A8        2.09035   0.00003   0.00201  -0.00149   0.00032   2.09067
    A9        2.08128   0.00020  -0.00021   0.00126   0.00086   2.08214
   A10        2.06406   0.00061   0.00413   0.00053   0.00266   2.06672
   A11        2.11377  -0.00032   0.00314   0.00290   0.00320   2.11696
   A12        2.10531  -0.00029  -0.00163  -0.00338  -0.00779   2.09752
   A13        2.08700   0.00001   0.00149  -0.00190  -0.00060   2.08640
   A14        2.10748  -0.00040  -0.00169  -0.00129  -0.00268   2.10480
   A15        2.08871   0.00039   0.00022   0.00320   0.00321   2.09192
   A16        2.17019  -0.00083   0.00707  -0.00514  -0.00480   2.16539
   A17        2.02587  -0.00020  -0.00436   0.00249  -0.00848   2.01738
   A18        2.08691   0.00104   0.01269   0.00286   0.00865   2.09556
   A19        2.13032  -0.00014  -0.00147  -0.00093  -0.00251   2.12781
   A20        2.12344  -0.00001   0.00031   0.00077   0.00098   2.12441
   A21        2.02941   0.00014   0.00115   0.00033   0.00137   2.03079
   A22        1.99682  -0.00001   0.00011  -0.00018  -0.00007   1.99675
   A23        2.21004   0.00002  -0.00007   0.00033   0.00026   2.21030
   A24        2.07632  -0.00001  -0.00005  -0.00014  -0.00019   2.07613
   A25        2.14109  -0.00003   0.00000  -0.00023  -0.00023   2.14086
   A26        2.11553   0.00003  -0.00006   0.00024   0.00017   2.11570
   A27        2.02656   0.00000   0.00005   0.00001   0.00005   2.02662
   A28        2.11443   0.00020  -0.00048   0.00176   0.00115   2.11559
   A29        2.07935  -0.00005   0.00003  -0.00079  -0.00072   2.07863
   A30        2.08940  -0.00015   0.00047  -0.00096  -0.00045   2.08894
    D1       -3.13762  -0.00009   0.00099  -0.00795  -0.00699   3.13858
    D2       -0.00032   0.00004   0.00454   0.00222   0.00680   0.00648
    D3        0.00290  -0.00003   0.00808  -0.00487   0.00318   0.00608
    D4        3.14020   0.00010   0.01163   0.00530   0.01696  -3.12602
    D5        3.13988  -0.00001   0.00297  -0.00350  -0.00055   3.13933
    D6       -0.00406   0.00006   0.00187   0.00291   0.00477   0.00072
    D7       -0.00063  -0.00008  -0.00422  -0.00662  -0.01083  -0.01145
    D8        3.13862  -0.00000  -0.00531  -0.00020  -0.00551   3.13312
    D9        0.00207   0.00003  -0.00576   0.00275  -0.00304  -0.00097
   D10       -3.13681  -0.00005  -0.01008  -0.00278  -0.01280   3.13357
   D11       -3.14056   0.00009   0.00105   0.00570   0.00672  -3.13383
   D12        0.00375   0.00001  -0.00328   0.00018  -0.00304   0.00071
   D13       -0.00944   0.00018   0.01087   0.01044   0.02138   0.01193
   D14        3.13723   0.00009   0.00921   0.00142   0.01078  -3.13518
   D15        3.13642   0.00005   0.00733   0.00033   0.00766  -3.13911
   D16       -0.00010  -0.00004   0.00568  -0.00870  -0.00295  -0.00304
   D17        0.01070  -0.00031  -0.03135  -0.01338  -0.04508  -0.03437
   D18        3.14145  -0.00003   0.04043  -0.00789   0.03325  -3.10848
   D19       -3.13594  -0.00023  -0.02969  -0.00441  -0.03453   3.11272
   D20       -0.00519   0.00005   0.04208   0.00108   0.04380   0.03861
   D21        3.13657   0.00020   0.02995   0.00195   0.03209  -3.11453
   D22       -0.00573   0.00031   0.03360   0.01123   0.04508   0.03935
   D23        0.00576  -0.00008  -0.04194  -0.00355  -0.04541  -0.03965
   D24       -3.13653   0.00003  -0.03829   0.00573  -0.03242   3.11423
   D25       -1.04719   0.00154   0.00000   0.00000  -0.00000  -1.04719
   D26        2.07146   0.00243   0.11940   0.01097   0.12892   2.20039
   D27        2.08330   0.00183   0.07404   0.00565   0.07976   2.16306
   D28       -1.08123   0.00272   0.19344   0.01662   0.20869  -0.87254
   D29       -0.00058  -0.00017  -0.01555  -0.00612  -0.02158  -0.02217
   D30        3.13828  -0.00010  -0.01121  -0.00056  -0.01176   3.12652
   D31        3.14031  -0.00006  -0.01190   0.00317  -0.00855   3.13175
   D32       -0.00402   0.00002  -0.00755   0.00873   0.00127  -0.00275
   D33       -0.01085   0.00031   0.06085   0.01116   0.07307   0.06221
   D34        3.13731   0.00022   0.06400  -0.01928   0.04578  -3.10010
   D35       -3.12876  -0.00059  -0.05988  -0.00016  -0.06110   3.09333
   D36        0.01940  -0.00068  -0.05673  -0.03060  -0.08838  -0.06898
   D37        0.00128  -0.00004   0.00060  -0.00225  -0.00165  -0.00037
   D38       -3.13792  -0.00015   0.00171  -0.00931  -0.00760   3.13766
   D39        3.14044   0.00004  -0.00053   0.00442   0.00388  -3.13887
   D40        0.00123  -0.00008   0.00057  -0.00264  -0.00207  -0.00084
         Item               Value     Threshold  Converged?
 Maximum Force            0.003792     0.000450     NO 
 RMS     Force            0.000648     0.000300     NO 
 Maximum Displacement     0.285728     0.001800     NO 
 RMS     Displacement     0.044916     0.001200     NO 
 Predicted change in Energy=-6.631727D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:33:54 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.329788   -1.404702    0.122260
      2          6           0       -0.893806   -0.796252   -0.263563
      3          6           0       -1.060588    0.596652   -0.193187
      4          6           0       -0.007176    1.434796    0.251324
      5          6           0        1.207262    0.830594    0.664450
      6          1           0       -1.726104   -1.420530   -0.613793
      7          1           0       -2.017081    1.047394   -0.490600
      8          1           0        2.026625    1.460718    1.036455
      9          6           0       -0.190950    2.930674    0.370749
     10          6           0       -0.509279    3.731899   -0.654659
     11          1           0       -0.716317    3.336623   -1.657109
     12          1           0        0.055460    3.363297    1.353269
     13          1           0       -0.595704    4.818241   -0.532275
     14          6           0        0.556641   -2.885170    0.069456
     15          1           0        1.557132   -3.203897    0.398769
     16          6           0       -0.323410   -3.817584   -0.333418
     17          1           0       -1.334296   -3.568165   -0.675615
     18          1           0       -0.060816   -4.881853   -0.339356
     19          6           0        1.375130   -0.560839    0.588034
     20          1           0        2.327489   -1.011898    0.898811
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.419948   0.000000
     3  C    2.457248   1.404617   0.000000
     4  C    2.862333   2.455361   1.417658   0.000000
     5  C    2.461803   2.814662   2.435860   1.417954   0.000000
     6  H    2.183739   1.097773   2.165374   3.443259   3.912301
     7  H    3.449081   2.170788   1.098409   2.177212   3.431841
     8  H    3.453351   3.913167   3.433586   2.180240   1.098544
     9  C    4.373602   3.845301   2.553812   1.511849   2.539999
    10  C    5.262348   4.561246   3.216625   2.519840   3.619964
    11  H    5.171137   4.365104   3.125546   2.786027   3.920457
    12  H    4.931982   4.562575   3.360270   2.222008   2.866305
    13  H    6.325343   5.628819   4.260624   3.522512   4.536978
    14  C    1.498678   2.564815   3.848051   4.360398   3.818930
    15  H    2.195435   3.498933   4.652638   4.897578   4.058338
    16  C    2.540928   3.075497   4.477564   5.294283   4.994422
    17  H    2.843651   2.836780   4.201589   5.258335   5.253986
    18  H    3.529340   4.170342   5.570899   6.344433   5.936977
    19  C    1.421897   2.434894   2.807635   2.450857   1.403604
    20  H    2.179022   3.431379   3.906272   3.443285   2.169011
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.488070   0.000000
     8  H    5.010776   4.342153   0.000000
     9  C    4.717945   2.761054   2.742549   0.000000
    10  C    5.294324   3.083335   3.801176   1.339685   0.000000
    11  H    4.973800   2.879810   4.277621   2.133780   1.097276
    12  H    5.470677   3.613680   2.757837   1.101465   2.118153
    13  H    6.340877   4.030055   4.539878   2.131241   1.096625
    14  C    2.796949   4.733156   4.688569   5.871432   6.741374
    15  H    3.871087   5.624895   4.731352   6.378835   7.313346
    16  C    2.791421   5.153760   5.937987   6.786191   7.558601
    17  H    2.183957   4.669455   6.286226   6.681095   7.346566
    18  H    3.850877   6.245463   6.817512   7.845812   8.631179
    19  C    3.435274   3.906016   2.170764   3.832817   4.850039
    20  H    4.345868   5.004641   2.494653   4.708000   5.741440
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.107849   0.000000
    13  H    1.864133   2.469039   0.000000
    14  C    6.581198   6.398648   7.812331   0.000000
    15  H    7.223130   6.803978   8.358005   1.100461   0.000000
    16  C    7.286235   7.386035   8.642405   1.343947   2.109300
    17  H    7.001523   7.354791   8.420087   2.144122   3.106018
    18  H    8.349222   8.417897   9.716746   2.129583   2.445020
    19  C    4.960346   4.210220   5.837275   2.518206   2.656069
    20  H    5.891275   4.950856   6.677094   2.707929   2.376626
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095993   0.000000
    18  H    1.096201   1.860268   0.000000
    19  C    3.786885   4.240496   4.646844   0.000000
    20  H    4.051855   4.735186   4.713132   1.098647   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.10D-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        1.424736    0.219658   -0.019203
      2          6           0        0.740738   -1.013714    0.145700
      3          6           0       -0.659885   -1.054496    0.243391
      4          6           0       -1.430306    0.133007    0.165657
      5          6           0       -0.751121    1.370214    0.029205
      6          1           0        1.311583   -1.949388    0.206967
      7          1           0       -1.169733   -2.018224    0.376748
      8          1           0       -1.328612    2.304019   -0.007002
      9          6           0       -2.934766    0.104015    0.312102
     10          6           0       -3.754377   -0.581347   -0.496151
     11          1           0       -3.372863   -1.224295   -1.299319
     12          1           0       -3.351084    0.775852    1.079265
     13          1           0       -4.844001   -0.544644   -0.378007
     14          6           0        2.916519    0.317136   -0.124656
     15          1           0        3.297371    1.341725   -0.251879
     16          6           0        3.791899   -0.701720   -0.081806
     17          1           0        3.479565   -1.745159    0.040184
     18          1           0        4.870542   -0.528260   -0.171791
     19          6           0        0.648101    1.409438   -0.074440
     20          1           0        1.158007    2.375221   -0.193956
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2193305           0.6937436           0.6088430
 Leave Link  202 at Wed Apr  4 10:33:54 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.8629466398 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=      5 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 Wed Apr  4 10:33:54 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:33:54 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:33:54 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999986    0.005197   -0.000268    0.000203 Ang=   0.60 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.200760730828    
 Leave Link  401 at Wed Apr  4 10:33:54 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.298494407390    
 DIIS: error= 4.11D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.298494407390     IErMin= 1 ErrMin= 4.11D-03
 ErrMax= 4.11D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.10D-03
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.11D-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=1.72D-03 MaxDP=2.96D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302516021150     Delta-E=       -0.004021613760 Rises=F Damp=F
 DIIS: error= 5.33D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302516021150     IErMin= 2 ErrMin= 5.33D-04
 ErrMax= 5.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-05 BMatP= 1.10D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.33D-03
 Coeff-Com: -0.116D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.116D+00 0.112D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.71D-04 MaxDP=4.11D-03 DE=-4.02D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302572109030     Delta-E=       -0.000056087881 Rises=F Damp=F
 DIIS: error= 6.63D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302572109030     IErMin= 2 ErrMin= 5.33D-04
 ErrMax= 6.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 1.94D-05
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.63D-03
 Coeff-Com: -0.749D-01 0.668D+00 0.406D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.744D-01 0.664D+00 0.410D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.16D-05 MaxDP=2.01D-03 DE=-5.61D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302590089753     Delta-E=       -0.000017980723 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302590089753     IErMin= 4 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-07 BMatP= 1.47D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com: -0.846D-02 0.594D-01 0.184D+00 0.765D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.845D-02 0.593D-01 0.183D+00 0.766D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.08D-05 MaxDP=4.10D-04 DE=-1.80D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302590963647     Delta-E=       -0.000000873894 Rises=F Damp=F
 DIIS: error= 2.27D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302590963647     IErMin= 5 ErrMin= 2.27D-05
 ErrMax= 2.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-08 BMatP= 7.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.338D-05-0.756D-02 0.635D-01 0.357D+00 0.587D+00
 Coeff:     -0.338D-05-0.756D-02 0.635D-01 0.357D+00 0.587D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=6.75D-06 MaxDP=1.22D-04 DE=-8.74D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.302591121708     Delta-E=       -0.000000158060 Rises=F Damp=F
 DIIS: error= 9.26D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302591121708     IErMin= 1 ErrMin= 9.26D-06
 ErrMax= 9.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-09 BMatP= 6.80D-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=6.75D-06 MaxDP=1.22D-04 DE=-1.58D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302591107516     Delta-E=        0.000000014192 Rises=F Damp=F
 DIIS: error= 1.68D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302591121708     IErMin= 1 ErrMin= 9.26D-06
 ErrMax= 1.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 6.80D-09
 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=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.02D-06 MaxDP=5.59D-05 DE= 1.42D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302591130885     Delta-E=       -0.000000023369 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302591130885     IErMin= 3 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 6.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.321D+00 0.213D+00 0.466D+00
 Coeff:      0.321D+00 0.213D+00 0.466D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.44D-07 MaxDP=7.67D-06 DE=-2.34D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302591131119     Delta-E=       -0.000000000234 Rises=F Damp=F
 DIIS: error= 4.92D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302591131119     IErMin= 4 ErrMin= 4.92D-07
 ErrMax= 4.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.621D-01 0.446D-01 0.232D+00 0.661D+00
 Coeff:      0.621D-01 0.446D-01 0.232D+00 0.661D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.00D-07 MaxDP=2.43D-06 DE=-2.34D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302591131138     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302591131138     IErMin= 5 ErrMin= 1.72D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 1.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-02 0.268D-03 0.641D-01 0.323D+00 0.615D+00
 Coeff:     -0.160D-02 0.268D-03 0.641D-01 0.323D+00 0.615D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.77D-08 MaxDP=6.81D-07 DE=-1.89D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302591131137     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 5.60D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.302591131138     IErMin= 6 ErrMin= 5.60D-08
 ErrMax= 5.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-13 BMatP= 1.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.861D-02-0.536D-02 0.819D-02 0.106D+00 0.345D+00 0.554D+00
 Coeff:     -0.861D-02-0.536D-02 0.819D-02 0.106D+00 0.345D+00 0.554D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=2.14D-07 DE= 9.09D-13 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.302591131138     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 8.84D-09 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302591131138     IErMin= 7 ErrMin= 8.84D-09
 ErrMax= 8.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 2.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.310D-02-0.200D-02-0.147D-02 0.179D-01 0.870D-01 0.198D+00
 Coeff-Com:  0.704D+00
 Coeff:     -0.310D-02-0.200D-02-0.147D-02 0.179D-01 0.870D-01 0.198D+00
 Coeff:      0.704D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.77D-09 MaxDP=4.82D-08 DE=-1.25D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302591131     A.U. after   12 cycles
            NFock= 12  Conv=0.28D-08     -V/T= 2.0171
 KE= 3.758571947195D+02 PE=-1.776396982476D+03 EE= 5.723742499854D+02
 Leave Link  502 at Wed Apr  4 10:34:01 2018, MaxMem=    52428800 cpu:              25.6 elap:               6.5
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:34:01 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:34:01 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:34:03 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.13710305D-02 1.85942935D-02 6.51122319D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000465391   -0.000192889    0.000368045
      2        6          -0.000592462    0.000425882    0.000069682
      3        6           0.001170858   -0.000261636   -0.004246821
      4        6          -0.004137281   -0.000045006    0.006721086
      5        6           0.000210486   -0.000539802   -0.000249767
      6        1           0.000072524    0.000056898    0.000002598
      7        1           0.000023638    0.000037423    0.000008531
      8        1          -0.000065005   -0.000064008    0.000031405
      9        6           0.007554425    0.000071876   -0.003590338
     10        6          -0.004784895    0.000053838    0.000753747
     11        1           0.000033971    0.000044507    0.000283541
     12        1          -0.000294467    0.000586764    0.000038053
     13        1           0.000103844    0.000177112   -0.000066981
     14        6           0.000134139    0.000030603   -0.000283907
     15        1          -0.000045148   -0.000016108    0.000100777
     16        6           0.000079534    0.000060583   -0.000199631
     17        1          -0.000011883   -0.000014899    0.000072056
     18        1          -0.000045151   -0.000008768    0.000122687
     19        6           0.000114765   -0.000354220    0.000056121
     20        1           0.000012717   -0.000048150    0.000009117
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007554425 RMS     0.001719662
 Leave Link  716 at Wed Apr  4 10:34:03 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004325111 RMS     0.000714544
 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 = .21965D-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= -6.21D-04 DEPred=-6.63D-04 R= 9.36D-01
 TightC=F SS=  1.41D+00  RLast= 3.17D-01 DXNew= 3.1675D+00 9.5189D-01
 Trust test= 9.36D-01 RLast= 3.17D-01 DXMaxT set to 1.88D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00725   0.01227   0.01583   0.01830   0.01886
     Eigenvalues ---    0.01899   0.01932   0.01961   0.01982   0.02105
     Eigenvalues ---    0.02192   0.02521   0.02850   0.03186   0.03953
     Eigenvalues ---    0.04319   0.13676   0.14267   0.15781   0.15943
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16009   0.16068
     Eigenvalues ---    0.16148   0.17240   0.17867   0.22002   0.22197
     Eigenvalues ---    0.22954   0.24064   0.24990   0.32493   0.33088
     Eigenvalues ---    0.33639   0.33746   0.33830   0.33865   0.33954
     Eigenvalues ---    0.34102   0.34127   0.34146   0.34206   0.35079
     Eigenvalues ---    0.39136   0.39726   0.41972   0.43327   0.44280
     Eigenvalues ---    0.46090   0.56385   0.605861000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-2.39243913D-05.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -6.21D-04 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.2398053530D-02 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 1.14D-01 Info=           0 Equed=N FErr=  9.34D-16 BErr=  5.58D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.95753    0.04247
 Iteration  1 RMS(Cart)=  0.00362613 RMS(Int)=  0.00002049
 Iteration  2 RMS(Cart)=  0.00001268 RMS(Int)=  0.00001868
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001868
 Iteration  1 RMS(Cart)=  0.00000063 RMS(Int)=  0.00000036
 ITry= 1 IFail=0 DXMaxC= 1.36D-02 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68331   0.00056   0.00006   0.00100   0.00106   2.68437
    R2        2.83209  -0.00003   0.00001  -0.00014  -0.00012   2.83197
    R3        2.68699  -0.00022  -0.00005  -0.00051  -0.00055   2.68644
    R4        2.65434  -0.00018   0.00004  -0.00051  -0.00047   2.65387
    R5        2.07449  -0.00009  -0.00002  -0.00020  -0.00022   2.07427
    R6        2.67899   0.00047  -0.00002   0.00119   0.00117   2.68016
    R7        2.07569  -0.00001  -0.00001   0.00003   0.00002   2.07571
    R8        2.67954   0.00067   0.00011   0.00120   0.00131   2.68085
    R9        2.85698   0.00040   0.00065   0.00000   0.00065   2.85763
   R10        2.07595  -0.00007  -0.00002  -0.00008  -0.00011   2.07584
   R11        2.65243   0.00025   0.00008   0.00038   0.00046   2.65289
   R12        2.53164   0.00053  -0.00011   0.00069   0.00058   2.53222
   R13        2.08147   0.00020   0.00011   0.00065   0.00076   2.08223
   R14        2.07355  -0.00028  -0.00009  -0.00046  -0.00056   2.07299
   R15        2.07232   0.00016   0.00005   0.00030   0.00035   2.07267
   R16        2.07957  -0.00001  -0.00000  -0.00002  -0.00002   2.07955
   R17        2.53969  -0.00004  -0.00001  -0.00004  -0.00005   2.53964
   R18        2.07113  -0.00001  -0.00001  -0.00003  -0.00003   2.07109
   R19        2.07152  -0.00000   0.00000   0.00000   0.00000   2.07152
   R20        2.07614   0.00003   0.00000   0.00007   0.00007   2.07621
    A1        2.14618   0.00005   0.00002   0.00034   0.00036   2.14654
    A2        2.05806  -0.00000  -0.00001  -0.00035  -0.00036   2.05771
    A3        2.07890  -0.00004  -0.00000   0.00002   0.00001   2.07892
    A4        2.11021   0.00013   0.00004   0.00033   0.00037   2.11058
    A5        2.09017  -0.00006   0.00001  -0.00005  -0.00005   2.09012
    A6        2.08277  -0.00007  -0.00004  -0.00026  -0.00030   2.08246
    A7        2.11037   0.00014   0.00005   0.00094   0.00098   2.11135
    A8        2.09067  -0.00002  -0.00001  -0.00022  -0.00023   2.09044
    A9        2.08214  -0.00011  -0.00004  -0.00071  -0.00074   2.08140
   A10        2.06672  -0.00046  -0.00011  -0.00212  -0.00220   2.06452
   A11        2.11696  -0.00003  -0.00014  -0.00074  -0.00084   2.11613
   A12        2.09752   0.00058   0.00033   0.00270   0.00307   2.10059
   A13        2.08640  -0.00014   0.00003  -0.00055  -0.00053   2.08587
   A14        2.10480   0.00032   0.00011   0.00150   0.00161   2.10641
   A15        2.09192  -0.00018  -0.00014  -0.00093  -0.00106   2.09086
   A16        2.16539   0.00076   0.00020   0.00396   0.00425   2.16965
   A17        2.01738   0.00019   0.00036   0.00158   0.00203   2.01941
   A18        2.09556  -0.00073  -0.00037  -0.00537  -0.00564   2.08991
   A19        2.12781  -0.00012   0.00011  -0.00023  -0.00012   2.12768
   A20        2.12441   0.00012  -0.00004   0.00033   0.00029   2.12470
   A21        2.03079   0.00000  -0.00006  -0.00004  -0.00010   2.03069
   A22        1.99675   0.00002   0.00000   0.00011   0.00011   1.99686
   A23        2.21030  -0.00002  -0.00001  -0.00015  -0.00016   2.21014
   A24        2.07613   0.00000   0.00001   0.00004   0.00005   2.07618
   A25        2.14086   0.00001   0.00001   0.00002   0.00003   2.14089
   A26        2.11570  -0.00000  -0.00001   0.00002   0.00001   2.11572
   A27        2.02662  -0.00000  -0.00000  -0.00003  -0.00004   2.02658
   A28        2.11559  -0.00010  -0.00005  -0.00029  -0.00034   2.11525
   A29        2.07863   0.00002   0.00003   0.00003   0.00006   2.07869
   A30        2.08894   0.00009   0.00002   0.00027   0.00029   2.08923
    D1        3.13858   0.00011   0.00030   0.00417   0.00447  -3.14014
    D2        0.00648  -0.00006  -0.00029   0.00188   0.00159   0.00807
    D3        0.00608  -0.00007  -0.00013   0.00215   0.00201   0.00809
    D4       -3.12602  -0.00024  -0.00072  -0.00015  -0.00087  -3.12689
    D5        3.13933  -0.00001   0.00002   0.00514   0.00517  -3.13869
    D6        0.00072  -0.00011  -0.00020   0.00222   0.00202   0.00274
    D7       -0.01145   0.00017   0.00046   0.00719   0.00765  -0.00380
    D8        3.13312   0.00007   0.00023   0.00427   0.00450   3.13762
    D9       -0.00097   0.00009   0.00013  -0.00142  -0.00129  -0.00226
   D10        3.13357   0.00020   0.00054  -0.00081  -0.00027   3.13331
   D11       -3.13383  -0.00008  -0.00029  -0.00337  -0.00365  -3.13749
   D12        0.00071   0.00003   0.00013  -0.00276  -0.00263  -0.00192
   D13        0.01193  -0.00035  -0.00091  -0.00208  -0.00299   0.00894
   D14       -3.13518  -0.00022  -0.00046  -0.00041  -0.00087  -3.13605
   D15       -3.13911  -0.00019  -0.00033   0.00020  -0.00012  -3.13924
   D16       -0.00304  -0.00006   0.00013   0.00188   0.00200  -0.00105
   D17       -0.03437   0.00075   0.00191   0.00126   0.00317  -0.03120
   D18       -3.10848  -0.00078  -0.00141   0.00389   0.00247  -3.10600
   D19        3.11272   0.00063   0.00147  -0.00041   0.00106   3.11378
   D20        0.03861  -0.00090  -0.00186   0.00223   0.00036   0.03897
   D21       -3.11453  -0.00058  -0.00136   0.00157   0.00021  -3.11432
   D22        0.03935  -0.00073  -0.00191  -0.00051  -0.00242   0.03692
   D23       -0.03965   0.00091   0.00193  -0.00117   0.00075  -0.03890
   D24        3.11423   0.00076   0.00138  -0.00325  -0.00188   3.11235
   D25       -1.04719   0.00433   0.00000   0.00000  -0.00001  -1.04720
   D26        2.20039   0.00193  -0.00548  -0.00140  -0.00687   2.19351
   D27        2.16306   0.00281  -0.00339   0.00287  -0.00052   2.16255
   D28       -0.87254   0.00041  -0.00886   0.00147  -0.00738  -0.87992
   D29       -0.02217   0.00031   0.00092   0.00060   0.00151  -0.02065
   D30        3.12652   0.00020   0.00050  -0.00002   0.00049   3.12700
   D31        3.13175   0.00016   0.00036  -0.00149  -0.00113   3.13062
   D32       -0.00275   0.00005  -0.00005  -0.00211  -0.00216  -0.00491
   D33        0.06221  -0.00125  -0.00310  -0.00041  -0.00352   0.05869
   D34       -3.10010  -0.00116  -0.00194   0.00264   0.00069  -3.09941
   D35        3.09333   0.00130   0.00259   0.00148   0.00408   3.09741
   D36       -0.06898   0.00140   0.00375   0.00453   0.00829  -0.06069
   D37       -0.00037  -0.00001   0.00007   0.00026   0.00033  -0.00004
   D38        3.13766   0.00017   0.00032   0.00404   0.00437  -3.14116
   D39       -3.13887  -0.00011  -0.00016  -0.00278  -0.00295   3.14137
   D40       -0.00084   0.00007   0.00009   0.00100   0.00109   0.00025
         Item               Value     Threshold  Converged?
 Maximum Force            0.000941     0.000450     NO 
 RMS     Force            0.000220     0.000300     YES
 Maximum Displacement     0.013641     0.001800     NO 
 RMS     Displacement     0.003623     0.001200     NO 
 Predicted change in Energy=-1.181306D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:34:03 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.329846   -1.406528    0.124672
      2          6           0       -0.894186   -0.797056   -0.260208
      3          6           0       -1.059268    0.595968   -0.193216
      4          6           0       -0.005538    1.435318    0.250241
      5          6           0        1.209106    0.828945    0.661958
      6          1           0       -1.727103   -1.420783   -0.609579
      7          1           0       -2.015727    1.046806   -0.490632
      8          1           0        2.029304    1.458181    1.033458
      9          6           0       -0.191167    2.931433    0.368184
     10          6           0       -0.510943    3.735853   -0.654671
     11          1           0       -0.715592    3.343835   -1.658567
     12          1           0        0.048242    3.366638    1.351746
     13          1           0       -0.597151    4.822057   -0.529295
     14          6           0        0.556836   -2.886843    0.070073
     15          1           0        1.555641   -3.206416    0.403620
     16          6           0       -0.322593   -3.818514   -0.335780
     17          1           0       -1.332732   -3.568457   -0.679660
     18          1           0       -0.061512   -4.883167   -0.339066
     19          6           0        1.376036   -0.562992    0.588234
     20          1           0        2.328501   -1.014276    0.898490
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420508   0.000000
     3  C    2.457779   1.404370   0.000000
     4  C    2.864321   2.456369   1.418277   0.000000
     5  C    2.461526   2.813912   2.435389   1.418647   0.000000
     6  H    2.184118   1.097656   2.164867   3.443892   3.911446
     7  H    3.449515   2.170432   1.098419   2.177313   3.431541
     8  H    3.452623   3.912347   3.433281   2.180489   1.098488
     9  C    4.375918   3.845873   2.554049   1.512193   2.543133
    10  C    5.268622   4.566151   3.220633   2.523244   3.625217
    11  H    5.180621   4.374275   3.133073   2.791087   3.926063
    12  H    4.936407   4.563213   3.360074   2.224006   2.874596
    13  H    6.331055   5.633389   4.264544   3.525292   4.541651
    14  C    1.498613   2.565494   3.848517   4.362316   3.818752
    15  H    2.195446   3.499619   4.653180   4.899643   4.058443
    16  C    2.540743   3.075978   4.477797   5.295913   4.994042
    17  H    2.843423   2.837063   4.201648   5.259651   5.253382
    18  H    3.529198   4.170836   5.571149   6.346154   5.936728
    19  C    1.421603   2.434861   2.807945   2.452800   1.403847
    20  H    2.178825   3.431541   3.906621   3.445066   2.169437
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487258   0.000000
     8  H    5.009851   4.342160   0.000000
     9  C    4.717723   2.760145   2.746553   0.000000
    10  C    5.298299   3.085815   3.806628   1.339992   0.000000
    11  H    4.982481   2.886306   4.282189   2.133733   1.096981
    12  H    5.469740   3.610532   2.769137   1.101868   2.115352
    13  H    6.344785   4.033159   4.544901   2.131842   1.096809
    14  C    2.797791   4.733505   4.687805   5.873731   6.747259
    15  H    3.871882   5.625323   4.730700   6.381676   7.320235
    16  C    2.792262   5.153836   5.937150   6.787829   7.563440
    17  H    2.184707   4.669354   6.285313   6.682045   7.350436
    18  H    3.851685   6.245519   6.816747   7.847610   8.636498
    19  C    3.435119   3.906335   2.170282   3.836086   4.856497
    20  H    4.345969   5.005001   2.494150   4.711536   5.747911
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105792   0.000000
    13  H    1.863981   2.464364   0.000000
    14  C    6.590040   6.403701   7.817805   0.000000
    15  H    7.233043   6.810010   8.364283   1.100451   0.000000
    16  C    7.294071   7.389971   8.647098   1.343920   2.109298
    17  H    7.008488   7.357258   8.424038   2.144100   3.106005
    18  H    8.357779   8.422005   9.721855   2.129567   2.445048
    19  C    4.968533   4.217579   5.843037   2.517909   2.655943
    20  H    5.898998   4.959580   6.682873   2.707689   2.376486
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095976   0.000000
    18  H    1.096202   1.860233   0.000000
    19  C    3.786499   4.240024   4.646541   0.000000
    20  H    4.051601   4.734873   4.712963   1.098684   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.01D-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        1.426302    0.219920   -0.016818
      2          6           0        0.740821   -1.013223    0.148457
      3          6           0       -0.659817   -1.053470    0.242535
      4          6           0       -1.430991    0.134263    0.164498
      5          6           0       -0.749186    1.370750    0.027386
      6          1           0        1.310738   -1.949300    0.210112
      7          1           0       -1.170099   -2.017053    0.375369
      8          1           0       -1.325396    2.305274   -0.008974
      9          6           0       -2.935795    0.103447    0.310598
     10          6           0       -3.759054   -0.581144   -0.495106
     11          1           0       -3.380994   -1.222045   -1.301136
     12          1           0       -3.354772    0.769280    1.082115
     13          1           0       -4.848496   -0.542623   -0.374178
     14          6           0        2.917961    0.316261   -0.124106
     15          1           0        3.299917    1.341051   -0.246205
     16          6           0        3.792264   -0.703633   -0.084964
     17          1           0        3.478970   -1.747049    0.034592
     18          1           0        4.871249   -0.530755   -0.171944
     19          6           0        0.650481    1.409809   -0.073587
     20          1           0        1.160960    2.375330   -0.193108
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2196106           0.6929530           0.6082138
 Leave Link  202 at Wed Apr  4 10:34:03 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.7345204246 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=      5 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 Wed Apr  4 10:34:03 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:34:03 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:34:03 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000091   -0.000038    0.000176 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:34:03 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302581012486    
 DIIS: error= 2.28D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302581012486     IErMin= 1 ErrMin= 2.28D-04
 ErrMax= 2.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-06 BMatP= 6.78D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=1.54D-03              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302601935005     Delta-E=       -0.000020922519 Rises=F Damp=F
 DIIS: error= 3.89D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302601935005     IErMin= 2 ErrMin= 3.89D-05
 ErrMax= 3.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 6.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.945D-01 0.109D+01
 Coeff:     -0.945D-01 0.109D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=1.92D-04 DE=-2.09D-05 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302602136950     Delta-E=       -0.000000201945 Rises=F Damp=F
 DIIS: error= 5.14D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302602136950     IErMin= 2 ErrMin= 3.89D-05
 ErrMax= 5.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.620D-01 0.646D+00 0.416D+00
 Coeff:     -0.620D-01 0.646D+00 0.416D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=7.72D-06 MaxDP=1.42D-04 DE=-2.02D-07 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302602264929     Delta-E=       -0.000000127979 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302602264929     IErMin= 4 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 1.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-01 0.882D-01 0.183D+00 0.739D+00
 Coeff:     -0.100D-01 0.882D-01 0.183D+00 0.739D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=2.97D-05 DE=-1.28D-07 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302602269631     Delta-E=       -0.000000004702 Rises=F Damp=F
 DIIS: error= 5.01D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302602269631     IErMin= 5 ErrMin= 5.01D-06
 ErrMax= 5.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 4.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-02 0.427D-03 0.781D-01 0.453D+00 0.470D+00
 Coeff:     -0.109D-02 0.427D-03 0.781D-01 0.453D+00 0.470D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=7.79D-07 MaxDP=1.62D-05 DE=-4.70D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302602271102     Delta-E=       -0.000000001471 Rises=F Damp=F
 DIIS: error= 4.65D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302602271102     IErMin= 6 ErrMin= 4.65D-07
 ErrMax= 4.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 1.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.692D-03-0.867D-02 0.468D-02 0.566D-01 0.126D+00 0.820D+00
 Coeff:      0.692D-03-0.867D-02 0.468D-02 0.566D-01 0.126D+00 0.820D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.86D-06 DE=-1.47D-09 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302602271123     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.84D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302602271123     IErMin= 7 ErrMin= 1.84D-07
 ErrMax= 1.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 1.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.387D-03-0.414D-02-0.222D-02 0.871D-03 0.317D-01 0.388D+00
 Coeff-Com:  0.585D+00
 Coeff:      0.387D-03-0.414D-02-0.222D-02 0.871D-03 0.317D-01 0.388D+00
 Coeff:      0.585D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.97D-08 MaxDP=8.35D-07 DE=-2.03D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302602271125     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 8.62D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.302602271125     IErMin= 8 ErrMin= 8.62D-08
 ErrMax= 8.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-13 BMatP= 2.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-03-0.184D-02-0.147D-02-0.270D-02 0.101D-01 0.167D+00
 Coeff-Com:  0.325D+00 0.504D+00
 Coeff:      0.180D-03-0.184D-02-0.147D-02-0.270D-02 0.101D-01 0.167D+00
 Coeff:      0.325D+00 0.504D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=3.05D-07 DE=-2.39D-12 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302602271129     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.302602271129     IErMin= 9 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-15 BMatP= 2.99D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.816D-04-0.165D-03-0.913D-03-0.763D-03 0.560D-02
 Coeff-Com:  0.332D-01 0.170D+00 0.793D+00
 Coeff:      0.104D-04-0.816D-04-0.165D-03-0.913D-03-0.763D-03 0.560D-02
 Coeff:      0.332D-01 0.170D+00 0.793D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.07D-09 MaxDP=5.11D-08 DE=-4.09D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302602271     A.U. after    9 cycles
            NFock=  9  Conv=0.31D-08     -V/T= 2.0172
 KE= 3.758532245224D+02 PE=-1.776137315968D+03 EE= 5.722469687495D+02
 Leave Link  502 at Wed Apr  4 10:34:10 2018, MaxMem=    52428800 cpu:              25.7 elap:               6.5
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:34:10 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:34:10 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:34:12 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.01833658D-02 1.82588659D-02 7.99672606D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000127524   -0.000030212    0.000017192
      2        6          -0.000073750    0.000185828   -0.000091221
      3        6           0.001183311    0.000223536   -0.003863844
      4        6          -0.003972362   -0.000830766    0.006272089
      5        6          -0.000111669    0.000081373    0.000034312
      6        1          -0.000000039   -0.000020359    0.000007722
      7        1          -0.000003840    0.000005926   -0.000003585
      8        1           0.000011488    0.000015279   -0.000004938
      9        6           0.007258434    0.000930317   -0.003054086
     10        6          -0.004338830   -0.000549819    0.000728381
     11        1           0.000006206    0.000002177    0.000003470
     12        1           0.000022775    0.000032806   -0.000054687
     13        1          -0.000043409   -0.000041476    0.000045571
     14        6          -0.000053673    0.000009782    0.000069221
     15        1           0.000001614    0.000003016   -0.000006971
     16        6          -0.000007274   -0.000012964    0.000000265
     17        1           0.000004833    0.000003742   -0.000012022
     18        1           0.000005803    0.000001710   -0.000015655
     19        6          -0.000019071   -0.000042665   -0.000067821
     20        1           0.000001928    0.000032768   -0.000003391
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007258434 RMS     0.001606436
 Leave Link  716 at Wed Apr  4 10:34:12 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004245103 RMS     0.000668456
 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 = .40201D-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= -1.11D-05 DEPred=-1.18D-05 R= 9.43D-01
 TightC=F SS=  1.41D+00  RLast= 2.28D-02 DXNew= 3.1675D+00 6.8407D-02
 Trust test= 9.43D-01 RLast= 2.28D-02 DXMaxT set to 1.88D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00709   0.01217   0.01593   0.01830   0.01886
     Eigenvalues ---    0.01917   0.01932   0.01960   0.01982   0.02129
     Eigenvalues ---    0.02304   0.02556   0.02850   0.03226   0.04018
     Eigenvalues ---    0.04318   0.13360   0.14272   0.15228   0.15942
     Eigenvalues ---    0.16000   0.16002   0.16005   0.16010   0.16100
     Eigenvalues ---    0.16151   0.17228   0.18147   0.22002   0.22230
     Eigenvalues ---    0.22900   0.23993   0.25026   0.32521   0.33204
     Eigenvalues ---    0.33639   0.33788   0.33832   0.33867   0.33959
     Eigenvalues ---    0.34102   0.34127   0.34161   0.34200   0.35256
     Eigenvalues ---    0.38782   0.39970   0.41782   0.42935   0.44867
     Eigenvalues ---    0.46575   0.56388   0.601811000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-1.00672345D-06.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -1.11D-05 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.6198756275D-03 NUsed= 3 OKEnD=T EnDIS=F
 InvSVX:  RCond= 1.21D-04 Info=           0 Equed=N FErr=  1.45D-15 BErr=  3.49D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.93672    0.05923    0.00405
 Iteration  1 RMS(Cart)=  0.00128675 RMS(Int)=  0.00000189
 Iteration  2 RMS(Cart)=  0.00000095 RMS(Int)=  0.00000180
 Iteration  1 RMS(Cart)=  0.00000018 RMS(Int)=  0.00000010
 ITry= 1 IFail=0 DXMaxC= 5.58D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+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   0.00009  -0.00006   0.00030   0.00024   2.68461
    R2        2.83197  -0.00001   0.00001  -0.00005  -0.00004   2.83192
    R3        2.68644   0.00000   0.00003  -0.00007  -0.00004   2.68640
    R4        2.65387  -0.00014   0.00003  -0.00035  -0.00032   2.65356
    R5        2.07427   0.00001   0.00001   0.00000   0.00001   2.07428
    R6        2.68016   0.00012  -0.00008   0.00045   0.00037   2.68053
    R7        2.07571   0.00001  -0.00000   0.00002   0.00002   2.07573
    R8        2.68085  -0.00015  -0.00007  -0.00015  -0.00022   2.68063
    R9        2.85763  -0.00017   0.00002  -0.00042  -0.00039   2.85724
   R10        2.07584   0.00002   0.00000   0.00003   0.00004   2.07588
   R11        2.65289   0.00001  -0.00002   0.00007   0.00005   2.65293
   R12        2.53222   0.00010  -0.00005   0.00025   0.00020   2.53242
   R13        2.08223  -0.00003  -0.00004  -0.00002  -0.00006   2.08217
   R14        2.07299  -0.00001   0.00003  -0.00009  -0.00006   2.07293
   R15        2.07267  -0.00003  -0.00002  -0.00005  -0.00006   2.07260
   R16        2.07955  -0.00000   0.00000  -0.00001  -0.00001   2.07954
   R17        2.53964   0.00001   0.00000   0.00001   0.00001   2.53965
   R18        2.07109   0.00000   0.00000  -0.00000  -0.00000   2.07109
   R19        2.07152  -0.00000  -0.00000  -0.00000  -0.00000   2.07152
   R20        2.07621  -0.00001  -0.00000  -0.00003  -0.00003   2.07618
    A1        2.14654  -0.00005  -0.00002  -0.00012  -0.00015   2.14639
    A2        2.05771   0.00001   0.00002  -0.00003  -0.00001   2.05770
    A3        2.07892   0.00004  -0.00000   0.00015   0.00015   2.07907
    A4        2.11058  -0.00001  -0.00002  -0.00000  -0.00002   2.11056
    A5        2.09012  -0.00001   0.00000  -0.00010  -0.00010   2.09003
    A6        2.08246   0.00002   0.00002   0.00010   0.00011   2.08258
    A7        2.11135  -0.00004  -0.00006   0.00007   0.00001   2.11136
    A8        2.09044   0.00002   0.00001   0.00001   0.00003   2.09046
    A9        2.08140   0.00002   0.00004  -0.00009  -0.00004   2.08135
   A10        2.06452   0.00010   0.00013  -0.00016  -0.00003   2.06450
   A11        2.11613   0.00005   0.00004   0.00013   0.00017   2.11630
   A12        2.10059  -0.00006  -0.00016   0.00007  -0.00009   2.10050
   A13        2.08587   0.00002   0.00004  -0.00008  -0.00005   2.08582
   A14        2.10641  -0.00004  -0.00009   0.00011   0.00002   2.10643
   A15        2.09086   0.00003   0.00005  -0.00003   0.00002   2.09089
   A16        2.16965  -0.00000  -0.00025   0.00005  -0.00020   2.16945
   A17        2.01941   0.00002  -0.00009   0.00062   0.00053   2.01994
   A18        2.08991   0.00018   0.00032  -0.00071  -0.00038   2.08953
   A19        2.12768   0.00003   0.00002   0.00006   0.00008   2.12777
   A20        2.12470  -0.00005  -0.00002  -0.00024  -0.00026   2.12444
   A21        2.03069   0.00003   0.00000   0.00016   0.00016   2.03085
   A22        1.99686  -0.00000  -0.00001  -0.00001  -0.00001   1.99685
   A23        2.21014   0.00000   0.00001  -0.00000   0.00001   2.21015
   A24        2.07618   0.00000  -0.00000   0.00001   0.00001   2.07619
   A25        2.14089  -0.00000  -0.00000  -0.00002  -0.00002   2.14087
   A26        2.11572   0.00000  -0.00000   0.00001   0.00001   2.11573
   A27        2.02658   0.00000   0.00000   0.00001   0.00001   2.02660
   A28        2.11525   0.00001   0.00002  -0.00001   0.00001   2.11526
   A29        2.07869   0.00003  -0.00000   0.00017   0.00017   2.07886
   A30        2.08923  -0.00003  -0.00002  -0.00016  -0.00018   2.08905
    D1       -3.14014  -0.00001  -0.00025  -0.00060  -0.00085  -3.14099
    D2        0.00807  -0.00008  -0.00013   0.00000  -0.00013   0.00794
    D3        0.00809  -0.00013  -0.00014  -0.00041  -0.00055   0.00754
    D4       -3.12689  -0.00021  -0.00001   0.00018   0.00017  -3.12672
    D5       -3.13869  -0.00006  -0.00032   0.00187   0.00155  -3.13714
    D6        0.00274  -0.00004  -0.00015   0.00255   0.00240   0.00514
    D7       -0.00380   0.00007  -0.00044   0.00169   0.00125  -0.00255
    D8        3.13762   0.00009  -0.00026   0.00236   0.00210   3.13972
    D9       -0.00226   0.00013   0.00009   0.00027   0.00036  -0.00190
   D10        3.13331   0.00022   0.00007   0.00015   0.00021   3.13352
   D11       -3.13749   0.00001   0.00020   0.00045   0.00065  -3.13684
   D12       -0.00192   0.00009   0.00018   0.00032   0.00050  -0.00142
   D13        0.00894  -0.00026   0.00010   0.00068   0.00078   0.00973
   D14       -3.13605  -0.00019   0.00001  -0.00000   0.00001  -3.13604
   D15       -3.13924  -0.00019  -0.00002   0.00009   0.00006  -3.13917
   D16       -0.00105  -0.00012  -0.00011  -0.00060  -0.00071  -0.00176
   D17       -0.03120   0.00065  -0.00002  -0.00077  -0.00079  -0.03199
   D18       -3.10600  -0.00082  -0.00029  -0.00138  -0.00167  -3.10768
   D19        3.11378   0.00058   0.00007  -0.00009  -0.00002   3.11376
   D20        0.03897  -0.00089  -0.00020  -0.00070  -0.00090   0.03807
   D21       -3.11432  -0.00058  -0.00014  -0.00002  -0.00017  -3.11449
   D22        0.03692  -0.00066  -0.00003   0.00063   0.00060   0.03752
   D23       -0.03890   0.00088   0.00014   0.00058   0.00072  -0.03818
   D24        3.11235   0.00080   0.00025   0.00123   0.00148   3.11383
   D25       -1.04720   0.00425   0.00000   0.00000   0.00000  -1.04720
   D26        2.19351   0.00198  -0.00009   0.00063   0.00055   2.19406
   D27        2.16255   0.00274  -0.00029  -0.00061  -0.00090   2.16165
   D28       -0.87992   0.00047  -0.00038   0.00002  -0.00036  -0.88028
   D29       -0.02065   0.00028  -0.00001  -0.00039  -0.00040  -0.02105
   D30        3.12700   0.00019   0.00002  -0.00027  -0.00025   3.12675
   D31        3.13062   0.00020   0.00011   0.00026   0.00036   3.13099
   D32       -0.00491   0.00011   0.00013   0.00038   0.00051  -0.00440
   D33        0.05869  -0.00117  -0.00007   0.00009   0.00002   0.05871
   D34       -3.09941  -0.00122  -0.00023  -0.00103  -0.00126  -3.10066
   D35        3.09741   0.00117  -0.00001  -0.00049  -0.00050   3.09691
   D36       -0.06069   0.00112  -0.00017  -0.00161  -0.00177  -0.06247
   D37       -0.00004  -0.00000  -0.00001  -0.00018  -0.00019  -0.00023
   D38       -3.14116  -0.00003  -0.00025  -0.00049  -0.00074   3.14128
   D39        3.14137   0.00002   0.00017   0.00052   0.00069  -3.14112
   D40        0.00025  -0.00000  -0.00006   0.00021   0.00015   0.00040
         Item               Value     Threshold  Converged?
 Maximum Force            0.000168     0.000450     YES
 RMS     Force            0.000040     0.000300     YES
 Maximum Displacement     0.005581     0.001800     NO 
 RMS     Displacement     0.001287     0.001200     NO 
 Predicted change in Energy=-5.006238D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:34:12 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.329773   -1.406429    0.125083
      2          6           0       -0.894572   -0.796998   -0.259333
      3          6           0       -1.059934    0.595786   -0.191574
      4          6           0       -0.005879    1.435344    0.251347
      5          6           0        1.208853    0.829077    0.662559
      6          1           0       -1.727564   -1.420887   -0.608259
      7          1           0       -2.016536    1.046603   -0.488597
      8          1           0        2.029260    1.458433    1.033454
      9          6           0       -0.190875    2.931416    0.368145
     10          6           0       -0.510300    3.735058   -0.655569
     11          1           0       -0.715043    3.342270   -1.659110
     12          1           0        0.049028    3.367853    1.351005
     13          1           0       -0.597180    4.821231   -0.530685
     14          6           0        0.556549   -2.886758    0.070592
     15          1           0        1.554961   -3.206522    0.405122
     16          6           0       -0.322319   -3.818170   -0.337087
     17          1           0       -1.331825   -3.567828   -0.682613
     18          1           0       -0.061220   -4.882817   -0.340764
     19          6           0        1.376036   -0.562824    0.588285
     20          1           0        2.328787   -1.013838    0.897999
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420634   0.000000
     3  C    2.457727   1.404201   0.000000
     4  C    2.864311   2.456404   1.418474   0.000000
     5  C    2.461534   2.813965   2.435439   1.418530   0.000000
     6  H    2.184179   1.097663   2.164792   3.444006   3.911504
     7  H    3.449512   2.170306   1.098429   2.177471   3.431561
     8  H    3.452655   3.912423   3.433362   2.180370   1.098508
     9  C    4.375735   3.845775   2.554157   1.511985   2.542783
    10  C    5.267830   4.565545   3.220624   2.523019   3.624593
    11  H    5.179298   4.373230   3.133015   2.790900   3.925259
    12  H    4.937152   4.563940   3.360611   2.224152   2.874810
    13  H    6.330326   5.632634   4.264215   3.524974   4.541242
    14  C    1.498590   2.565483   3.848358   4.362289   3.818817
    15  H    2.195414   3.499645   4.653092   4.899672   4.058587
    16  C    2.540732   3.075874   4.477528   5.295829   4.994066
    17  H    2.843401   2.836875   4.201276   5.259482   5.253314
    18  H    3.529187   4.170734   5.570886   6.346086   5.936790
    19  C    1.421581   2.434944   2.807937   2.452732   1.403872
    20  H    2.178895   3.431687   3.906595   3.444897   2.169337
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487234   0.000000
     8  H    5.009933   4.342201   0.000000
     9  C    4.717767   2.760356   2.746146   0.000000
    10  C    5.297900   3.086165   3.805941   1.340098   0.000000
    11  H    4.981681   2.886878   4.281348   2.133850   1.096949
    12  H    5.470560   3.610941   2.769123   1.101837   2.115190
    13  H    6.344118   4.032884   4.544572   2.131755   1.096775
    14  C    2.797640   4.733370   4.687928   5.873529   6.746402
    15  H    3.871744   5.625246   4.730916   6.381504   7.319557
    16  C    2.791991   5.153576   5.937242   6.787602   7.562277
    17  H    2.184375   4.668988   6.285307   6.681769   7.348999
    18  H    3.851391   6.245249   6.816893   7.847394   8.635308
    19  C    3.435160   3.906338   2.170335   3.835804   4.855639
    20  H    4.346088   5.004987   2.494030   4.711101   5.746826
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105680   0.000000
    13  H    1.864018   2.463869   0.000000
    14  C    6.588596   6.404467   7.817015   0.000000
    15  H    7.231918   6.810649   8.363747   1.100448   0.000000
    16  C    7.292042   7.390973   8.645940   1.343927   2.109305
    17  H    7.005956   7.358399   8.422535   2.144092   3.106001
    18  H    8.355690   8.423051   9.720693   2.129578   2.445067
    19  C    4.967208   4.218165   5.842408   2.517983   2.656069
    20  H    5.897404   4.960013   6.682099   2.707999   2.376888
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095975   0.000000
    18  H    1.096202   1.860240   0.000000
    19  C    3.786556   4.240017   4.646630   0.000000
    20  H    4.051923   4.735111   4.713350   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= 1.31D-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        1.426180    0.220110   -0.016597
      2          6           0        0.740811   -1.013164    0.149256
      3          6           0       -0.659603   -1.053453    0.244108
      4          6           0       -1.431057    0.134289    0.165375
      5          6           0       -0.749445    1.370692    0.027746
      6          1           0        1.310958   -1.949078    0.211401
      7          1           0       -1.169801   -2.017031    0.377378
      8          1           0       -1.325834    2.305102   -0.009306
      9          6           0       -2.935780    0.103431    0.310124
     10          6           0       -3.758161   -0.581353   -0.496488
     11          1           0       -3.379261   -1.222228   -1.302100
     12          1           0       -3.356033    0.769470    1.080724
     13          1           0       -4.847621   -0.543734   -0.375748
     14          6           0        2.917835    0.316419   -0.123650
     15          1           0        3.299880    1.341295   -0.244711
     16          6           0        3.791994   -0.703677   -0.086337
     17          1           0        3.478533   -1.747239    0.031481
     18          1           0        4.870962   -0.530870   -0.173649
     19          6           0        0.650202    1.409850   -0.073791
     20          1           0        1.160357    2.375444   -0.193950
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2182451           0.6930532           0.6083110
 Leave Link  202 at Wed Apr  4 10:34:12 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.7425801624 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=      5 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 Wed Apr  4 10:34:12 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:34:12 2018, MaxMem=    52428800 cpu:               0.9 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:34:12 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000    0.000019    0.000014   -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 Wed Apr  4 10:34:12 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302600215888    
 DIIS: error= 8.42D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302600215888     IErMin= 1 ErrMin= 8.42D-05
 ErrMax= 8.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-07 BMatP= 8.38D-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=4.25D-05 MaxDP=6.85D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302602764452     Delta-E=       -0.000002548564 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302602764452     IErMin= 2 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 8.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.993D-01 0.110D+01
 Coeff:     -0.993D-01 0.110D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=5.14D-06 MaxDP=8.26D-05 DE=-2.55D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302602798908     Delta-E=       -0.000000034456 Rises=F Damp=F
 DIIS: error= 5.89D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302602798908     IErMin= 3 ErrMin= 5.89D-06
 ErrMax= 5.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-01 0.386D+00 0.651D+00
 Coeff:     -0.375D-01 0.386D+00 0.651D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=2.73D-05 DE=-3.45D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302602799643     Delta-E=       -0.000000000735 Rises=F Damp=F
 DIIS: error= 5.02D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302602799643     IErMin= 4 ErrMin= 5.02D-06
 ErrMax= 5.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-10 BMatP= 1.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-02 0.267D-01 0.442D+00 0.535D+00
 Coeff:     -0.417D-02 0.267D-01 0.442D+00 0.535D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=6.59D-07 MaxDP=1.42D-05 DE=-7.35D-10 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302602800757     Delta-E=       -0.000000001113 Rises=F Damp=F
 DIIS: error= 7.33D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302602800757     IErMin= 5 ErrMin= 7.33D-07
 ErrMax= 7.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 9.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-03-0.645D-02 0.196D+00 0.277D+00 0.534D+00
 Coeff:     -0.187D-03-0.645D-02 0.196D+00 0.277D+00 0.534D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=2.60D-06 DE=-1.11D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302602800797     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 2.94D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302602800797     IErMin= 6 ErrMin= 2.94D-07
 ErrMax= 2.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 3.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.804D-03-0.881D-02-0.191D-03 0.178D-01 0.250D+00 0.740D+00
 Coeff:      0.804D-03-0.881D-02-0.191D-03 0.178D-01 0.250D+00 0.740D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=5.19D-08 MaxDP=1.09D-06 DE=-4.02D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302602800805     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 8.55D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302602800805     IErMin= 7 ErrMin= 8.55D-08
 ErrMax= 8.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-13 BMatP= 3.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.465D-03-0.472D-02-0.868D-02-0.202D-02 0.116D+00 0.416D+00
 Coeff-Com:  0.483D+00
 Coeff:      0.465D-03-0.472D-02-0.868D-02-0.202D-02 0.116D+00 0.416D+00
 Coeff:      0.483D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.59D-08 MaxDP=3.08D-07 DE=-8.53D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302602800804     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -382.302602800805     IErMin= 8 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 3.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-03-0.157D-02-0.395D-02-0.200D-02 0.358D-01 0.140D+00
 Coeff-Com:  0.223D+00 0.609D+00
 Coeff:      0.159D-03-0.157D-02-0.395D-02-0.200D-02 0.358D-01 0.140D+00
 Coeff:      0.223D+00 0.609D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.37D-09 MaxDP=5.76D-08 DE= 1.48D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302602801     A.U. after    8 cycles
            NFock=  8  Conv=0.34D-08     -V/T= 2.0172
 KE= 3.758533075289D+02 PE=-1.776153492545D+03 EE= 5.722550020525D+02
 Leave Link  502 at Wed Apr  4 10:34:18 2018, MaxMem=    52428800 cpu:              23.0 elap:               5.8
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:34:18 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:34:18 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:34:20 2018, MaxMem=    52428800 cpu:               6.9 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.01578655D-02 1.81410400D-02 7.66213539D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000065163    0.000006747    0.000020293
      2        6          -0.000018833    0.000050354    0.000013208
      3        6           0.001267258    0.000429405   -0.003904881
      4        6          -0.004037221   -0.000972452    0.006217651
      5        6          -0.000041022    0.000071232   -0.000015532
      6        1           0.000004014   -0.000009582    0.000004021
      7        1           0.000002949    0.000009509    0.000001799
      8        1           0.000001077   -0.000001891   -0.000000661
      9        6           0.007194664    0.001121383   -0.003181736
     10        6          -0.004391289   -0.000635095    0.000880326
     11        1          -0.000009905   -0.000004904   -0.000014410
     12        1          -0.000005095   -0.000002854   -0.000005015
     13        1           0.000019334   -0.000003749    0.000009186
     14        6          -0.000010523    0.000009288   -0.000002935
     15        1          -0.000001531   -0.000002721    0.000009323
     16        6           0.000002765   -0.000004197   -0.000015531
     17        1           0.000000055   -0.000000657   -0.000000712
     18        1          -0.000000672    0.000000164    0.000003165
     19        6          -0.000044057   -0.000064926   -0.000021059
     20        1           0.000002870    0.000004946    0.000003501
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007194664 RMS     0.001615402
 Leave Link  716 at Wed Apr  4 10:34:20 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004244734 RMS     0.000667289
 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 = .13462D-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= -5.30D-07 DEPred=-5.01D-07 R= 1.06D+00
 Trust test= 1.06D+00 RLast= 5.81D-03 DXMaxT set to 1.88D+00
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00583   0.01261   0.01594   0.01821   0.01886
     Eigenvalues ---    0.01922   0.01931   0.01961   0.01983   0.02126
     Eigenvalues ---    0.02358   0.02706   0.02848   0.03470   0.04054
     Eigenvalues ---    0.04423   0.13523   0.14201   0.15011   0.15944
     Eigenvalues ---    0.16000   0.16002   0.16009   0.16019   0.16044
     Eigenvalues ---    0.16193   0.17225   0.17953   0.22004   0.22244
     Eigenvalues ---    0.22956   0.23910   0.24903   0.32181   0.32808
     Eigenvalues ---    0.33639   0.33769   0.33836   0.33872   0.33963
     Eigenvalues ---    0.34102   0.34127   0.34160   0.34245   0.34943
     Eigenvalues ---    0.37811   0.39646   0.41222   0.43103   0.44573
     Eigenvalues ---    0.46772   0.56389   0.607041000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     5    4    3    2
 RFO step:  Lambda=-1.98915170D-07.
 NNeg= 0 NGDIIS= 4 SimSw=  2.50D-01 Rises=F DC= -5.30D-07 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.4222858630D-03 NUsed= 4 OKEnD=F EnDIS=F
 InvSVX:  RCond= 4.00D-06 Info=           0 Equed=N FErr=  4.18D-15 BErr=  6.41D-17
 DidBck=F Rises=F RFO-DIIS coefs:    1.49450   -0.35152   -0.13448   -0.00850
 Iteration  1 RMS(Cart)=  0.00101285 RMS(Int)=  0.00000394
 Iteration  2 RMS(Cart)=  0.00000083 RMS(Int)=  0.00000389
 Iteration  1 RMS(Cart)=  0.00000065 RMS(Int)=  0.00000037
 ITry= 1 IFail=0 DXMaxC= 5.57D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68461   0.00003   0.00026  -0.00014   0.00011   2.68473
    R2        2.83192  -0.00000  -0.00004   0.00003  -0.00001   2.83191
    R3        2.68640  -0.00003  -0.00009  -0.00006  -0.00015   2.68625
    R4        2.65356  -0.00003  -0.00023   0.00011  -0.00013   2.65343
    R5        2.07428   0.00000  -0.00002   0.00002   0.00000   2.07428
    R6        2.68053  -0.00002   0.00036  -0.00028   0.00008   2.68060
    R7        2.07573   0.00000   0.00001  -0.00001   0.00001   2.07574
    R8        2.68063  -0.00007   0.00006  -0.00021  -0.00016   2.68048
    R9        2.85724  -0.00005  -0.00023   0.00003  -0.00020   2.85703
   R10        2.07588  -0.00000   0.00001  -0.00001  -0.00000   2.07587
   R11        2.65293   0.00004   0.00007   0.00004   0.00011   2.65305
   R12        2.53242  -0.00001   0.00020  -0.00017   0.00004   2.53245
   R13        2.08217  -0.00001   0.00006  -0.00009  -0.00003   2.08214
   R14        2.07293   0.00002  -0.00009   0.00012   0.00003   2.07296
   R15        2.07260  -0.00000   0.00001  -0.00002  -0.00001   2.07259
   R16        2.07954   0.00000  -0.00000   0.00001   0.00001   2.07955
   R17        2.53965   0.00001   0.00000   0.00001   0.00001   2.53966
   R18        2.07109  -0.00000  -0.00000   0.00000  -0.00000   2.07109
   R19        2.07152  -0.00000  -0.00000  -0.00000  -0.00000   2.07152
   R20        2.07618   0.00000  -0.00001   0.00001   0.00000   2.07618
    A1        2.14639  -0.00002  -0.00002  -0.00004  -0.00006   2.14633
    A2        2.05770   0.00001  -0.00005   0.00002  -0.00003   2.05767
    A3        2.07907   0.00001   0.00008   0.00001   0.00009   2.07916
    A4        2.11056   0.00000   0.00003  -0.00001   0.00003   2.11058
    A5        2.09003  -0.00001  -0.00006  -0.00005  -0.00011   2.08992
    A6        2.08258   0.00001   0.00002   0.00006   0.00008   2.08265
    A7        2.11136  -0.00004   0.00014  -0.00016  -0.00002   2.11134
    A8        2.09046   0.00003  -0.00002   0.00011   0.00009   2.09055
    A9        2.08135   0.00001  -0.00012   0.00005  -0.00007   2.08128
   A10        2.06450   0.00009  -0.00031   0.00032   0.00001   2.06450
   A11        2.11630   0.00000  -0.00001  -0.00000  -0.00002   2.11628
   A12        2.10050  -0.00001   0.00033  -0.00032  -0.00000   2.10049
   A13        2.08582   0.00002  -0.00010   0.00014   0.00003   2.08586
   A14        2.10643  -0.00004   0.00022  -0.00021   0.00001   2.10644
   A15        2.09089   0.00002  -0.00011   0.00007  -0.00004   2.09084
   A16        2.16945   0.00002   0.00047  -0.00063  -0.00018   2.16927
   A17        2.01994  -0.00004   0.00048  -0.00030   0.00016   2.02010
   A18        2.08953   0.00022  -0.00092   0.00094  -0.00001   2.08953
   A19        2.12777   0.00001   0.00000   0.00008   0.00008   2.12785
   A20        2.12444  -0.00002  -0.00008  -0.00006  -0.00014   2.12430
   A21        2.03085   0.00001   0.00008  -0.00002   0.00005   2.03090
   A22        1.99685  -0.00000   0.00001  -0.00002  -0.00001   1.99684
   A23        2.21015   0.00001  -0.00002   0.00004   0.00003   2.21018
   A24        2.07619  -0.00000   0.00001  -0.00003  -0.00002   2.07617
   A25        2.14087   0.00000  -0.00001   0.00002   0.00001   2.14088
   A26        2.11573  -0.00000   0.00001  -0.00002  -0.00001   2.11572
   A27        2.02660  -0.00000   0.00000  -0.00000  -0.00000   2.02659
   A28        2.11526  -0.00000  -0.00003   0.00004   0.00001   2.11527
   A29        2.07886   0.00001   0.00008  -0.00000   0.00008   2.07894
   A30        2.08905  -0.00001  -0.00005  -0.00004  -0.00009   2.08897
    D1       -3.14099   0.00002   0.00016  -0.00012   0.00004  -3.14095
    D2        0.00794  -0.00008   0.00022  -0.00008   0.00014   0.00808
    D3        0.00754  -0.00012   0.00004   0.00008   0.00013   0.00766
    D4       -3.12672  -0.00021   0.00010   0.00013   0.00023  -3.12649
    D5       -3.13714  -0.00006   0.00150   0.00050   0.00200  -3.13513
    D6        0.00514  -0.00006   0.00152   0.00068   0.00219   0.00733
    D7       -0.00255   0.00008   0.00162   0.00029   0.00191  -0.00064
    D8        3.13972   0.00008   0.00163   0.00047   0.00210  -3.14136
    D9       -0.00190   0.00011  -0.00003  -0.00016  -0.00019  -0.00209
   D10        3.13352   0.00021  -0.00004  -0.00010  -0.00014   3.13338
   D11       -3.13684  -0.00001  -0.00014   0.00004  -0.00011  -3.13694
   D12       -0.00142   0.00008  -0.00015   0.00010  -0.00005  -0.00147
   D13        0.00973  -0.00029   0.00014  -0.00010   0.00004   0.00976
   D14       -3.13604  -0.00019  -0.00003   0.00009   0.00007  -3.13598
   D15       -3.13917  -0.00019   0.00008  -0.00014  -0.00007  -3.13924
   D16       -0.00176  -0.00010  -0.00009   0.00005  -0.00004  -0.00180
   D17       -0.03199   0.00068  -0.00032   0.00018  -0.00014  -0.03213
   D18       -3.10768  -0.00078  -0.00019   0.00028   0.00010  -3.10758
   D19        3.11376   0.00058  -0.00015  -0.00001  -0.00017   3.11359
   D20        0.03807  -0.00088  -0.00002   0.00009   0.00007   0.03814
   D21       -3.11449  -0.00058   0.00022  -0.00006   0.00017  -3.11432
   D22        0.03752  -0.00068   0.00033  -0.00026   0.00007   0.03760
   D23       -0.03818   0.00087   0.00008  -0.00015  -0.00007  -0.03825
   D24        3.11383   0.00077   0.00019  -0.00035  -0.00016   3.11367
   D25       -1.04720   0.00424   0.00000   0.00000   0.00000  -1.04719
   D26        2.19406   0.00197   0.00038  -0.00008   0.00030   2.19436
   D27        2.16165   0.00275   0.00016   0.00009   0.00024   2.16189
   D28       -0.88028   0.00048   0.00054   0.00000   0.00054  -0.87974
   D29       -0.02105   0.00029  -0.00017   0.00026   0.00009  -0.02096
   D30        3.12675   0.00020  -0.00016   0.00020   0.00004   3.12679
   D31        3.13099   0.00019  -0.00005   0.00006   0.00000   3.13099
   D32       -0.00440   0.00010  -0.00005  -0.00001  -0.00005  -0.00445
   D33        0.05871  -0.00117   0.00013   0.00022   0.00035   0.05906
   D34       -3.10066  -0.00116  -0.00013   0.00055   0.00042  -3.10025
   D35        3.09691   0.00118  -0.00018   0.00024   0.00005   3.09696
   D36       -0.06247   0.00119  -0.00044   0.00056   0.00012  -0.06235
   D37       -0.00023   0.00000  -0.00006   0.00006  -0.00001  -0.00024
   D38        3.14128   0.00000   0.00019  -0.00021  -0.00002   3.14127
   D39       -3.14112   0.00000  -0.00005   0.00024   0.00019  -3.14092
   D40        0.00040   0.00000   0.00021  -0.00003   0.00018   0.00058
         Item               Value     Threshold  Converged?
 Maximum Force            0.000053     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.005566     0.001800     NO 
 RMS     Displacement     0.001013     0.001200     YES
 Predicted change in Energy=-1.106399D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:34:20 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.329692   -1.406414    0.125593
      2          6           0       -0.894792   -0.796944   -0.258543
      3          6           0       -1.060059    0.595794   -0.191020
      4          6           0       -0.005751    1.435398    0.251343
      5          6           0        1.208968    0.829172    0.662361
      6          1           0       -1.727918   -1.420945   -0.606952
      7          1           0       -2.016728    1.046682   -0.487733
      8          1           0        2.029512    1.458514    1.032970
      9          6           0       -0.190655    2.931384    0.368007
     10          6           0       -0.510520    3.734714   -0.655840
     11          1           0       -0.716004    3.341662   -1.659144
     12          1           0        0.049919    3.368146    1.350541
     13          1           0       -0.596954    4.820944   -0.531198
     14          6           0        0.556269   -2.886772    0.071240
     15          1           0        1.554071   -3.206775    0.407369
     16          6           0       -0.322016   -3.817960   -0.338223
     17          1           0       -1.330843   -3.567390   -0.685559
     18          1           0       -0.061083   -4.882647   -0.341623
     19          6           0        1.376037   -0.562820    0.588389
     20          1           0        2.328856   -1.013744    0.898022
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420695   0.000000
     3  C    2.457740   1.404134   0.000000
     4  C    2.864303   2.456365   1.418515   0.000000
     5  C    2.461522   2.813916   2.435407   1.418447   0.000000
     6  H    2.184168   1.097663   2.164780   3.444013   3.911456
     7  H    3.449570   2.170305   1.098433   2.177467   3.431493
     8  H    3.452613   3.912372   3.433349   2.180315   1.098505
     9  C    4.375617   3.845622   2.554086   1.511878   2.542615
    10  C    5.267618   4.565242   3.220384   2.522821   3.624427
    11  H    5.179092   4.372837   3.132659   2.790746   3.925241
    12  H    4.937125   4.563947   3.360714   2.224152   2.874609
    13  H    6.330089   5.632380   4.264044   3.524742   4.540945
    14  C    1.498583   2.565486   3.848320   4.362277   3.818858
    15  H    2.195404   3.499665   4.653093   4.899710   4.058692
    16  C    2.540748   3.075867   4.477455   5.295789   4.994088
    17  H    2.843441   2.836874   4.201190   5.259424   5.253312
    18  H    3.529191   4.170725   5.570813   6.346052   5.936825
    19  C    1.421503   2.434907   2.807922   2.452716   1.403932
    20  H    2.178875   3.431699   3.906580   3.444835   2.169337
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487329   0.000000
     8  H    5.009881   4.342143   0.000000
     9  C    4.717679   2.760242   2.746027   0.000000
    10  C    5.297666   3.085845   3.805907   1.340117   0.000000
    11  H    4.981315   2.886351   4.281540   2.133931   1.096966
    12  H    5.470638   3.611022   2.768815   1.101822   2.115190
    13  H    6.343973   4.032704   4.544324   2.131685   1.096768
    14  C    2.797518   4.733374   4.687950   5.873407   6.746167
    15  H    3.871626   5.625274   4.730998   6.381427   7.319646
    16  C    2.791856   5.153556   5.937257   6.787464   7.561700
    17  H    2.184279   4.668965   6.285303   6.681624   7.348098
    18  H    3.851250   6.245225   6.816921   7.847258   8.634793
    19  C    3.435077   3.906327   2.170362   3.835695   4.855513
    20  H    4.346053   5.004975   2.493968   4.710933   5.746686
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105728   0.000000
    13  H    1.864057   2.463738   0.000000
    14  C    6.588346   6.404452   7.816760   0.000000
    15  H    7.232271   6.810406   8.363736   1.100451   0.000000
    16  C    7.291107   7.391237   8.645431   1.343933   2.109302
    17  H    7.004348   7.358931   8.421791   2.144103   3.106004
    18  H    8.354882   8.423262   9.720225   2.129577   2.445048
    19  C    4.967194   4.218052   5.842181   2.517978   2.656117
    20  H    5.897443   4.959767   6.681812   2.708111   2.377060
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095975   0.000000
    18  H    1.096201   1.860238   0.000000
    19  C    3.786545   4.239998   4.646627   0.000000
    20  H    4.052042   4.735212   4.713485   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= 9.28D-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        1.426165    0.220241   -0.016167
      2          6           0        0.740747   -1.013024    0.150073
      3          6           0       -0.659617   -1.053325    0.244666
      4          6           0       -1.431099    0.134399    0.165236
      5          6           0       -0.749528    1.370701    0.027360
      6          1           0        1.310996   -1.948837    0.212810
      7          1           0       -1.169890   -2.016818    0.378300
      8          1           0       -1.325895    2.305107   -0.010074
      9          6           0       -2.935732    0.103571    0.309817
     10          6           0       -3.757824   -0.581738   -0.496677
     11          1           0       -3.378701   -1.223244   -1.301704
     12          1           0       -3.356274    0.770141    1.079778
     13          1           0       -4.847313   -0.543811   -0.376361
     14          6           0        2.917837    0.316422   -0.123003
     15          1           0        3.300082    1.341421   -0.242418
     16          6           0        3.791808   -0.703905   -0.087484
     17          1           0        3.478161   -1.747620    0.028468
     18          1           0        4.870807   -0.531135   -0.174477
     19          6           0        0.650203    1.409874   -0.073845
     20          1           0        1.160273    2.375493   -0.194169
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2177992           0.6931039           0.6083459
 Leave Link  202 at Wed Apr  4 10:34:20 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.7491666669 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=      5 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 Wed Apr  4 10:34:20 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:34:20 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:34:20 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000055    0.000005   -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 Wed Apr  4 10:34:21 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302600775496    
 DIIS: error= 7.65D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302600775496     IErMin= 1 ErrMin= 7.65D-05
 ErrMax= 7.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-07 BMatP= 6.23D-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=3.88D-05 MaxDP=7.50D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302602907535     Delta-E=       -0.000002132038 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302602907535     IErMin= 2 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-09 BMatP= 6.23D-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=     0.208 Goal=   None    Shift=    0.000
 RMSDP=5.19D-06 MaxDP=9.45D-05 DE=-2.13D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302602941629     Delta-E=       -0.000000034094 Rises=F Damp=F
 DIIS: error= 6.49D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302602941629     IErMin= 3 ErrMin= 6.49D-06
 ErrMax= 6.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 9.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.428D-01 0.396D+00 0.647D+00
 Coeff:     -0.428D-01 0.396D+00 0.647D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=2.97D-05 DE=-3.41D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302602942045     Delta-E=       -0.000000000416 Rises=F Damp=F
 DIIS: error= 5.67D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302602942045     IErMin= 4 ErrMin= 5.67D-06
 ErrMax= 5.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.500D-02 0.270D-01 0.469D+00 0.509D+00
 Coeff:     -0.500D-02 0.270D-01 0.469D+00 0.509D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=6.67D-07 MaxDP=1.48D-05 DE=-4.16D-10 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302602943379     Delta-E=       -0.000000001335 Rises=F Damp=F
 DIIS: error= 2.83D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302602943379     IErMin= 5 ErrMin= 2.83D-07
 ErrMax= 2.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-12 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-03-0.832D-02 0.891D-01 0.123D+00 0.796D+00
 Coeff:      0.411D-03-0.832D-02 0.891D-01 0.123D+00 0.796D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.06D-08 MaxDP=1.88D-06 DE=-1.33D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302602943380     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.49D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302602943380     IErMin= 6 ErrMin= 2.49D-07
 ErrMax= 2.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 5.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.957D-03-0.890D-02-0.107D-01 0.394D-02 0.477D+00 0.538D+00
 Coeff:      0.957D-03-0.890D-02-0.107D-01 0.394D-02 0.477D+00 0.538D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.39D-08 MaxDP=9.60D-07 DE=-9.09D-13 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302602943386     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 4.51D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302602943386     IErMin= 7 ErrMin= 4.51D-08
 ErrMax= 4.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 3.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.520D-03-0.468D-02-0.898D-02-0.194D-02 0.237D+00 0.296D+00
 Coeff-Com:  0.481D+00
 Coeff:      0.520D-03-0.468D-02-0.898D-02-0.194D-02 0.237D+00 0.296D+00
 Coeff:      0.481D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=8.90D-09 MaxDP=1.92D-07 DE=-5.91D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302602943     A.U. after    7 cycles
            NFock=  7  Conv=0.89D-08     -V/T= 2.0172
 KE= 3.758535066538D+02 PE=-1.776166766938D+03 EE= 5.722614906741D+02
 Leave Link  502 at Wed Apr  4 10:34:26 2018, MaxMem=    52428800 cpu:              20.2 elap:               5.1
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:34:26 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:34:26 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:34:27 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.02271589D-02 1.81783649D-02 7.63768762D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002791    0.000003749    0.000003437
      2        6           0.000002752   -0.000005180    0.000009314
      3        6           0.001271330    0.000467882   -0.003907478
      4        6          -0.004086623   -0.001015370    0.006242540
      5        6           0.000001294    0.000013510   -0.000001348
      6        1          -0.000000136   -0.000002382    0.000001965
      7        1           0.000003483    0.000001216    0.000001277
      8        1           0.000001864   -0.000000417   -0.000002099
      9        6           0.007192597    0.001176518   -0.003248874
     10        6          -0.004388003   -0.000624861    0.000906602
     11        1           0.000000852   -0.000002196    0.000000165
     12        1           0.000000209   -0.000005214    0.000003367
     13        1           0.000002938    0.000003734   -0.000000740
     14        6          -0.000003176    0.000001305   -0.000001637
     15        1          -0.000001893   -0.000001849    0.000005500
     16        6           0.000004670    0.000001987   -0.000008758
     17        1          -0.000000583   -0.000000302    0.000000518
     18        1           0.000000170   -0.000000054    0.000001315
     19        6          -0.000005496   -0.000010477   -0.000006491
     20        1           0.000000959   -0.000001599    0.000001424
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007192597 RMS     0.001622472
 Leave Link  716 at Wed Apr  4 10:34:27 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004252869 RMS     0.000668437
 Search for a local minimum.
 Step number   6 out of a maximum of  100 on scan point     5 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40062D-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= -1.43D-07 DEPred=-1.11D-07 R= 1.29D+00
 Trust test= 1.29D+00 RLast= 4.28D-03 DXMaxT set to 1.88D+00
 ITU=  0  0  1  1  1  0
     Eigenvalues ---    0.00331   0.01265   0.01603   0.01828   0.01888
     Eigenvalues ---    0.01925   0.01942   0.01961   0.01986   0.02125
     Eigenvalues ---    0.02348   0.02704   0.02849   0.03426   0.04056
     Eigenvalues ---    0.04386   0.13674   0.14246   0.15592   0.15934
     Eigenvalues ---    0.15949   0.16000   0.16002   0.16010   0.16038
     Eigenvalues ---    0.16162   0.17215   0.18311   0.22000   0.22269
     Eigenvalues ---    0.22943   0.24056   0.24908   0.32541   0.33596
     Eigenvalues ---    0.33642   0.33805   0.33865   0.33894   0.33962
     Eigenvalues ---    0.34103   0.34127   0.34186   0.34240   0.35814
     Eigenvalues ---    0.38667   0.40248   0.41853   0.42997   0.45019
     Eigenvalues ---    0.47490   0.56411   0.608211000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     6    5    4    3    2
 RFO step:  Lambda=-9.37466076D-08.
 NNeg= 0 NGDIIS= 5 SimSw=  2.50D-01 Rises=F DC= -1.43D-07 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.4000095608D-03 NUsed= 5 OKEnD=F EnDIS=F
 InvSVX:  RCond= 1.42D-07 Info=           0 Equed=N FErr=  7.09D-14 BErr=  8.36D-17
 DidBck=F Rises=F RFO-DIIS coefs:    1.74459   -0.64905   -0.07906   -0.01722    0.00075
 Iteration  1 RMS(Cart)=  0.00086264 RMS(Int)=  0.00000061
 Iteration  2 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000044
 Iteration  1 RMS(Cart)=  0.00000103 RMS(Int)=  0.00000059
 Iteration  2 RMS(Cart)=  0.00000057 RMS(Int)=  0.00000066
 ITry= 1 IFail=0 DXMaxC= 4.71D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68473   0.00001   0.00013  -0.00009   0.00004   2.68477
    R2        2.83191  -0.00000  -0.00002   0.00001  -0.00001   2.83190
    R3        2.68625   0.00001  -0.00012   0.00006  -0.00007   2.68618
    R4        2.65343   0.00001  -0.00013   0.00009  -0.00004   2.65338
    R5        2.07428   0.00000  -0.00000   0.00000   0.00000   2.07429
    R6        2.68060  -0.00002   0.00011  -0.00007   0.00004   2.68064
    R7        2.07574  -0.00000   0.00001  -0.00001  -0.00001   2.07573
    R8        2.68048  -0.00002  -0.00012   0.00006  -0.00005   2.68042
    R9        2.85703   0.00002  -0.00017   0.00018   0.00001   2.85705
   R10        2.07587   0.00000  -0.00000   0.00000   0.00000   2.07588
   R11        2.65305   0.00001   0.00010  -0.00004   0.00006   2.65311
   R12        2.53245  -0.00002   0.00005  -0.00007  -0.00002   2.53243
   R13        2.08214   0.00000  -0.00001   0.00001  -0.00000   2.08214
   R14        2.07296   0.00000   0.00001  -0.00001   0.00000   2.07297
   R15        2.07259   0.00000  -0.00001   0.00001   0.00001   2.07260
   R16        2.07955   0.00000   0.00000  -0.00000   0.00000   2.07955
   R17        2.53966  -0.00000   0.00001  -0.00001  -0.00000   2.53966
   R18        2.07109   0.00000  -0.00000   0.00000   0.00000   2.07109
   R19        2.07152   0.00000  -0.00000   0.00000   0.00000   2.07152
   R20        2.07618   0.00000  -0.00000   0.00001   0.00000   2.07618
    A1        2.14633  -0.00001  -0.00005   0.00002  -0.00004   2.14629
    A2        2.05767   0.00002  -0.00003   0.00003  -0.00000   2.05767
    A3        2.07916  -0.00001   0.00008  -0.00004   0.00004   2.07920
    A4        2.11058  -0.00000   0.00002  -0.00002   0.00001   2.11059
    A5        2.08992  -0.00000  -0.00009   0.00004  -0.00005   2.08987
    A6        2.08265   0.00000   0.00006  -0.00002   0.00004   2.08270
    A7        2.11134  -0.00004   0.00000  -0.00001  -0.00001   2.11133
    A8        2.09055   0.00002   0.00007  -0.00002   0.00004   2.09060
    A9        2.08128   0.00002  -0.00007   0.00003  -0.00004   2.08124
   A10        2.06450   0.00008  -0.00004   0.00003   0.00000   2.06450
   A11        2.11628   0.00001  -0.00001   0.00002   0.00001   2.11629
   A12        2.10049  -0.00001   0.00004  -0.00006  -0.00001   2.10048
   A13        2.08586   0.00002   0.00001   0.00002   0.00003   2.08589
   A14        2.10644  -0.00004   0.00004  -0.00004  -0.00000   2.10644
   A15        2.09084   0.00002  -0.00005   0.00002  -0.00003   2.09081
   A16        2.16927   0.00006  -0.00008   0.00005  -0.00002   2.16925
   A17        2.02010  -0.00007   0.00021  -0.00019   0.00002   2.02012
   A18        2.08953   0.00020  -0.00014   0.00014   0.00000   2.08953
   A19        2.12785  -0.00000   0.00007  -0.00007  -0.00000   2.12785
   A20        2.12430   0.00000  -0.00012   0.00010  -0.00002   2.12428
   A21        2.03090   0.00000   0.00005  -0.00003   0.00002   2.03092
   A22        1.99684   0.00000  -0.00001   0.00001   0.00000   1.99684
   A23        2.21018   0.00000   0.00002  -0.00000   0.00001   2.21019
   A24        2.07617  -0.00000  -0.00001  -0.00000  -0.00002   2.07616
   A25        2.14088   0.00000   0.00001   0.00000   0.00001   2.14089
   A26        2.11572  -0.00000  -0.00001  -0.00001  -0.00001   2.11571
   A27        2.02659   0.00000  -0.00000   0.00000   0.00000   2.02659
   A28        2.11527  -0.00000  -0.00000   0.00000   0.00000   2.11527
   A29        2.07894   0.00000   0.00008  -0.00004   0.00003   2.07897
   A30        2.08897   0.00000  -0.00008   0.00004  -0.00004   2.08893
    D1       -3.14095   0.00002   0.00002   0.00010   0.00012  -3.14083
    D2        0.00808  -0.00008   0.00012   0.00007   0.00019   0.00827
    D3        0.00766  -0.00012   0.00007  -0.00002   0.00005   0.00771
    D4       -3.12649  -0.00021   0.00016  -0.00005   0.00011  -3.12638
    D5       -3.13513  -0.00006   0.00173  -0.00004   0.00169  -3.13344
    D6        0.00733  -0.00006   0.00189  -0.00000   0.00189   0.00922
    D7       -0.00064   0.00007   0.00168   0.00009   0.00177   0.00113
    D8       -3.14136   0.00007   0.00185   0.00012   0.00197  -3.13940
    D9       -0.00209   0.00012  -0.00013   0.00008  -0.00005  -0.00214
   D10        3.13338   0.00021  -0.00008   0.00007  -0.00001   3.13337
   D11       -3.13694  -0.00001  -0.00008  -0.00004  -0.00012  -3.13706
   D12       -0.00147   0.00008  -0.00003  -0.00005  -0.00008  -0.00156
   D13        0.00976  -0.00029   0.00004  -0.00007  -0.00003   0.00973
   D14       -3.13598  -0.00019   0.00003   0.00000   0.00003  -3.13595
   D15       -3.13924  -0.00020  -0.00005  -0.00004  -0.00010  -3.13934
   D16       -0.00180  -0.00010  -0.00006   0.00003  -0.00003  -0.00183
   D17       -0.03213   0.00068  -0.00009   0.00011   0.00001  -0.03212
   D18       -3.10758  -0.00078  -0.00007   0.00012   0.00005  -3.10753
   D19        3.11359   0.00058  -0.00008   0.00003  -0.00005   3.11354
   D20        0.03814  -0.00088  -0.00006   0.00005  -0.00001   0.03813
   D21       -3.11432  -0.00058   0.00009  -0.00013  -0.00004  -3.11436
   D22        0.03760  -0.00068   0.00004  -0.00005  -0.00001   0.03759
   D23       -0.03825   0.00087   0.00006  -0.00014  -0.00008  -0.03833
   D24        3.11367   0.00077   0.00002  -0.00006  -0.00005   3.11362
   D25       -1.04719   0.00425   0.00000   0.00000  -0.00000  -1.04720
   D26        2.19436   0.00197   0.00007  -0.00003   0.00003   2.19439
   D27        2.16189   0.00276   0.00003   0.00002   0.00004   2.16193
   D28       -0.87974   0.00047   0.00009  -0.00002   0.00007  -0.87967
   D29       -0.02096   0.00029   0.00007  -0.00004   0.00003  -0.02093
   D30        3.12679   0.00019   0.00002  -0.00003  -0.00001   3.12678
   D31        3.13099   0.00019   0.00002   0.00003   0.00006   3.13105
   D32       -0.00445   0.00010  -0.00003   0.00005   0.00002  -0.00442
   D33        0.05906  -0.00118   0.00015  -0.00013   0.00002   0.05908
   D34       -3.10025  -0.00117   0.00017  -0.00011   0.00006  -3.10019
   D35        3.09696   0.00118   0.00010  -0.00011  -0.00001   3.09694
   D36       -0.06235   0.00118   0.00012  -0.00009   0.00002  -0.06232
   D37       -0.00024  -0.00000  -0.00002  -0.00005  -0.00007  -0.00031
   D38        3.14127   0.00000  -0.00001  -0.00006  -0.00007   3.14120
   D39       -3.14092  -0.00000   0.00016  -0.00002   0.00014  -3.14078
   D40        0.00058   0.00000   0.00017  -0.00003   0.00014   0.00072
         Item               Value     Threshold  Converged?
 Maximum Force            0.000019     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.004711     0.001800     NO 
 RMS     Displacement     0.000862     0.001200     YES
 Predicted change in Energy=-2.339166D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:34:28 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.329548   -1.406440    0.126113
      2          6           0       -0.895034   -0.796966   -0.257783
      3          6           0       -1.060197    0.595774   -0.190519
      4          6           0       -0.005698    1.435419    0.251377
      5          6           0        1.209078    0.829216    0.662169
      6          1           0       -1.728298   -1.421041   -0.605735
      7          1           0       -2.016921    1.046690   -0.487001
      8          1           0        2.029798    1.458561    1.032384
      9          6           0       -0.190481    2.931443    0.367834
     10          6           0       -0.510613    3.734579   -0.656068
     11          1           0       -0.716437    3.341335   -1.659228
     12          1           0        0.050443    3.368387    1.350199
     13          1           0       -0.596897    4.820843   -0.531608
     14          6           0        0.556013   -2.886814    0.071850
     15          1           0        1.553301   -3.206997    0.409336
     16          6           0       -0.321721   -3.817822   -0.339195
     17          1           0       -1.329982   -3.567084   -0.688052
     18          1           0       -0.060878   -4.882531   -0.342425
     19          6           0        1.376040   -0.562834    0.588447
     20          1           0        2.328938   -1.013717    0.897905
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420717   0.000000
     3  C    2.457744   1.404111   0.000000
     4  C    2.864305   2.456360   1.418536   0.000000
     5  C    2.461521   2.813906   2.435402   1.418419   0.000000
     6  H    2.184158   1.097665   2.164787   3.444031   3.911446
     7  H    3.449590   2.170309   1.098430   2.177459   3.431465
     8  H    3.452594   3.912362   3.433360   2.180310   1.098506
     9  C    4.375624   3.845624   2.554117   1.511885   2.542588
    10  C    5.267613   4.565228   3.220384   2.522802   3.624391
    11  H    5.179082   4.372811   3.132632   2.790712   3.925204
    12  H    4.937131   4.563957   3.360762   2.224169   2.874580
    13  H    6.330083   5.632375   4.264059   3.524724   4.540896
    14  C    1.498579   2.565475   3.848298   4.362275   3.818881
    15  H    2.195402   3.499663   4.653092   4.899740   4.058747
    16  C    2.540753   3.075855   4.477418   5.295770   4.994100
    17  H    2.843464   2.836876   4.201156   5.259400   5.253321
    18  H    3.529189   4.170711   5.570776   6.346033   5.936839
    19  C    1.421467   2.434893   2.807919   2.452719   1.403964
    20  H    2.178865   3.431704   3.906580   3.444821   2.169346
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487388   0.000000
     8  H    5.009873   4.342131   0.000000
     9  C    4.717714   2.760238   2.746024   0.000000
    10  C    5.297707   3.085821   3.805892   1.340107   0.000000
    11  H    4.981358   2.886307   4.281520   2.133921   1.096966
    12  H    5.470669   3.611035   2.768806   1.101819   2.115180
    13  H    6.344027   4.032702   4.544286   2.131667   1.096771
    14  C    2.797444   4.733367   4.687958   5.873412   6.746140
    15  H    3.871550   5.625279   4.731032   6.381453   7.319856
    16  C    2.791784   5.153545   5.937262   6.787465   7.561404
    17  H    2.184246   4.668964   6.285311   6.681632   7.347562
    18  H    3.851174   6.245212   6.816926   7.847258   8.634536
    19  C    3.435041   3.906321   2.170372   3.835704   4.855515
    20  H    4.346034   5.004971   2.493938   4.710917   5.746668
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105718   0.000000
    13  H    1.864071   2.463712   0.000000
    14  C    6.588293   6.404477   7.816735   0.000000
    15  H    7.232656   6.810248   8.363907   1.100453   0.000000
    16  C    7.290528   7.391492   8.645188   1.343931   2.109292
    17  H    7.003276   7.359402   8.421355   2.144108   3.106002
    18  H    8.354382   8.423481   9.720010   2.129569   2.445022
    19  C    4.967196   4.218053   5.842173   2.517975   2.656144
    20  H    5.897433   4.959733   6.681775   2.708158   2.377138
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095975   0.000000
    18  H    1.096201   1.860238   0.000000
    19  C    3.786536   4.239991   4.646616   0.000000
    20  H    4.052087   4.735255   4.713529   1.098669   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.39D-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        1.426183    0.220322   -0.015708
      2          6           0        0.740756   -1.012925    0.150812
      3          6           0       -0.659603   -1.053243    0.245131
      4          6           0       -1.431115    0.134452    0.165178
      5          6           0       -0.749565    1.370706    0.027051
      6          1           0        1.311071   -1.948666    0.214037
      7          1           0       -1.169908   -2.016681    0.379014
      8          1           0       -1.325924    2.305099   -0.010828
      9          6           0       -2.935778    0.103647    0.309524
     10          6           0       -3.757694   -0.581949   -0.496885
     11          1           0       -3.378404   -1.223724   -1.301620
     12          1           0       -3.356477    0.770482    1.079167
     13          1           0       -4.847209   -0.543963   -0.376797
     14          6           0        2.917864    0.316440   -0.122422
     15          1           0        3.300256    1.341551   -0.240404
     16          6           0        3.791689   -0.704066   -0.088557
     17          1           0        3.477911   -1.747919    0.025794
     18          1           0        4.870705   -0.531306   -0.175364
     19          6           0        0.650218    1.409887   -0.073886
     20          1           0        1.160251    2.375502   -0.194419
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2174531           0.6931168           0.6083557
 Leave Link  202 at Wed Apr  4 10:34:28 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.7499288024 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=      5 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 Wed Apr  4 10:34:28 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:34:28 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:34:28 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000030    0.000003   -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 Wed Apr  4 10:34:28 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302601377007    
 DIIS: error= 6.75D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302601377007     IErMin= 1 ErrMin= 6.75D-05
 ErrMax= 6.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 4.63D-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=3.33D-05 MaxDP=6.58D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302602946147     Delta-E=       -0.000001569140 Rises=F Damp=F
 DIIS: error= 9.24D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302602946147     IErMin= 2 ErrMin= 9.24D-06
 ErrMax= 9.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 4.63D-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=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.28D-06 MaxDP=8.23D-05 DE=-1.57D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302602971569     Delta-E=       -0.000000025422 Rises=F Damp=F
 DIIS: error= 9.61D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302602971569     IErMin= 3 ErrMin= 9.61D-07
 ErrMax= 9.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-11 BMatP= 6.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-01 0.944D-01 0.918D+00
 Coeff:     -0.128D-01 0.944D-01 0.918D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.72D-07 MaxDP=6.47D-06 DE=-2.54D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302602971609     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302602971609     IErMin= 3 ErrMin= 9.61D-07
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 9.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-02 0.223D-01 0.552D+00 0.430D+00
 Coeff:     -0.425D-02 0.223D-01 0.552D+00 0.430D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.75D-07 MaxDP=4.69D-06 DE=-3.97D-11 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302602971765     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 3.99D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302602971765     IErMin= 5 ErrMin= 3.99D-07
 ErrMax= 3.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-12 BMatP= 9.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-02-0.118D-01 0.349D-01 0.179D+00 0.797D+00
 Coeff:      0.106D-02-0.118D-01 0.349D-01 0.179D+00 0.797D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=7.11D-08 MaxDP=1.38D-06 DE=-1.56D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302602971771     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302602971771     IErMin= 6 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 5.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-02-0.922D-02-0.217D-01 0.783D-01 0.499D+00 0.453D+00
 Coeff:      0.101D-02-0.922D-02-0.217D-01 0.783D-01 0.499D+00 0.453D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.82D-08 MaxDP=6.35D-07 DE=-5.68D-12 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302602971772     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 8.65D-09 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302602971772     IErMin= 7 ErrMin= 8.65D-09
 ErrMax= 8.65D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-15 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-03-0.239D-02-0.664D-02 0.187D-01 0.125D+00 0.127D+00
 Coeff-Com:  0.738D+00
 Coeff:      0.267D-03-0.239D-02-0.664D-02 0.187D-01 0.125D+00 0.127D+00
 Coeff:      0.738D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.99D-09 MaxDP=6.92D-08 DE=-1.59D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302602972     A.U. after    7 cycles
            NFock=  7  Conv=0.30D-08     -V/T= 2.0172
 KE= 3.758535405270D+02 PE=-1.776168301055D+03 EE= 5.722622287535D+02
 Leave Link  502 at Wed Apr  4 10:34:33 2018, MaxMem=    52428800 cpu:              20.1 elap:               5.1
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:34:33 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:34:33 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:34:35 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.02442357D-02 1.81914773D-02 7.60166484D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000020413    0.000000694   -0.000010499
      2        6           0.000010250   -0.000022188    0.000007072
      3        6           0.001275757    0.000484794   -0.003899361
      4        6          -0.004097897   -0.001009680    0.006243488
      5        6           0.000016501   -0.000013819   -0.000000802
      6        1          -0.000001603    0.000002550    0.000000794
      7        1          -0.000000431   -0.000001494   -0.000000456
      8        1          -0.000000799    0.000000900   -0.000000390
      9        6           0.007194073    0.001161719   -0.003249010
     10        6          -0.004388784   -0.000612069    0.000900319
     11        1           0.000000438   -0.000000534    0.000000412
     12        1           0.000000444   -0.000006684    0.000005062
     13        1           0.000000654    0.000001759   -0.000003490
     14        6           0.000003872   -0.000000933    0.000000728
     15        1          -0.000001069   -0.000000579    0.000001859
     16        6           0.000001141    0.000000862   -0.000003519
     17        1          -0.000000093   -0.000000005    0.000000293
     18        1          -0.000000237   -0.000000023    0.000000642
     19        6           0.000009546    0.000018122    0.000005973
     20        1          -0.000001350   -0.000003391    0.000000884
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007194073 RMS     0.001622602
 Leave Link  716 at Wed Apr  4 10:34:35 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004253427 RMS     0.000668524
 Search for a local minimum.
 Step number   7 out of a maximum of  100 on scan point     5 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41142D-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= -2.84D-08 DEPred=-2.34D-08 R= 1.21D+00
 Trust test= 1.21D+00 RLast= 3.69D-03 DXMaxT set to 1.88D+00
 ITU=  0  0  0  1  1  1  0
     Eigenvalues ---    0.00253   0.01265   0.01606   0.01822   0.01889
     Eigenvalues ---    0.01920   0.01938   0.01962   0.01984   0.02123
     Eigenvalues ---    0.02354   0.02662   0.02848   0.03446   0.04042
     Eigenvalues ---    0.04373   0.13563   0.14213   0.15608   0.15935
     Eigenvalues ---    0.16000   0.16002   0.16010   0.16018   0.16132
     Eigenvalues ---    0.16211   0.17115   0.18660   0.22009   0.22277
     Eigenvalues ---    0.22912   0.24102   0.25092   0.32540   0.33404
     Eigenvalues ---    0.33642   0.33793   0.33840   0.33882   0.33969
     Eigenvalues ---    0.34103   0.34128   0.34172   0.34251   0.35549
     Eigenvalues ---    0.39286   0.40147   0.42419   0.43547   0.46610
     Eigenvalues ---    0.47395   0.56422   0.606311000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     7    6    5    4    3    2
 RFO step:  Lambda=-4.45724192D-08.
 NNeg= 0 NGDIIS= 6 SimSw=  2.50D-01 Rises=F DC= -2.84D-08 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1584393128D-03 NUsed= 6 OKEnD=F EnDIS=F
 InvSVX:  RCond= 9.00D-09 Info=           0 Equed=N FErr=  3.30D-13 BErr=  7.00D-17
 DIIS inversion failure, remove point   6.
 InvSVX:  RCond= 1.19D-08 Info=           0 Equed=N FErr=  2.24D-13 BErr=  7.49D-17
 DIIS inversion failure, remove point   5.
 InvSVX:  RCond= 2.30D-08 Info=           0 Equed=N FErr=  1.38D-13 BErr=  6.87D-17
 DIIS inversion failure, remove point   4.
 InvSVX:  RCond= 3.36D-08 Info=           0 Equed=N FErr=  9.55D-14 BErr=  6.22D-17
 DIIS inversion failure, remove point   3.
 InvSVX:  RCond= 3.41D-06 Info=           0 Equed=N FErr=  1.98D-15 BErr=  7.83D-17
 RFO-DIIS uses    2 points instead of    6
 DidBck=F Rises=F RFO-DIIS coefs:    1.40047   -0.40047    0.00000    0.00000    0.00000
                  RFO-DIIS coefs:    0.00000
 Iteration  1 RMS(Cart)=  0.00033955 RMS(Int)=  0.00000034
 Iteration  2 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000033
 Iteration  1 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000035
 ITry= 1 IFail=0 DXMaxC= 1.86D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68477   0.00001   0.00002  -0.00003  -0.00001   2.68475
    R2        2.83190   0.00000  -0.00000   0.00001   0.00000   2.83191
    R3        2.68618   0.00003  -0.00003   0.00004   0.00001   2.68620
    R4        2.65338   0.00001  -0.00002   0.00004   0.00002   2.65340
    R5        2.07429  -0.00000   0.00000  -0.00000  -0.00000   2.07429
    R6        2.68064  -0.00003   0.00002  -0.00004  -0.00003   2.68062
    R7        2.07573  -0.00000  -0.00000   0.00000   0.00000   2.07573
    R8        2.68042  -0.00000  -0.00002   0.00004   0.00002   2.68044
    R9        2.85705   0.00001   0.00001   0.00003   0.00003   2.85708
   R10        2.07588  -0.00000   0.00000  -0.00000  -0.00000   2.07587
   R11        2.65311  -0.00001   0.00002  -0.00003  -0.00001   2.65310
   R12        2.53243  -0.00000  -0.00001   0.00000  -0.00001   2.53243
   R13        2.08214   0.00000  -0.00000   0.00000   0.00000   2.08214
   R14        2.07297  -0.00000   0.00000   0.00000   0.00000   2.07297
   R15        2.07260   0.00000   0.00000  -0.00000   0.00000   2.07260
   R16        2.07955  -0.00000   0.00000  -0.00000   0.00000   2.07955
   R17        2.53966  -0.00000  -0.00000   0.00000   0.00000   2.53966
   R18        2.07109  -0.00000   0.00000  -0.00000  -0.00000   2.07109
   R19        2.07152  -0.00000   0.00000  -0.00000  -0.00000   2.07152
   R20        2.07618   0.00000   0.00000  -0.00000   0.00000   2.07619
    A1        2.14629  -0.00000  -0.00001   0.00002   0.00000   2.14630
    A2        2.05767   0.00002  -0.00000   0.00001   0.00001   2.05767
    A3        2.07920  -0.00001   0.00002  -0.00003  -0.00001   2.07920
    A4        2.11059  -0.00000   0.00000  -0.00000  -0.00000   2.11059
    A5        2.08987   0.00001  -0.00002   0.00003   0.00001   2.08988
    A6        2.08270  -0.00000   0.00002  -0.00003  -0.00001   2.08269
    A7        2.11133  -0.00004  -0.00000  -0.00001  -0.00001   2.11133
    A8        2.09060   0.00002   0.00002  -0.00002  -0.00000   2.09060
    A9        2.08124   0.00002  -0.00002   0.00002   0.00001   2.08125
   A10        2.06450   0.00008   0.00000   0.00001   0.00001   2.06452
   A11        2.11629   0.00000   0.00000   0.00001   0.00002   2.11631
   A12        2.10048  -0.00000  -0.00000  -0.00003  -0.00003   2.10045
   A13        2.08589   0.00002   0.00001  -0.00001   0.00000   2.08589
   A14        2.10644  -0.00004  -0.00000  -0.00001  -0.00001   2.10643
   A15        2.09081   0.00002  -0.00001   0.00002   0.00000   2.09082
   A16        2.16925   0.00006  -0.00001   0.00003   0.00002   2.16927
   A17        2.02012  -0.00007   0.00001  -0.00007  -0.00006   2.02006
   A18        2.08953   0.00020   0.00000   0.00004   0.00005   2.08957
   A19        2.12785  -0.00000  -0.00000  -0.00001  -0.00001   2.12784
   A20        2.12428   0.00001  -0.00001   0.00003   0.00002   2.12431
   A21        2.03092  -0.00000   0.00001  -0.00002  -0.00001   2.03092
   A22        1.99684   0.00000   0.00000   0.00000   0.00000   1.99684
   A23        2.21019  -0.00000   0.00001  -0.00001  -0.00000   2.21019
   A24        2.07616  -0.00000  -0.00001   0.00000  -0.00000   2.07615
   A25        2.14089   0.00000   0.00000  -0.00000   0.00000   2.14089
   A26        2.11571  -0.00000  -0.00000   0.00000  -0.00000   2.11570
   A27        2.02659   0.00000   0.00000  -0.00000  -0.00000   2.02659
   A28        2.11527  -0.00000   0.00000  -0.00001  -0.00000   2.11526
   A29        2.07897  -0.00000   0.00001  -0.00002  -0.00001   2.07896
   A30        2.08893   0.00000  -0.00001   0.00003   0.00001   2.08895
    D1       -3.14083   0.00002   0.00005  -0.00002   0.00003  -3.14079
    D2        0.00827  -0.00008   0.00008  -0.00003   0.00005   0.00832
    D3        0.00771  -0.00012   0.00002   0.00004   0.00006   0.00777
    D4       -3.12638  -0.00021   0.00004   0.00003   0.00008  -3.12630
    D5       -3.13344  -0.00006   0.00068   0.00004   0.00072  -3.13273
    D6        0.00922  -0.00006   0.00076   0.00003   0.00079   0.01001
    D7        0.00113   0.00007   0.00071  -0.00002   0.00069   0.00181
    D8       -3.13940   0.00007   0.00079  -0.00003   0.00076  -3.13864
    D9       -0.00214   0.00012  -0.00002  -0.00006  -0.00008  -0.00221
   D10        3.13337   0.00021  -0.00000  -0.00005  -0.00006   3.13331
   D11       -3.13706  -0.00001  -0.00005  -0.00000  -0.00005  -3.13711
   D12       -0.00156   0.00008  -0.00003   0.00000  -0.00003  -0.00159
   D13        0.00973  -0.00029  -0.00001  -0.00003  -0.00004   0.00969
   D14       -3.13595  -0.00019   0.00001  -0.00002  -0.00001  -3.13596
   D15       -3.13934  -0.00019  -0.00004  -0.00002  -0.00006  -3.13939
   D16       -0.00183  -0.00010  -0.00001  -0.00001  -0.00002  -0.00186
   D17       -0.03212   0.00068   0.00000   0.00003   0.00003  -0.03208
   D18       -3.10753  -0.00079   0.00002   0.00000   0.00002  -3.10751
   D19        3.11354   0.00058  -0.00002   0.00002   0.00000   3.11355
   D20        0.03813  -0.00088  -0.00000  -0.00001  -0.00001   0.03812
   D21       -3.11436  -0.00058  -0.00002   0.00001  -0.00000  -3.11437
   D22        0.03759  -0.00068  -0.00000  -0.00005  -0.00005   0.03754
   D23       -0.03833   0.00087  -0.00003   0.00004   0.00001  -0.03832
   D24        3.11362   0.00077  -0.00002  -0.00002  -0.00004   3.11359
   D25       -1.04720   0.00425  -0.00000   0.00000   0.00000  -1.04720
   D26        2.19439   0.00197   0.00001  -0.00006  -0.00005   2.19434
   D27        2.16193   0.00276   0.00002  -0.00003  -0.00001   2.16191
   D28       -0.87967   0.00047   0.00003  -0.00009  -0.00006  -0.87973
   D29       -0.02093   0.00029   0.00001   0.00006   0.00008  -0.02086
   D30        3.12678   0.00020  -0.00000   0.00006   0.00006   3.12684
   D31        3.13105   0.00019   0.00002   0.00000   0.00003   3.13107
   D32       -0.00442   0.00010   0.00001  -0.00000   0.00001  -0.00442
   D33        0.05908  -0.00118   0.00001  -0.00002  -0.00001   0.05907
   D34       -3.10019  -0.00117   0.00002   0.00001   0.00003  -3.10016
   D35        3.09694   0.00118  -0.00001   0.00004   0.00004   3.09698
   D36       -0.06232   0.00118   0.00001   0.00007   0.00008  -0.06225
   D37       -0.00031  -0.00000  -0.00003   0.00000  -0.00002  -0.00033
   D38        3.14120   0.00000  -0.00003   0.00001  -0.00001   3.14118
   D39       -3.14078  -0.00000   0.00006  -0.00001   0.00005  -3.14074
   D40        0.00072   0.00000   0.00006   0.00000   0.00006   0.00078
         Item               Value     Threshold  Converged?
 Maximum Force            0.000015     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.001861     0.001800     NO 
 RMS     Displacement     0.000339     0.001200     YES
 Predicted change in Energy=-7.199028D-09
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:34:35 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.329478   -1.406450    0.126284
      2          6           0       -0.895140   -0.796988   -0.257488
      3          6           0       -1.060264    0.595772   -0.190330
      4          6           0       -0.005700    1.435414    0.251373
      5          6           0        1.209132    0.829226    0.662052
      6          1           0       -1.728479   -1.421071   -0.605244
      7          1           0       -2.017019    1.046682   -0.486721
      8          1           0        2.029907    1.458587    1.032116
      9          6           0       -0.190411    2.931471    0.367755
     10          6           0       -0.510635    3.734568   -0.656143
     11          1           0       -0.716593    3.341272   -1.659256
     12          1           0        0.050622    3.368407    1.350099
     13          1           0       -0.596832    4.820848   -0.531756
     14          6           0        0.555921   -2.886831    0.072092
     15          1           0        1.553002   -3.207068    0.410137
     16          6           0       -0.321586   -3.817784   -0.339564
     17          1           0       -1.329621   -3.566994   -0.689037
     18          1           0       -0.060775   -4.882502   -0.342691
     19          6           0        1.376042   -0.562832    0.588456
     20          1           0        2.328950   -1.013728    0.897866
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420709   0.000000
     3  C    2.457747   1.404121   0.000000
     4  C    2.864294   2.456351   1.418522   0.000000
     5  C    2.461520   2.813909   2.435408   1.418428   0.000000
     6  H    2.184155   1.097664   2.164791   3.444019   3.911449
     7  H    3.449591   2.170318   1.098430   2.177452   3.431474
     8  H    3.452596   3.912364   3.433362   2.180319   1.098505
     9  C    4.375632   3.845645   2.554133   1.511903   2.542591
    10  C    5.267642   4.565279   3.220421   2.522827   3.624397
    11  H    5.179119   4.372874   3.132670   2.790728   3.925209
    12  H    4.937078   4.563915   3.360728   2.224148   2.874543
    13  H    6.330111   5.632433   4.264107   3.524754   4.540896
    14  C    1.498581   2.565472   3.848304   4.362266   3.818876
    15  H    2.195406   3.499658   4.653097   4.899735   4.058741
    16  C    2.540754   3.075859   4.477431   5.295760   4.994099
    17  H    2.843468   2.836889   4.201176   5.259393   5.253327
    18  H    3.529189   4.170713   5.570788   6.346023   5.936834
    19  C    1.421475   2.434896   2.807928   2.452718   1.403959
    20  H    2.178866   3.431702   3.906588   3.444829   2.169350
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487390   0.000000
     8  H    5.009874   4.342135   0.000000
     9  C    4.717733   2.760264   2.746011   0.000000
    10  C    5.297768   3.085875   3.805872   1.340103   0.000000
    11  H    4.981442   2.886363   4.281501   2.133912   1.096967
    12  H    5.470618   3.611018   2.768771   1.101821   2.115205
    13  H    6.344098   4.032777   4.544255   2.131676   1.096771
    14  C    2.797449   4.733373   4.687957   5.873421   6.746170
    15  H    3.871550   5.625282   4.731029   6.381454   7.319964
    16  C    2.791803   5.153560   5.937264   6.787485   7.561348
    17  H    2.184283   4.668989   6.285320   6.681666   7.347423
    18  H    3.851191   6.245227   6.816924   7.847275   8.634496
    19  C    3.435047   3.906329   2.170370   3.835706   4.855536
    20  H    4.346032   5.004979   2.493951   4.710923   5.746696
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105733   0.000000
    13  H    1.864067   2.463770   0.000000
    14  C    6.588333   6.404423   7.816764   0.000000
    15  H    7.232856   6.810106   8.363994   1.100453   0.000000
    16  C    7.290384   7.391538   8.645152   1.343931   2.109290
    17  H    7.002947   7.359547   8.421259   2.144109   3.106001
    18  H    8.354274   8.423505   9.719985   2.129568   2.445016
    19  C    4.967228   4.217995   5.842185   2.517976   2.656143
    20  H    5.897477   4.959678   6.681789   2.708145   2.377124
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095975   0.000000
    18  H    1.096201   1.860238   0.000000
    19  C    3.786538   4.239998   4.646614   0.000000
    20  H    4.052074   4.735247   4.713510   1.098670   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 9.02D-06
 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        1.426189    0.220330   -0.015546
      2          6           0        0.740772   -1.012897    0.151097
      3          6           0       -0.659605   -1.053224    0.245305
      4          6           0       -1.431109    0.134447    0.165160
      5          6           0       -0.749568    1.370703    0.026912
      6          1           0        1.311089   -1.948623    0.214524
      7          1           0       -1.169906   -2.016650    0.379281
      8          1           0       -1.325938    2.305083   -0.011120
      9          6           0       -2.935800    0.103678    0.309410
     10          6           0       -3.757686   -0.581997   -0.496957
     11          1           0       -3.378355   -1.223870   -1.301595
     12          1           0       -3.356480    0.770597    1.078993
     13          1           0       -4.847210   -0.543962   -0.376968
     14          6           0        2.917876    0.316455   -0.122189
     15          1           0        3.300311    1.341619   -0.239571
     16          6           0        3.791660   -0.704109   -0.088983
     17          1           0        3.477843   -1.748021    0.024709
     18          1           0        4.870682   -0.531334   -0.175684
     19          6           0        0.650219    1.409891   -0.073892
     20          1           0        1.160267    2.375493   -0.194469
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2173462           0.6931160           0.6083556
 Leave Link  202 at Wed Apr  4 10:34:35 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.7493625171 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=      5 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 Wed Apr  4 10:34:35 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:34:35 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:34:35 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000008    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:34:36 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302602728069    
 DIIS: error= 2.71D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302602728069     IErMin= 1 ErrMin= 2.71D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 7.26D-08
 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=1.33D-05 MaxDP=2.63D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302602976274     Delta-E=       -0.000000248205 Rises=F Damp=F
 DIIS: error= 3.58D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302602976274     IErMin= 2 ErrMin= 3.58D-06
 ErrMax= 3.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 7.26D-08
 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=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=3.31D-05 DE=-2.48D-07 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302602980264     Delta-E=       -0.000000003990 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302602980264     IErMin= 3 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-11 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-01 0.289D+00 0.743D+00
 Coeff:     -0.320D-01 0.289D+00 0.743D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.88D-07 MaxDP=7.93D-06 DE=-3.99D-09 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302602980252     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -382.302602980264     IErMin= 3 ErrMin= 1.26D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 8.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.512D-02 0.285D-01 0.525D+00 0.452D+00
 Coeff:     -0.512D-02 0.285D-01 0.525D+00 0.452D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.13D-07 MaxDP=4.51D-06 DE= 1.23D-11 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302602980383     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302602980383     IErMin= 5 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-13 BMatP= 8.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-03-0.652D-02 0.111D+00 0.127D+00 0.768D+00
 Coeff:      0.183D-03-0.652D-02 0.111D+00 0.127D+00 0.768D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.37D-08 MaxDP=8.27D-07 DE=-1.31D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302602980379     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.302602980383     IErMin= 5 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-13 BMatP= 7.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-02-0.921D-02-0.177D-01 0.444D-02 0.493D+00 0.529D+00
 Coeff:      0.101D-02-0.921D-02-0.177D-01 0.444D-02 0.493D+00 0.529D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=4.36D-07 DE= 3.30D-12 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302602980383     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.04D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302602980383     IErMin= 7 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-15 BMatP= 5.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.523D-03-0.470D-02-0.106D-01 0.517D-03 0.244D+00 0.274D+00
 Coeff-Com:  0.496D+00
 Coeff:      0.523D-03-0.470D-02-0.106D-01 0.517D-03 0.244D+00 0.274D+00
 Coeff:      0.496D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.31D-09 MaxDP=4.22D-08 DE=-3.52D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302602980     A.U. after    7 cycles
            NFock=  7  Conv=0.23D-08     -V/T= 2.0172
 KE= 3.758535223118D+02 PE=-1.776167166628D+03 EE= 5.722616788183D+02
 Leave Link  502 at Wed Apr  4 10:34:41 2018, MaxMem=    52428800 cpu:              20.2 elap:               5.1
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:34:41 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:34:41 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:34:42 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.02468761D-02 1.81977049D-02 7.60866324D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000016566   -0.000001149   -0.000004779
      2        6           0.000007706   -0.000014256    0.000002323
      3        6           0.001271144    0.000474016   -0.003897958
      4        6          -0.004085481   -0.000993910    0.006240682
      5        6           0.000009086   -0.000013347    0.000002255
      6        1          -0.000001165    0.000001610   -0.000000312
      7        1          -0.000000512   -0.000001744    0.000000227
      8        1          -0.000000862    0.000001436   -0.000000125
      9        6           0.007191944    0.001146242   -0.003241919
     10        6          -0.004385961   -0.000611107    0.000896553
     11        1           0.000001041   -0.000000182    0.000000643
     12        1           0.000001281   -0.000001404    0.000001203
     13        1          -0.000001025    0.000000939   -0.000001268
     14        6           0.000002939   -0.000000858    0.000000537
     15        1          -0.000000361    0.000000103    0.000000186
     16        6           0.000000358    0.000000582   -0.000000731
     17        1          -0.000000063    0.000000354   -0.000000064
     18        1          -0.000000183   -0.000000075    0.000000030
     19        6           0.000007536    0.000014823    0.000002917
     20        1          -0.000000858   -0.000002073   -0.000000400
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007191944 RMS     0.001620816
 Leave Link  716 at Wed Apr  4 10:34:43 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004251945 RMS     0.000668289
 Search for a local minimum.
 Step number   8 out of a maximum of  100 on scan point     5 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23914D-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    8
 DE= -8.61D-09 DEPred=-7.20D-09 R= 1.20D+00
 Trust test= 1.20D+00 RLast= 1.50D-03 DXMaxT set to 1.88D+00
 ITU=  0  0  0  0  1  1  1  0
     Eigenvalues ---    0.00237   0.01266   0.01616   0.01828   0.01892
     Eigenvalues ---    0.01928   0.01942   0.01976   0.01985   0.02125
     Eigenvalues ---    0.02356   0.02670   0.02849   0.03527   0.04040
     Eigenvalues ---    0.04384   0.13367   0.14216   0.14538   0.15937
     Eigenvalues ---    0.16000   0.16002   0.16011   0.16031   0.16093
     Eigenvalues ---    0.16240   0.17182   0.18441   0.22023   0.22262
     Eigenvalues ---    0.22919   0.23896   0.24943   0.32406   0.33079
     Eigenvalues ---    0.33640   0.33771   0.33838   0.33885   0.33972
     Eigenvalues ---    0.34103   0.34128   0.34167   0.34260   0.35348
     Eigenvalues ---    0.37521   0.39951   0.41093   0.43345   0.45556
     Eigenvalues ---    0.47124   0.56422   0.611741000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     8    7    6    5    4    3    2
 RFO step:  Lambda=-4.17190924D-08.
 NNeg= 0 NGDIIS= 7 SimSw=  2.50D-01 Rises=F DC= -8.61D-09 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.4459922163D-04 NUsed= 7 OKEnD=F EnDIS=F
 InvSVX:  RCond= 1.53D-09 Info=           0 Equed=N FErr=  5.55D-13 BErr=  4.85D-17
 DIIS inversion failure, remove point   7.
 InvSVX:  RCond= 2.86D-09 Info=           0 Equed=N FErr=  2.97D-13 BErr=  7.16D-17
 DIIS inversion failure, remove point   6.
 InvSVX:  RCond= 3.42D-09 Info=           0 Equed=N FErr=  2.24D-13 BErr=  4.64D-17
 DIIS inversion failure, remove point   5.
 InvSVX:  RCond= 4.97D-09 Info=           0 Equed=N FErr=  1.42D-13 BErr=  4.46D-17
 DIIS inversion failure, remove point   4.
 InvSVX:  RCond= 7.71D-09 Info=           0 Equed=N FErr=  4.12D-14 BErr=  5.77D-17
 DIIS inversion failure, remove point   3.
 InvSVX:  RCond= 5.65D-07 Info=           0 Equed=N FErr=  1.51D-15 BErr=  0.00D+00
 RFO-DIIS uses    2 points instead of    7
 DidBck=F Rises=F RFO-DIIS coefs:    1.27166   -0.27166    0.00000    0.00000    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00009417 RMS(Int)=  0.00000033
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000033
 Iteration  1 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000038
 ITry= 1 IFail=0 DXMaxC= 4.97D-04 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68475   0.00001  -0.00000  -0.00002  -0.00002   2.68473
    R2        2.83191   0.00000   0.00000   0.00000   0.00000   2.83191
    R3        2.68620   0.00003   0.00000   0.00002   0.00002   2.68622
    R4        2.65340   0.00001   0.00001   0.00002   0.00003   2.65343
    R5        2.07429   0.00000  -0.00000   0.00000   0.00000   2.07429
    R6        2.68062  -0.00002  -0.00001  -0.00002  -0.00002   2.68060
    R7        2.07573  -0.00000   0.00000  -0.00000  -0.00000   2.07573
    R8        2.68044  -0.00001   0.00000   0.00002   0.00002   2.68046
    R9        2.85708   0.00001   0.00001   0.00001   0.00002   2.85710
   R10        2.07587   0.00000  -0.00000   0.00000   0.00000   2.07587
   R11        2.65310  -0.00001  -0.00000  -0.00002  -0.00002   2.65308
   R12        2.53243  -0.00000  -0.00000  -0.00001  -0.00001   2.53242
   R13        2.08214   0.00000   0.00000   0.00000   0.00000   2.08214
   R14        2.07297  -0.00000   0.00000  -0.00000  -0.00000   2.07297
   R15        2.07260   0.00000   0.00000   0.00000   0.00000   2.07260
   R16        2.07955  -0.00000   0.00000  -0.00000  -0.00000   2.07955
   R17        2.53966  -0.00000   0.00000  -0.00000  -0.00000   2.53966
   R18        2.07109   0.00000  -0.00000   0.00000   0.00000   2.07109
   R19        2.07152   0.00000  -0.00000   0.00000   0.00000   2.07152
   R20        2.07619  -0.00000   0.00000  -0.00000   0.00000   2.07619
    A1        2.14630  -0.00001   0.00000   0.00001   0.00001   2.14631
    A2        2.05767   0.00002   0.00000   0.00000   0.00000   2.05768
    A3        2.07920  -0.00001  -0.00000  -0.00001  -0.00002   2.07918
    A4        2.11059  -0.00000  -0.00000  -0.00000  -0.00000   2.11059
    A5        2.08988   0.00001   0.00000   0.00001   0.00002   2.08990
    A6        2.08269  -0.00000  -0.00000  -0.00001  -0.00001   2.08268
    A7        2.11133  -0.00004  -0.00000   0.00000  -0.00000   2.11133
    A8        2.09060   0.00002  -0.00000  -0.00001  -0.00001   2.09059
    A9        2.08125   0.00002   0.00000   0.00001   0.00001   2.08127
   A10        2.06452   0.00008   0.00000   0.00000   0.00000   2.06452
   A11        2.11631   0.00000   0.00000   0.00001   0.00001   2.11632
   A12        2.10045   0.00000  -0.00001  -0.00001  -0.00001   2.10044
   A13        2.08589   0.00002   0.00000  -0.00001  -0.00001   2.08588
   A14        2.10643  -0.00004  -0.00000  -0.00000  -0.00000   2.10643
   A15        2.09082   0.00002   0.00000   0.00001   0.00001   2.09083
   A16        2.16927   0.00006   0.00000   0.00001   0.00001   2.16928
   A17        2.02006  -0.00006  -0.00002  -0.00001  -0.00003   2.02004
   A18        2.08957   0.00020   0.00001   0.00001   0.00002   2.08959
   A19        2.12784  -0.00000  -0.00000  -0.00001  -0.00001   2.12783
   A20        2.12431   0.00000   0.00001   0.00001   0.00002   2.12432
   A21        2.03092  -0.00000  -0.00000  -0.00000  -0.00001   2.03091
   A22        1.99684   0.00000   0.00000   0.00000   0.00000   1.99684
   A23        2.21019  -0.00000  -0.00000  -0.00001  -0.00001   2.21018
   A24        2.07615   0.00000  -0.00000   0.00000   0.00000   2.07616
   A25        2.14089  -0.00000   0.00000  -0.00000  -0.00000   2.14089
   A26        2.11570   0.00000  -0.00000   0.00000   0.00000   2.11570
   A27        2.02659   0.00000  -0.00000   0.00000   0.00000   2.02659
   A28        2.11526  -0.00000  -0.00000   0.00000  -0.00000   2.11526
   A29        2.07896  -0.00000  -0.00000  -0.00001  -0.00002   2.07894
   A30        2.08895   0.00000   0.00000   0.00001   0.00002   2.08896
    D1       -3.14079   0.00002   0.00001   0.00003   0.00003  -3.14076
    D2        0.00832  -0.00008   0.00001   0.00002   0.00003   0.00835
    D3        0.00777  -0.00012   0.00002  -0.00001   0.00001   0.00778
    D4       -3.12630  -0.00021   0.00002  -0.00002   0.00000  -3.12630
    D5       -3.13273  -0.00007   0.00019  -0.00002   0.00018  -3.13255
    D6        0.01001  -0.00007   0.00021  -0.00002   0.00020   0.01021
    D7        0.00181   0.00007   0.00019   0.00002   0.00021   0.00202
    D8       -3.13864   0.00007   0.00021   0.00002   0.00023  -3.13841
    D9       -0.00221   0.00012  -0.00002   0.00003   0.00000  -0.00221
   D10        3.13331   0.00021  -0.00002   0.00002   0.00000   3.13331
   D11       -3.13711  -0.00001  -0.00001  -0.00001  -0.00002  -3.13713
   D12       -0.00159   0.00008  -0.00001  -0.00002  -0.00002  -0.00161
   D13        0.00969  -0.00029  -0.00001  -0.00001  -0.00002   0.00967
   D14       -3.13596  -0.00019  -0.00000   0.00001   0.00001  -3.13595
   D15       -3.13939  -0.00019  -0.00002   0.00000  -0.00001  -3.13940
   D16       -0.00186  -0.00010  -0.00001   0.00002   0.00002  -0.00184
   D17       -0.03208   0.00068   0.00001   0.00001   0.00002  -0.03206
   D18       -3.10751  -0.00079   0.00001   0.00001   0.00002  -3.10749
   D19        3.11355   0.00058   0.00000  -0.00001  -0.00001   3.11354
   D20        0.03812  -0.00088  -0.00000  -0.00001  -0.00001   0.03811
   D21       -3.11437  -0.00058  -0.00000  -0.00001  -0.00001  -3.11437
   D22        0.03754  -0.00068  -0.00001   0.00001  -0.00001   0.03753
   D23       -0.03832   0.00087   0.00000  -0.00001  -0.00000  -0.03832
   D24        3.11359   0.00077  -0.00001   0.00001  -0.00000   3.11358
   D25       -1.04720   0.00425   0.00000   0.00000   0.00000  -1.04719
   D26        2.19434   0.00197  -0.00001   0.00001  -0.00001   2.19433
   D27        2.16191   0.00276  -0.00000   0.00000  -0.00000   2.16191
   D28       -0.87973   0.00047  -0.00002   0.00001  -0.00001  -0.87975
   D29       -0.02086   0.00029   0.00002  -0.00003  -0.00001  -0.02086
   D30        3.12684   0.00019   0.00002  -0.00002  -0.00000   3.12684
   D31        3.13107   0.00019   0.00001  -0.00001  -0.00000   3.13107
   D32       -0.00442   0.00010   0.00000  -0.00000  -0.00000  -0.00442
   D33        0.05907  -0.00118  -0.00000  -0.00002  -0.00002   0.05905
   D34       -3.10016  -0.00118   0.00001  -0.00002  -0.00001  -3.10017
   D35        3.09698   0.00118   0.00001  -0.00002  -0.00001   3.09697
   D36       -0.06225   0.00118   0.00002  -0.00002  -0.00000  -0.06225
   D37       -0.00033  -0.00000  -0.00001   0.00000  -0.00000  -0.00034
   D38        3.14118   0.00000  -0.00000   0.00000  -0.00000   3.14118
   D39       -3.14074  -0.00000   0.00001   0.00000   0.00002  -3.14072
   D40        0.00078   0.00000   0.00002   0.00000   0.00002   0.00080
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.000497     0.001800     YES
 RMS     Displacement     0.000094     0.001200     YES
 Predicted change in Energy=-3.091084D-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)                 1.4986         -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)                  1.0977         -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)                  1.4184         -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)                1.1005         -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)                1.0987         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9738         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8959         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1291         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.928          -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7414         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3292         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9701         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.7825         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.247          -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.2882         -DE/DX =    0.0001              !
 ! A11   A(3,4,9)              121.2554         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              120.3469         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.5127         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.6896         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7951         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             124.2898         -DE/DX =    0.0001              !
 ! A17   A(4,9,12)             115.7411         -DE/DX =   -0.0001              !
 ! A18   A(10,9,12)            119.7238         -DE/DX =    0.0002              !
 ! A19   A(9,10,11)            121.9162         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.7137         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.3629         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4106         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6346         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9547         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6639         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2208         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1153         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1958         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1156         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6878         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)          -179.9543         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.4767         -DE/DX =   -0.0001              !
 ! D3    D(19,1,2,3)             0.4451         -DE/DX =   -0.0001              !
 ! D4    D(19,1,2,6)          -179.1239         -DE/DX =   -0.0002              !
 ! D5    D(2,1,14,15)         -179.492          -DE/DX =   -0.0001              !
 ! D6    D(2,1,14,16)            0.5734         -DE/DX =   -0.0001              !
 ! D7    D(19,1,14,15)           0.1039         -DE/DX =    0.0001              !
 ! D8    D(19,1,14,16)        -179.8307         -DE/DX =    0.0001              !
 ! D9    D(2,1,19,5)            -0.1268         -DE/DX =    0.0001              !
 ! D10   D(2,1,19,20)          179.5254         -DE/DX =    0.0002              !
 ! D11   D(14,1,19,5)         -179.7433         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.091          -DE/DX =    0.0001              !
 ! D13   D(1,2,3,4)              0.5554         -DE/DX =   -0.0003              !
 ! D14   D(1,2,3,7)           -179.6771         -DE/DX =   -0.0002              !
 ! D15   D(6,2,3,4)           -179.8739         -DE/DX =   -0.0002              !
 ! D16   D(6,2,3,7)             -0.1064         -DE/DX =   -0.0001              !
 ! D17   D(2,3,4,5)             -1.8381         -DE/DX =    0.0007              !
 ! D18   D(2,3,4,9)           -178.0471         -DE/DX =   -0.0008              !
 ! D19   D(7,3,4,5)            178.3931         -DE/DX =    0.0006              !
 ! D20   D(7,3,4,9)              2.1841         -DE/DX =   -0.0009              !
 ! D21   D(3,4,5,8)           -178.44           -DE/DX =   -0.0006              !
 ! D22   D(3,4,5,19)             2.1506         -DE/DX =   -0.0007              !
 ! D23   D(9,4,5,8)             -2.1953         -DE/DX =    0.0009              !
 ! D24   D(9,4,5,19)           178.3953         -DE/DX =    0.0008              !
 ! D25   D(3,4,9,10)           -59.9999         -DE/DX =    0.0043              !
 ! D26   D(3,4,9,12)           125.7266         -DE/DX =    0.002               !
 ! D27   D(5,4,9,10)           123.8686         -DE/DX =    0.0028              !
 ! D28   D(5,4,9,12)           -50.405          -DE/DX =    0.0005              !
 ! D29   D(4,5,19,1)            -1.195          -DE/DX =    0.0003              !
 ! D30   D(4,5,19,20)          179.1546         -DE/DX =    0.0002              !
 ! D31   D(8,5,19,1)           179.3973         -DE/DX =    0.0002              !
 ! D32   D(8,5,19,20)           -0.2531         -DE/DX =    0.0001              !
 ! D33   D(4,9,10,11)            3.3843         -DE/DX =   -0.0012              !
 ! D34   D(4,9,10,13)         -177.626          -DE/DX =   -0.0012              !
 ! D35   D(12,9,10,11)         177.4439         -DE/DX =    0.0012              !
 ! D36   D(12,9,10,13)          -3.5665         -DE/DX =    0.0012              !
 ! D37   D(1,14,16,17)          -0.019          -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         179.9765         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -179.9509         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0445         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02741457 RMS(Int)=  0.04691144
 Iteration  2 RMS(Cart)=  0.01203902 RMS(Int)=  0.04415967
 Iteration  3 RMS(Cart)=  0.00540098 RMS(Int)=  0.04317299
 Iteration  4 RMS(Cart)=  0.00243408 RMS(Int)=  0.04278340
 Iteration  5 RMS(Cart)=  0.00109786 RMS(Int)=  0.04261926
 Iteration  6 RMS(Cart)=  0.00049529 RMS(Int)=  0.04254759
 Iteration  7 RMS(Cart)=  0.00022346 RMS(Int)=  0.04251575
 Iteration  8 RMS(Cart)=  0.00010083 RMS(Int)=  0.04250148
 Iteration  9 RMS(Cart)=  0.00004549 RMS(Int)=  0.04249506
 Iteration 10 RMS(Cart)=  0.00002053 RMS(Int)=  0.04249217
 Iteration 11 RMS(Cart)=  0.00000926 RMS(Int)=  0.04249087
 Iteration 12 RMS(Cart)=  0.00000418 RMS(Int)=  0.04249028
 Iteration 13 RMS(Cart)=  0.00000189 RMS(Int)=  0.04249001
 Iteration 14 RMS(Cart)=  0.00000085 RMS(Int)=  0.04248989
 Iteration  1 RMS(Cart)=  0.02681077 RMS(Int)=  0.03038932
 Iteration  2 RMS(Cart)=  0.02655644 RMS(Int)=  0.02832714
 Iteration  3 RMS(Cart)=  0.02383752 RMS(Int)=  0.03217231
 Iteration  4 RMS(Cart)=  0.01306660 RMS(Int)=  0.03609154
 Iteration  5 RMS(Cart)=  0.00717005 RMS(Int)=  0.03862940
 Iteration  6 RMS(Cart)=  0.00393499 RMS(Int)=  0.04011618
 Iteration  7 RMS(Cart)=  0.00215942 RMS(Int)=  0.04095719
 Iteration  8 RMS(Cart)=  0.00118495 RMS(Int)=  0.04142576
 Iteration  9 RMS(Cart)=  0.00065018 RMS(Int)=  0.04168492
 Iteration 10 RMS(Cart)=  0.00035674 RMS(Int)=  0.04182772
 Iteration 11 RMS(Cart)=  0.00019573 RMS(Int)=  0.04190626
 Iteration 12 RMS(Cart)=  0.00010739 RMS(Int)=  0.04194940
 Iteration 13 RMS(Cart)=  0.00005892 RMS(Int)=  0.04197309
 Iteration 14 RMS(Cart)=  0.00003233 RMS(Int)=  0.04198609
 Iteration 15 RMS(Cart)=  0.00001774 RMS(Int)=  0.04199322
 Iteration 16 RMS(Cart)=  0.00000973 RMS(Int)=  0.04199714
 Iteration 17 RMS(Cart)=  0.00000534 RMS(Int)=  0.04199929
 Iteration 18 RMS(Cart)=  0.00000293 RMS(Int)=  0.04200046
 Iteration 19 RMS(Cart)=  0.00000161 RMS(Int)=  0.04200111
 Iteration 20 RMS(Cart)=  0.00000088 RMS(Int)=  0.04200147
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:34:43 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.341141   -1.402327    0.147522
      2          6           0       -0.837617   -0.753579   -0.308282
      3          6           0       -0.963631    0.643483   -0.243690
      4          6           0        0.068777    1.447027    0.306843
      5          6           0        1.260258    0.804796    0.732509
      6          1           0       -1.662388   -1.349145   -0.721069
      7          1           0       -1.877201    1.126085   -0.617683
      8          1           0        2.090184    1.409400    1.123011
      9          6           0       -0.027625    2.956551    0.305234
     10          6           0       -0.681746    3.665300   -0.631604
     11          1           0       -1.131609    3.190296   -1.516409
     12          1           0        0.322021    3.464377    1.219502
     13          1           0       -0.810196    4.751297   -0.546110
     14          6           0        0.526095   -2.888656    0.097230
     15          1           0        1.493159   -3.240184    0.487931
     16          6           0       -0.354792   -3.791059   -0.367731
     17          1           0       -1.334219   -3.508562   -0.770868
     18          1           0       -0.125987   -4.863154   -0.362704
     19          6           0        1.388886   -0.591476    0.661840
     20          1           0        2.316488   -1.070468    1.004528
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420600   0.000000
     3  C    2.457807   1.404219   0.000000
     4  C    2.866772   2.458169   1.419379   0.000000
     5  C    2.461377   2.812980   2.434064   1.418900   0.000000
     6  H    2.184355   1.097880   2.164883   3.445594   3.910782
     7  H    3.449558   2.170161   1.098811   2.178206   3.430728
     8  H    3.452034   3.911406   3.432242   2.180282   1.098551
     9  C    4.377291   3.846759   2.554939   1.512600   2.543866
    10  C    5.228210   4.433433   3.059627   2.522837   3.716809
    11  H    5.101945   4.135233   2.852067   2.793593   4.058235
    12  H    4.983404   4.633577   3.428014   2.228627   2.861961
    13  H    6.298713   5.510079   4.121788   3.523964   4.636433
    14  C    1.498637   2.565678   3.848573   4.364771   3.818922
    15  H    2.195619   3.499954   4.653381   4.902204   4.059055
    16  C    2.540837   3.076189   4.477860   5.298302   4.994077
    17  H    2.843677   2.837345   4.201752   5.261912   5.253238
    18  H    3.529287   4.171090   5.571253   6.348591   5.936904
    19  C    1.421186   2.434077   2.807035   2.454425   1.403964
    20  H    2.178665   3.431074   3.905747   3.446266   2.169386
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.486684   0.000000
     8  H    5.009192   4.341708   0.000000
     9  C    4.718556   2.761035   2.747280   0.000000
    10  C    5.110218   2.806585   3.981376   1.344569   0.000000
    11  H    4.639053   2.371620   4.529688   2.142849   1.100403
    12  H    5.556410   3.698572   2.712681   1.102735   2.115304
    13  H    6.162162   3.779654   4.729317   2.135021   1.096903
    14  C    2.798064   4.733400   4.687418   5.875059   6.704060
    15  H    3.872361   5.625479   4.730582   6.383235   7.325932
    16  C    2.792418   5.153495   5.936750   6.788974   7.468187
    17  H    2.184778   4.668859   6.284876   6.683028   7.204819
    18  H    3.851910   6.245218   6.816429   7.848797   8.550773
    19  C    3.434643   3.905703   2.169793   3.836947   4.907204
    20  H    4.345894   5.004342   2.492990   4.711768   5.838993
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.110204   0.000000
    13  H    1.865881   2.460785   0.000000
    14  C    6.504265   6.454624   7.782573   0.000000
    15  H    7.228960   6.845283   8.380838   1.100650   0.000000
    16  C    7.117740   7.457797   8.556346   1.344054   2.109631
    17  H    6.743261   7.438184   8.279515   2.144445   3.106552
    18  H    8.197583   8.488337   9.640511   2.129646   2.445249
    19  C    5.039788   4.230736   5.902569   2.517981   2.656459
    20  H    6.033126   4.958723   6.787752   2.708229   2.377480
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096176   0.000000
    18  H    1.096251   1.860468   0.000000
    19  C    3.786524   4.239969   4.646694   0.000000
    20  H    4.052215   4.735397   4.713754   1.098779   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 7.22D-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        1.424891    0.218331   -0.008806
      2          6           0        0.699356   -0.994729    0.133279
      3          6           0       -0.702942   -0.992744    0.206694
      4          6           0       -1.436141    0.222117    0.172481
      5          6           0       -0.716285    1.432291   -0.002344
      6          1           0        1.238842   -1.949628    0.182900
      7          1           0       -1.245113   -1.943992    0.299234
      8          1           0       -1.264462    2.381576   -0.074279
      9          6           0       -2.948736    0.224952    0.170129
     10          6           0       -3.699740   -0.754936   -0.362487
     11          1           0       -3.256044   -1.600022   -0.910073
     12          1           0       -3.431790    0.998225    0.790397
     13          1           0       -4.791802   -0.763239   -0.259878
     14          6           0        2.920167    0.269623   -0.095016
     15          1           0        3.335097    1.283385   -0.202489
     16          6           0        3.762077   -0.777305   -0.054891
     17          1           0        3.415201   -1.811877    0.049707
     18          1           0        4.846957   -0.636960   -0.126328
     19          6           0        0.685394    1.429736   -0.082370
     20          1           0        1.224872    2.378519   -0.209211
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1033010           0.7048169           0.6087369
 Leave Link  202 at Wed Apr  4 10:34:43 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.2248662338 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=      5 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 Wed Apr  4 10:34:43 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:34:43 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:34:43 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999764    0.021447    0.001355    0.003058 Ang=   2.49 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:34:43 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.243884175289    
 DIIS: error= 2.14D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.243884175289     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
 Gap=     0.506 Goal=   None    Shift=    0.000
 GapD=    0.506 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=6.67D-03 MaxDP=1.41D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302875835632     Delta-E=       -0.058991660343 Rises=F Damp=F
 DIIS: error= 1.81D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302875835632     IErMin= 2 ErrMin= 1.81D-03
 ErrMax= 1.81D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-04 BMatP= 1.85D-02
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02
 Coeff-Com: -0.992D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.974D-01 0.110D+01
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=7.74D-04 MaxDP=1.53D-02 DE=-5.90D-02 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.303736122485     Delta-E=       -0.000860286853 Rises=F Damp=F
 DIIS: error= 1.96D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.303736122485     IErMin= 3 ErrMin= 1.96D-04
 ErrMax= 1.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 2.41D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
 Coeff-Com: -0.139D-01 0.110D+00 0.904D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.138D-01 0.110D+00 0.904D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=9.37D-05 MaxDP=1.42D-03 DE=-8.60D-04 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.303741313699     Delta-E=       -0.000005191214 Rises=F Damp=F
 DIIS: error= 2.22D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.303741313699     IErMin= 3 ErrMin= 1.96D-04
 ErrMax= 2.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-06 BMatP= 4.34D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
 Coeff-Com: -0.451D-02 0.274D-01 0.471D+00 0.506D+00
 Coeff-En:   0.000D+00 0.000D+00 0.174D+00 0.826D+00
 Coeff:     -0.450D-02 0.274D-01 0.470D+00 0.507D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=4.81D-05 MaxDP=1.28D-03 DE=-5.19D-06 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.303744900512     Delta-E=       -0.000003586812 Rises=F Damp=F
 DIIS: error= 8.29D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.303744900512     IErMin= 5 ErrMin= 8.29D-05
 ErrMax= 8.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 3.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-03-0.640D-02 0.917D-01 0.283D+00 0.631D+00
 Coeff:      0.183D-03-0.640D-02 0.917D-01 0.283D+00 0.631D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=4.94D-04 DE=-3.59D-06 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.303745426100     Delta-E=       -0.000000525589 Rises=F Damp=F
 DIIS: error= 2.40D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.303745426100     IErMin= 6 ErrMin= 2.40D-05
 ErrMax= 2.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 4.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.646D-03-0.675D-02-0.790D-02 0.911D-01 0.335D+00 0.588D+00
 Coeff:      0.646D-03-0.675D-02-0.790D-02 0.911D-01 0.335D+00 0.588D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=5.88D-06 MaxDP=1.33D-04 DE=-5.26D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.303745490198     Delta-E=       -0.000000064097 Rises=F Damp=F
 DIIS: error= 8.34D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.303745490198     IErMin= 7 ErrMin= 8.34D-06
 ErrMax= 8.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 5.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-03-0.305D-02-0.109D-01 0.253D-01 0.123D+00 0.308D+00
 Coeff-Com:  0.557D+00
 Coeff:      0.325D-03-0.305D-02-0.109D-01 0.253D-01 0.123D+00 0.308D+00
 Coeff:      0.557D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=4.22D-05 DE=-6.41D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.303745495873     Delta-E=       -0.000000005675 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.303745495873     IErMin= 8 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 4.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03-0.966D-03-0.428D-02 0.562D-02 0.347D-01 0.102D+00
 Coeff-Com:  0.241D+00 0.622D+00
 Coeff:      0.107D-03-0.966D-03-0.428D-02 0.562D-02 0.347D-01 0.102D+00
 Coeff:      0.241D+00 0.622D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=3.48D-07 MaxDP=5.76D-06 DE=-5.68D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.303745496057     Delta-E=       -0.000000000184 Rises=F Damp=F
 DIIS: error= 5.98D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.303745496057     IErMin= 9 ErrMin= 5.98D-07
 ErrMax= 5.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 1.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-04-0.267D-03-0.127D-02 0.105D-02 0.885D-02 0.291D-01
 Coeff-Com:  0.790D-01 0.322D+00 0.561D+00
 Coeff:      0.303D-04-0.267D-03-0.127D-02 0.105D-02 0.885D-02 0.291D-01
 Coeff:      0.790D-01 0.322D+00 0.561D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=3.16D-06 DE=-1.84D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.303745496080     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -382.303745496080     IErMin=10 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 1.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.290D-05-0.223D-04-0.156D-03-0.271D-03 0.151D-03 0.284D-02
 Coeff-Com:  0.125D-01 0.106D+00 0.327D+00 0.552D+00
 Coeff:      0.290D-05-0.223D-04-0.156D-03-0.271D-03 0.151D-03 0.284D-02
 Coeff:      0.125D-01 0.106D+00 0.327D+00 0.552D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=4.32D-08 MaxDP=9.65D-07 DE=-2.33D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.303745496086     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 5.88D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -382.303745496086     IErMin=11 ErrMin= 5.88D-08
 ErrMax= 5.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 3.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-06 0.581D-05 0.185D-04-0.167D-03-0.403D-03-0.460D-03
 Coeff-Com:  0.779D-04 0.274D-01 0.113D+00 0.277D+00 0.583D+00
 Coeff:     -0.515D-06 0.581D-05 0.185D-04-0.167D-03-0.403D-03-0.460D-03
 Coeff:      0.779D-04 0.274D-01 0.113D+00 0.277D+00 0.583D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.43D-08 MaxDP=3.30D-07 DE=-5.46D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.303745496086     Delta-E=       -0.000000000000 Rises=F Damp=F
 DIIS: error= 1.87D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -382.303745496086     IErMin=12 ErrMin= 1.87D-08
 ErrMax= 1.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-14 BMatP= 2.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.789D-06 0.730D-05 0.350D-04-0.661D-04-0.291D-03-0.777D-03
 Coeff-Com: -0.212D-02-0.111D-02 0.105D-01 0.592D-01 0.319D+00 0.615D+00
 Coeff:     -0.789D-06 0.730D-05 0.350D-04-0.661D-04-0.291D-03-0.777D-03
 Coeff:     -0.212D-02-0.111D-02 0.105D-01 0.592D-01 0.319D+00 0.615D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=4.51D-09 MaxDP=6.62D-08 DE=-2.27D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.303745496     A.U. after   12 cycles
            NFock= 12  Conv=0.45D-08     -V/T= 2.0172
 KE= 3.758431426854D+02 PE=-1.777110465554D+03 EE= 5.727387111388D+02
 Leave Link  502 at Wed Apr  4 10:34:52 2018, MaxMem=    52428800 cpu:              34.2 elap:               8.6
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:34:52 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:34:52 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:34:54 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.78187822D-02-9.31817966D-03 1.25137188D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000393932   -0.000518540   -0.000001606
      2        6          -0.000770050    0.001263461   -0.000183217
      3        6          -0.001293794   -0.001317033    0.000662996
      4        6           0.007620144    0.005412306   -0.011419925
      5        6          -0.001260345   -0.000893235    0.004865670
      6        1           0.000213803    0.000108413   -0.000102639
      7        1          -0.000017447   -0.000663387    0.001102487
      8        1          -0.000206259    0.000030125    0.000428074
      9        6          -0.016666501   -0.003509719    0.007190682
     10        6           0.000282529   -0.001873779    0.000117433
     11        1           0.002676593    0.001501346    0.001684546
     12        1           0.007487129   -0.000087492   -0.004212588
     13        1           0.001218226   -0.000006581   -0.000591036
     14        6           0.000077982    0.000148416    0.000089081
     15        1          -0.000141542    0.000050496   -0.000060557
     16        6          -0.000123179    0.000034802    0.000000961
     17        1           0.000110985   -0.000029423    0.000096967
     18        1           0.000000323    0.000021798   -0.000029451
     19        6           0.000428106    0.000293659    0.000564918
     20        1          -0.000030635    0.000034367   -0.000202796
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016666501 RMS     0.003382101
 Leave Link  716 at Wed Apr  4 10:34:54 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006133949 RMS     0.001368586
 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 = .13128D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00237   0.01296   0.01618   0.01827   0.01892
     Eigenvalues ---    0.01929   0.01941   0.01973   0.01982   0.02125
     Eigenvalues ---    0.02381   0.02672   0.02848   0.03529   0.04039
     Eigenvalues ---    0.04376   0.13294   0.14181   0.14488   0.15941
     Eigenvalues ---    0.16000   0.16002   0.16011   0.16030   0.16090
     Eigenvalues ---    0.16236   0.17131   0.18441   0.22022   0.22259
     Eigenvalues ---    0.22893   0.23871   0.24938   0.32412   0.33088
     Eigenvalues ---    0.33640   0.33771   0.33838   0.33885   0.33972
     Eigenvalues ---    0.34103   0.34128   0.34167   0.34260   0.35351
     Eigenvalues ---    0.37517   0.39938   0.41090   0.43343   0.45552
     Eigenvalues ---    0.47123   0.56422   0.611741000.000001000.00000
     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=-5.28114407D-03 EMin= 2.36908510D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.06463262 RMS(Int)=  0.01198405
 Iteration  2 RMS(Cart)=  0.01787504 RMS(Int)=  0.00136085
 Iteration  3 RMS(Cart)=  0.00041510 RMS(Int)=  0.00131787
 Iteration  4 RMS(Cart)=  0.00000050 RMS(Int)=  0.00131787
 Iteration  1 RMS(Cart)=  0.00003113 RMS(Int)=  0.00001961
 Iteration  2 RMS(Cart)=  0.00001712 RMS(Int)=  0.00002190
 Iteration  3 RMS(Cart)=  0.00000941 RMS(Int)=  0.00002476
 Iteration  4 RMS(Cart)=  0.00000518 RMS(Int)=  0.00002666
 Iteration  5 RMS(Cart)=  0.00000285 RMS(Int)=  0.00002779
 Iteration  6 RMS(Cart)=  0.00000157 RMS(Int)=  0.00002843
 Iteration  7 RMS(Cart)=  0.00000086 RMS(Int)=  0.00002879
 ITry= 1 IFail=0 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68454   0.00071   0.00000   0.00266   0.00247   2.68702
    R2        2.83201  -0.00024   0.00000  -0.00174  -0.00174   2.83027
    R3        2.68565   0.00022   0.00000   0.00101   0.00083   2.68648
    R4        2.65359  -0.00102   0.00000  -0.00295  -0.00295   2.65064
    R5        2.07469  -0.00018   0.00000  -0.00064  -0.00064   2.07406
    R6        2.68224   0.00080   0.00000   0.00278   0.00296   2.68520
    R7        2.07645  -0.00065   0.00000  -0.00197  -0.00197   2.07449
    R8        2.68133   0.00076   0.00000   0.00455   0.00474   2.68607
    R9        2.85840  -0.00365   0.00000  -0.02108  -0.02108   2.83732
   R10        2.07596   0.00001   0.00000  -0.00025  -0.00025   2.07571
   R11        2.65311  -0.00037   0.00000  -0.00160  -0.00160   2.65151
   R12        2.54087  -0.00308   0.00000  -0.00314  -0.00314   2.53773
   R13        2.08387  -0.00116   0.00000  -0.00376  -0.00376   2.08011
   R14        2.07946  -0.00310   0.00000  -0.00943  -0.00943   2.07003
   R15        2.07285  -0.00020   0.00000  -0.00061  -0.00061   2.07224
   R16        2.07993  -0.00016   0.00000  -0.00047  -0.00047   2.07945
   R17        2.53989  -0.00003   0.00000   0.00039   0.00039   2.54028
   R18        2.07147  -0.00014   0.00000  -0.00048  -0.00048   2.07099
   R19        2.07161  -0.00002   0.00000  -0.00007  -0.00007   2.07154
   R20        2.07639  -0.00010   0.00000  -0.00023  -0.00023   2.07616
    A1        2.14666  -0.00013   0.00000  -0.00029  -0.00017   2.14649
    A2        2.05702   0.00016   0.00000   0.00005  -0.00027   2.05674
    A3        2.07947  -0.00003   0.00000   0.00036   0.00047   2.07994
    A4        2.11069   0.00021   0.00000   0.00169   0.00157   2.11227
    A5        2.09008  -0.00011   0.00000  -0.00148  -0.00145   2.08862
    A6        2.08241  -0.00010   0.00000  -0.00017  -0.00014   2.08227
    A7        2.11274  -0.00014   0.00000   0.00016   0.00044   2.11318
    A8        2.08969  -0.00027   0.00000  -0.00083  -0.00097   2.08872
    A9        2.08073   0.00041   0.00000   0.00064   0.00051   2.08123
   A10        2.06111  -0.00007   0.00000  -0.00032  -0.00199   2.05912
   A11        2.11554   0.00131   0.00000   0.02084   0.01844   2.13399
   A12        2.10081  -0.00098   0.00000  -0.00837  -0.01075   2.09006
   A13        2.08509  -0.00016   0.00000  -0.00190  -0.00205   2.08304
   A14        2.10828   0.00018   0.00000   0.00174   0.00202   2.11030
   A15        2.08981  -0.00001   0.00000   0.00017   0.00003   2.08984
   A16        2.16252   0.00279   0.00000   0.03349   0.02674   2.18926
   A17        2.02471  -0.00160   0.00000  -0.00661  -0.01335   2.01137
   A18        2.08195  -0.00024   0.00000   0.00687   0.00010   2.08205
   A19        2.13127   0.00002   0.00000   0.00087   0.00081   2.13209
   A20        2.12297  -0.00009   0.00000  -0.00266  -0.00272   2.12026
   A21        2.02881   0.00011   0.00000   0.00208   0.00203   2.03084
   A22        1.99685   0.00003   0.00000   0.00034   0.00034   1.99719
   A23        2.21007  -0.00005   0.00000   0.00008   0.00008   2.21015
   A24        2.07626   0.00002   0.00000  -0.00042  -0.00042   2.07584
   A25        2.14098  -0.00002   0.00000   0.00006   0.00005   2.14104
   A26        2.11558   0.00002   0.00000  -0.00009  -0.00010   2.11548
   A27        2.02662   0.00000   0.00000   0.00004   0.00004   2.02666
   A28        2.11541  -0.00027   0.00000  -0.00064  -0.00073   2.11469
   A29        2.07891   0.00011   0.00000  -0.00014  -0.00010   2.07881
   A30        2.08885   0.00017   0.00000   0.00080   0.00084   2.08969
    D1       -3.13894  -0.00006   0.00000  -0.00195  -0.00203  -3.14097
    D2       -0.00147   0.00013   0.00000   0.00940   0.00950   0.00803
    D3       -0.00673   0.00028   0.00000   0.01283   0.01275   0.00602
    D4        3.13074   0.00048   0.00000   0.02418   0.02428  -3.12816
    D5       -3.14081   0.00013   0.00000   0.00823   0.00823  -3.13258
    D6        0.00194   0.00011   0.00000   0.00726   0.00726   0.00920
    D7        0.01028  -0.00022   0.00000  -0.00673  -0.00673   0.00355
    D8       -3.13015  -0.00025   0.00000  -0.00770  -0.00770  -3.13786
    D9        0.01229  -0.00030   0.00000  -0.01448  -0.01457  -0.00228
   D10       -3.12395  -0.00042   0.00000  -0.01954  -0.01945   3.13978
   D11       -3.13831   0.00004   0.00000  -0.00029  -0.00038  -3.13869
   D12        0.00863  -0.00008   0.00000  -0.00535  -0.00526   0.00338
   D13       -0.02576   0.00058   0.00000   0.02520   0.02540  -0.00036
   D14        3.12337   0.00077   0.00000   0.02865   0.02903  -3.13079
   D15        3.11993   0.00038   0.00000   0.01391   0.01391   3.13385
   D16       -0.01412   0.00057   0.00000   0.01736   0.01754   0.00342
   D17        0.05155  -0.00140   0.00000  -0.06044  -0.06046  -0.00891
   D18        3.07875   0.00120   0.00000   0.05985   0.06080   3.13955
   D19       -3.09755  -0.00159   0.00000  -0.06387  -0.06408   3.12156
   D20       -0.07034   0.00101   0.00000   0.05641   0.05718  -0.01316
   D21        3.09720   0.00134   0.00000   0.05460   0.05430  -3.13168
   D22       -0.04589   0.00138   0.00000   0.05863   0.05852   0.01263
   D23        0.06900  -0.00140   0.00000  -0.06662  -0.06577   0.00322
   D24       -3.07409  -0.00136   0.00000  -0.06259  -0.06156  -3.13565
   D25       -0.52360  -0.00262   0.00000   0.00000   0.00001  -0.52359
   D26        2.43714   0.00340   0.00000   0.21621   0.21555   2.65270
   D27        2.50102   0.00011   0.00000   0.12358   0.12397   2.62499
   D28       -0.82142   0.00613   0.00000   0.33979   0.33951  -0.48191
   D29        0.01452  -0.00055   0.00000  -0.02187  -0.02170  -0.00718
   D30       -3.13245  -0.00043   0.00000  -0.01679  -0.01679   3.13394
   D31       -3.12857  -0.00051   0.00000  -0.01783  -0.01746   3.13715
   D32        0.00764  -0.00039   0.00000  -0.01275  -0.01256  -0.00492
   D33       -0.08600   0.00161   0.00000   0.09847   0.09883   0.01283
   D34        3.03792   0.00422   0.00000   0.11907   0.11943  -3.12584
   D35       -3.04118  -0.00448   0.00000  -0.12322  -0.12358   3.11843
   D36        0.08274  -0.00187   0.00000  -0.10262  -0.10298  -0.02024
   D37       -0.00034  -0.00003   0.00000  -0.00008  -0.00008  -0.00042
   D38        3.14118  -0.00002   0.00000   0.00177   0.00177  -3.14024
   D39       -3.14072  -0.00005   0.00000  -0.00110  -0.00110   3.14137
   D40        0.00080  -0.00004   0.00000   0.00075   0.00075   0.00155
         Item               Value     Threshold  Converged?
 Maximum Force            0.006416     0.000450     NO 
 RMS     Force            0.001313     0.000300     NO 
 Maximum Displacement     0.388435     0.001800     NO 
 RMS     Displacement     0.077587     0.001200     NO 
 Predicted change in Energy=-3.364191D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:34:54 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.341480   -1.408627    0.141926
      2          6           0       -0.830102   -0.767387   -0.345960
      3          6           0       -0.961406    0.628449   -0.302979
      4          6           0        0.071374    1.446255    0.229611
      5          6           0        1.238451    0.806258    0.728343
      6          1           0       -1.649059   -1.371606   -0.756847
      7          1           0       -1.879871    1.099683   -0.676425
      8          1           0        2.046860    1.416222    1.153718
      9          6           0       -0.039805    2.942502    0.286349
     10          6           0       -0.728683    3.705390   -0.577857
     11          1           0       -1.291667    3.276351   -1.413865
     12          1           0        0.527572    3.424975    1.096870
     13          1           0       -0.754121    4.797592   -0.483305
     14          6           0        0.528308   -2.894433    0.116814
     15          1           0        1.484300   -3.240110    0.538081
     16          6           0       -0.339766   -3.804069   -0.358624
     17          1           0       -1.308320   -3.528151   -0.790840
     18          1           0       -0.111177   -4.875837   -0.331396
     19          6           0        1.371018   -0.589779    0.680964
     20          1           0        2.284616   -1.063678    1.065421
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421909   0.000000
     3  C    2.458685   1.402657   0.000000
     4  C    2.868972   2.458485   1.420948   0.000000
     5  C    2.460519   2.812364   2.436106   1.421408   0.000000
     6  H    2.184355   1.097543   2.163119   3.445770   3.909807
     7  H    3.449016   2.167295   1.097770   2.179075   3.432696
     8  H    3.451350   3.910766   3.433980   2.181152   1.098420
     9  C    4.370190   3.845473   2.559590   1.501444   2.528406
    10  C    5.274135   4.479932   3.097948   2.528989   3.739083
    11  H    5.199680   4.207764   2.890420   2.812143   4.134237
    12  H    4.930543   4.636910   3.463696   2.208073   2.738401
    13  H    6.333120   5.567191   4.178185   3.524365   4.622681
    14  C    1.497717   2.565884   3.847879   4.366129   3.817510
    15  H    2.194836   3.500334   4.653451   4.904440   4.058291
    16  C    2.540234   3.076041   4.476243   5.299147   4.992733
    17  H    2.843286   2.836976   4.199487   5.262091   5.251768
    18  H    3.528523   4.170902   5.569637   6.349559   5.935549
    19  C    1.421627   2.435374   2.809346   2.457281   1.403117
    20  H    2.178902   3.432383   3.908002   3.449172   2.169042
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483347   0.000000
     8  H    5.008200   4.343827   0.000000
     9  C    4.721175   2.776466   2.726908   0.000000
    10  C    5.162850   2.850378   3.992779   1.342909   0.000000
    11  H    4.707750   2.372275   4.604164   2.137602   1.095415
    12  H    5.584011   3.787788   2.519237   1.100745   2.112231
    13  H    6.239771   3.870289   4.686043   2.131660   1.096582
    14  C    2.797000   4.730910   4.686461   5.866967   6.754277
    15  H    3.871185   5.623741   4.730424   6.372672   7.374454
    16  C    2.791004   5.149729   5.935875   6.783966   7.522719
    17  H    2.183562   4.664398   6.283739   6.681230   7.259852
    18  H    3.850418   6.241326   6.815622   7.843030   8.606945
    19  C    3.435028   3.907053   2.168940   3.824023   4.943870
    20  H    4.346180   5.005708   2.492836   4.696740   5.875742
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.104112   0.000000
    13  H    1.862544   2.454336   0.000000
    14  C    6.613158   6.394953   7.821254   0.000000
    15  H    7.347132   6.756547   8.405855   1.100399   0.000000
    16  C    7.221635   7.424946   8.612538   1.344259   2.109347
    17  H    6.832986   7.435047   8.349833   2.144444   3.106079
    18  H    8.308036   8.446977   9.695961   2.129740   2.444819
    19  C    5.140541   4.123425   5.907242   2.517907   2.656595
    20  H    6.145935   4.820395   6.781369   2.708530   2.378118
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095920   0.000000
    18  H    1.096211   1.860241   0.000000
    19  C    3.786711   4.240176   4.646726   0.000000
    20  H    4.052780   4.735877   4.714178   1.098658   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 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        1.430629    0.217389   -0.011791
      2          6           0        0.707963   -1.001334    0.107763
      3          6           0       -0.693496   -1.008114    0.165328
      4          6           0       -1.435862    0.202061    0.106498
      5          6           0       -0.714718    1.422185   -0.001430
      6          1           0        1.252503   -1.952660    0.163040
      7          1           0       -1.228613   -1.961120    0.267937
      8          1           0       -1.265681    2.371683   -0.039111
      9          6           0       -2.936047    0.225765    0.163238
     10          6           0       -3.747560   -0.746457   -0.283565
     11          1           0       -3.361198   -1.669435   -0.729402
     12          1           0       -3.375482    1.143559    0.582990
     13          1           0       -4.838603   -0.654794   -0.222596
     14          6           0        2.925756    0.275669   -0.077760
     15          1           0        3.338374    1.292411   -0.160588
     16          6           0        3.771363   -0.768818   -0.045690
     17          1           0        3.427428   -1.806173    0.035807
     18          1           0        4.856518   -0.622943   -0.098965
     19          6           0        0.687016    1.427923   -0.063446
     20          1           0        1.224486    2.381851   -0.153986
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1608225           0.7010286           0.6044287
 Leave Link  202 at Wed Apr  4 10:34:54 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0631795201 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=      5 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 Wed Apr  4 10:34:54 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:34:54 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:34:54 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999999    0.000831   -0.000630    0.000635 Ang=   0.14 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.204383515273    
 Leave Link  401 at Wed Apr  4 10:34:55 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.295567440988    
 DIIS: error= 6.54D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.295567440988     IErMin= 1 ErrMin= 6.54D-03
 ErrMax= 6.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-03 BMatP= 3.23D-03
 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.54D-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=2.83D-03 MaxDP=4.35D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306658916820     Delta-E=       -0.011091475832 Rises=F Damp=F
 DIIS: error= 8.59D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306658916820     IErMin= 2 ErrMin= 8.59D-04
 ErrMax= 8.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-05 BMatP= 3.23D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.59D-03
 Coeff-Com: -0.114D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.113D+00 0.111D+01
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.98D-04 MaxDP=6.77D-03 DE=-1.11D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306829589488     Delta-E=       -0.000170672668 Rises=F Damp=F
 DIIS: error= 4.24D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306829589488     IErMin= 3 ErrMin= 4.24D-04
 ErrMax= 4.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-06 BMatP= 4.56D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03
 Coeff-Com: -0.550D-01 0.512D+00 0.543D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.547D-01 0.510D+00 0.545D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=9.91D-05 MaxDP=2.81D-03 DE=-1.71D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306837855863     Delta-E=       -0.000008266376 Rises=F Damp=F
 DIIS: error= 2.65D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306837855863     IErMin= 4 ErrMin= 2.65D-04
 ErrMax= 2.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 9.54D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03
 Coeff-Com: -0.389D-02 0.203D-01 0.374D+00 0.610D+00
 Coeff-En:   0.000D+00 0.000D+00 0.296D+00 0.704D+00
 Coeff:     -0.388D-02 0.203D-01 0.374D+00 0.610D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.95D-05 MaxDP=1.04D-03 DE=-8.27D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.306842344126     Delta-E=       -0.000004488263 Rises=F Damp=F
 DIIS: error= 1.77D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306842344126     IErMin= 5 ErrMin= 1.77D-05
 ErrMax= 1.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 3.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-02-0.149D-01 0.852D-01 0.169D+00 0.760D+00
 Coeff:      0.111D-02-0.149D-01 0.852D-01 0.169D+00 0.760D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=5.74D-06 MaxDP=8.48D-05 DE=-4.49D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.306837364172     Delta-E=        0.000004979955 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306837364172     IErMin= 1 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-09 BMatP= 6.36D-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=5.74D-06 MaxDP=8.48D-05 DE= 4.98D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306837351352     Delta-E=        0.000000012819 Rises=F Damp=F
 DIIS: error= 2.45D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306837364172     IErMin= 1 ErrMin= 1.45D-05
 ErrMax= 2.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 6.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.613D+00 0.387D+00
 Coeff:      0.613D+00 0.387D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=2.97D-06 MaxDP=5.50D-05 DE= 1.28D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306837373176     Delta-E=       -0.000000021824 Rises=F Damp=F
 DIIS: error= 2.11D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306837373176     IErMin= 3 ErrMin= 2.11D-06
 ErrMax= 2.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 6.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D+00 0.204D+00 0.499D+00
 Coeff:      0.297D+00 0.204D+00 0.499D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.76D-07 MaxDP=7.84D-06 DE=-2.18D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306837373448     Delta-E=       -0.000000000272 Rises=F Damp=F
 DIIS: error= 6.70D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306837373448     IErMin= 4 ErrMin= 6.70D-07
 ErrMax= 6.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 2.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.966D-01 0.703D-01 0.266D+00 0.567D+00
 Coeff:      0.966D-01 0.703D-01 0.266D+00 0.567D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=2.74D-06 DE=-2.72D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306837373466     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 2.13D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306837373466     IErMin= 5 ErrMin= 2.13D-07
 ErrMax= 2.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 1.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-02-0.439D-03 0.447D-01 0.277D+00 0.683D+00
 Coeff:     -0.379D-02-0.439D-03 0.447D-01 0.277D+00 0.683D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.61D-08 MaxDP=8.35D-07 DE=-1.78D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306837373468     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 6.27D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306837373468     IErMin= 6 ErrMin= 6.27D-08
 ErrMax= 6.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 2.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.789D-02-0.448D-02 0.678D-02 0.113D+00 0.366D+00 0.526D+00
 Coeff:     -0.789D-02-0.448D-02 0.678D-02 0.113D+00 0.366D+00 0.526D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=1.99D-07 DE=-2.27D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.306837373472     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.28D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.306837373472     IErMin= 7 ErrMin= 1.28D-08
 ErrMax= 1.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-15 BMatP= 2.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-02-0.158D-02-0.283D-02 0.904D-02 0.491D-01 0.188D+00
 Coeff-Com:  0.761D+00
 Coeff:     -0.244D-02-0.158D-02-0.283D-02 0.904D-02 0.491D-01 0.188D+00
 Coeff:      0.761D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=2.72D-09 MaxDP=4.52D-08 DE=-3.75D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306837373     A.U. after   12 cycles
            NFock= 12  Conv=0.27D-08     -V/T= 2.0172
 KE= 3.758488078630D+02 PE=-1.776763623281D+03 EE= 5.725447985244D+02
 Leave Link  502 at Wed Apr  4 10:35:01 2018, MaxMem=    52428800 cpu:              25.3 elap:               6.4
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:35:01 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:35:01 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:35:03 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.75175293D-02 1.24257996D-02 7.61881615D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000070772    0.000270966   -0.000013452
      2        6           0.000081353    0.000176748    0.000119335
      3        6           0.000751799    0.000497594   -0.001115054
      4        6           0.000669188   -0.000856117    0.001249576
      5        6          -0.001358052    0.000202577    0.000905790
      6        1          -0.000036580   -0.000012585   -0.000134975
      7        1          -0.000314659   -0.000116342   -0.000181123
      8        1           0.000008430    0.000165275    0.000025649
      9        6           0.000430277    0.000376319   -0.000497130
     10        6          -0.000870562   -0.000075499    0.001389754
     11        1          -0.000465607   -0.000230642   -0.000719437
     12        1           0.001332179   -0.000093735   -0.000790663
     13        1          -0.000133111   -0.000187531    0.000011786
     14        6          -0.000143640   -0.000179651    0.000015156
     15        1           0.000048536    0.000011299   -0.000005848
     16        6           0.000066088    0.000039856    0.000157502
     17        1          -0.000034971    0.000025990   -0.000040879
     18        1           0.000027378   -0.000000448   -0.000068996
     19        6           0.000053560   -0.000041561   -0.000373968
     20        1          -0.000040833    0.000027488    0.000066978
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001389754 RMS     0.000493169
 Leave Link  716 at Wed Apr  4 10:35:03 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.001705297 RMS     0.000388413
 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 = .28277D-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=-3.36D-03 R= 9.19D-01
 TightC=F SS=  1.41D+00  RLast= 5.13D-01 DXNew= 3.1675D+00 1.5388D+00
 Trust test= 9.19D-01 RLast= 5.13D-01 DXMaxT set to 1.88D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.01427   0.01617   0.01828   0.01889
     Eigenvalues ---    0.01932   0.01945   0.01975   0.01994   0.02125
     Eigenvalues ---    0.02352   0.02670   0.02849   0.03522   0.04039
     Eigenvalues ---    0.04401   0.13407   0.14242   0.14543   0.15938
     Eigenvalues ---    0.16000   0.16002   0.16013   0.16031   0.16095
     Eigenvalues ---    0.16245   0.17218   0.18522   0.22023   0.22258
     Eigenvalues ---    0.22927   0.23901   0.24943   0.32409   0.33093
     Eigenvalues ---    0.33640   0.33769   0.33838   0.33891   0.33973
     Eigenvalues ---    0.34103   0.34128   0.34170   0.34269   0.35374
     Eigenvalues ---    0.37522   0.39965   0.41095   0.43348   0.45633
     Eigenvalues ---    0.47114   0.56422   0.611061000.000001000.00000
     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=-6.43768841D-05 EMin= 2.36970594D-03
 Quartic linear search produced a step of  0.19200.
 Iteration  1 RMS(Cart)=  0.01709618 RMS(Int)=  0.00041379
 Iteration  2 RMS(Cart)=  0.00039621 RMS(Int)=  0.00030624
 Iteration  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.00030624
 Iteration  1 RMS(Cart)=  0.00001539 RMS(Int)=  0.00000970
 Iteration  2 RMS(Cart)=  0.00000847 RMS(Int)=  0.00001083
 Iteration  3 RMS(Cart)=  0.00000466 RMS(Int)=  0.00001225
 Iteration  4 RMS(Cart)=  0.00000256 RMS(Int)=  0.00001319
 Iteration  5 RMS(Cart)=  0.00000141 RMS(Int)=  0.00001375
 Iteration  6 RMS(Cart)=  0.00000078 RMS(Int)=  0.00001407
 ITry= 1 IFail=0 DXMaxC= 8.21D-02 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68702  -0.00015   0.00048  -0.00018   0.00025   2.68727
    R2        2.83027   0.00010  -0.00033   0.00067   0.00034   2.83061
    R3        2.68648  -0.00005   0.00016  -0.00053  -0.00042   2.68607
    R4        2.65064  -0.00029  -0.00057  -0.00062  -0.00119   2.64945
    R5        2.07406   0.00008  -0.00012   0.00034   0.00021   2.07427
    R6        2.68520  -0.00016   0.00057  -0.00013   0.00049   2.68569
    R7        2.07449   0.00027  -0.00038   0.00133   0.00095   2.07544
    R8        2.68607  -0.00104   0.00091  -0.00389  -0.00293   2.68314
    R9        2.83732  -0.00025  -0.00405   0.00239  -0.00166   2.83566
   R10        2.07571   0.00011  -0.00005   0.00038   0.00034   2.07605
   R11        2.65151  -0.00003  -0.00031   0.00052   0.00021   2.65172
   R12        2.53773   0.00003  -0.00060   0.00099   0.00039   2.53812
   R13        2.08011   0.00006  -0.00072   0.00094   0.00022   2.08032
   R14        2.07003   0.00088  -0.00181   0.00466   0.00285   2.07288
   R15        2.07224  -0.00018  -0.00012  -0.00045  -0.00056   2.07168
   R16        2.07945   0.00004  -0.00009   0.00021   0.00012   2.07957
   R17        2.54028  -0.00010   0.00007  -0.00030  -0.00022   2.54006
   R18        2.07099   0.00005  -0.00009   0.00026   0.00017   2.07116
   R19        2.07154   0.00000  -0.00001   0.00002   0.00001   2.07155
   R20        2.07616  -0.00002  -0.00004  -0.00002  -0.00006   2.07610
    A1        2.14649  -0.00002  -0.00003  -0.00015  -0.00015   2.14634
    A2        2.05674  -0.00000  -0.00005   0.00035   0.00021   2.05695
    A3        2.07994   0.00002   0.00009  -0.00020  -0.00007   2.07987
    A4        2.11227  -0.00007   0.00030  -0.00068  -0.00040   2.11186
    A5        2.08862   0.00007  -0.00028   0.00058   0.00031   2.08893
    A6        2.08227   0.00000  -0.00003   0.00012   0.00010   2.08237
    A7        2.11318  -0.00014   0.00008  -0.00070  -0.00056   2.11263
    A8        2.08872  -0.00020  -0.00019  -0.00107  -0.00130   2.08741
    A9        2.08123   0.00034   0.00010   0.00186   0.00191   2.08314
   A10        2.05912   0.00037  -0.00038   0.00193   0.00110   2.06022
   A11        2.13399  -0.00073   0.00354  -0.00708  -0.00417   2.12982
   A12        2.09006   0.00036  -0.00206   0.00509   0.00241   2.09246
   A13        2.08304  -0.00008  -0.00039   0.00013  -0.00030   2.08274
   A14        2.11030  -0.00010   0.00039  -0.00106  -0.00062   2.10968
   A15        2.08984   0.00018   0.00000   0.00092   0.00088   2.09072
   A16        2.18926  -0.00050   0.00513  -0.00608  -0.00250   2.18676
   A17        2.01137  -0.00003  -0.00256   0.00126  -0.00285   2.00851
   A18        2.08205   0.00054   0.00002   0.00470   0.00315   2.08520
   A19        2.13209   0.00013   0.00016   0.00009   0.00022   2.13230
   A20        2.12026  -0.00000  -0.00052   0.00143   0.00088   2.12114
   A21        2.03084  -0.00012   0.00039  -0.00148  -0.00112   2.02972
   A22        1.99719  -0.00002   0.00007  -0.00023  -0.00017   1.99703
   A23        2.21015  -0.00001   0.00002  -0.00005  -0.00004   2.21011
   A24        2.07584   0.00003  -0.00008   0.00029   0.00020   2.07605
   A25        2.14104  -0.00002   0.00001  -0.00011  -0.00010   2.14093
   A26        2.11548   0.00002  -0.00002   0.00014   0.00012   2.11561
   A27        2.02666   0.00000   0.00001  -0.00003  -0.00002   2.02664
   A28        2.11469  -0.00005  -0.00014   0.00009  -0.00009   2.11460
   A29        2.07881   0.00005  -0.00002   0.00040   0.00039   2.07920
   A30        2.08969  -0.00000   0.00016  -0.00048  -0.00032   2.08937
    D1       -3.14097  -0.00000  -0.00039   0.00060   0.00020  -3.14077
    D2        0.00803  -0.00007   0.00182  -0.00262  -0.00078   0.00725
    D3        0.00602  -0.00002   0.00245  -0.00012   0.00232   0.00834
    D4       -3.12816  -0.00008   0.00466  -0.00334   0.00134  -3.12683
    D5       -3.13258  -0.00004   0.00158  -0.00234  -0.00075  -3.13333
    D6        0.00920  -0.00000   0.00139  -0.00125   0.00014   0.00934
    D7        0.00355  -0.00002  -0.00129  -0.00161  -0.00290   0.00065
    D8       -3.13786   0.00001  -0.00148  -0.00052  -0.00200  -3.13986
    D9       -0.00228   0.00005  -0.00280   0.00252  -0.00029  -0.00257
   D10        3.13978  -0.00002  -0.00373  -0.00382  -0.00755   3.13223
   D11       -3.13869   0.00004  -0.00007   0.00183   0.00174  -3.13694
   D12        0.00338  -0.00003  -0.00101  -0.00451  -0.00551  -0.00214
   D13       -0.00036  -0.00001   0.00488   0.00223   0.00713   0.00677
   D14       -3.13079  -0.00007   0.00557  -0.00622  -0.00059  -3.13138
   D15        3.13385   0.00005   0.00267   0.00544   0.00811  -3.14123
   D16        0.00342  -0.00001   0.00337  -0.00301   0.00039   0.00381
   D17       -0.00891   0.00001  -0.01161  -0.00653  -0.01815  -0.02707
   D18        3.13955  -0.00015   0.01167   0.00303   0.01484  -3.12880
   D19        3.12156   0.00006  -0.01230   0.00187  -0.01047   3.11110
   D20       -0.01316  -0.00009   0.01098   0.01142   0.02253   0.00937
   D21       -3.13168  -0.00003   0.01043   0.00313   0.01353  -3.11815
   D22        0.01263   0.00003   0.01124   0.00891   0.02015   0.03278
   D23        0.00322   0.00012  -0.01263  -0.00623  -0.01876  -0.01554
   D24       -3.13565   0.00017  -0.01182  -0.00044  -0.01214   3.13539
   D25       -0.52359   0.00171   0.00000   0.00000  -0.00000  -0.52360
   D26        2.65270   0.00154   0.04139   0.00398   0.04518   2.69787
   D27        2.62499   0.00155   0.02380   0.00973   0.03359   2.65858
   D28       -0.48191   0.00138   0.06519   0.01371   0.07877  -0.40314
   D29       -0.00718  -0.00005  -0.00417  -0.00707  -0.01122  -0.01840
   D30        3.13394   0.00002  -0.00322  -0.00069  -0.00392   3.13002
   D31        3.13715   0.00000  -0.00335  -0.00126  -0.00457   3.13258
   D32       -0.00492   0.00007  -0.00241   0.00512   0.00273  -0.00219
   D33        0.01283  -0.00010   0.01897   0.00693   0.02601   0.03884
   D34       -3.12584  -0.00019   0.02293  -0.00833   0.01470  -3.11114
   D35        3.11843   0.00006  -0.02373   0.00273  -0.02110   3.09733
   D36       -0.02024  -0.00003  -0.01977  -0.01254  -0.03242  -0.05265
   D37       -0.00042   0.00000  -0.00002  -0.00018  -0.00019  -0.00061
   D38       -3.14024  -0.00008   0.00034  -0.00250  -0.00216   3.14079
   D39        3.14137   0.00004  -0.00021   0.00095   0.00074  -3.14108
   D40        0.00155  -0.00005   0.00014  -0.00137  -0.00122   0.00033
         Item               Value     Threshold  Converged?
 Maximum Force            0.001191     0.000450     NO 
 RMS     Force            0.000283     0.000300     YES
 Maximum Displacement     0.082077     0.001800     NO 
 RMS     Displacement     0.017074     0.001200     NO 
 Predicted change in Energy=-1.185753D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:35:03 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.342469   -1.407679    0.141696
      2          6           0       -0.825791   -0.764942   -0.352528
      3          6           0       -0.953979    0.630633   -0.312324
      4          6           0        0.082580    1.446937    0.215902
      5          6           0        1.239067    0.805845    0.733136
      6          1           0       -1.643975   -1.368000   -0.766948
      7          1           0       -1.870410    1.102373   -0.691561
      8          1           0        2.043653    1.415291    1.166881
      9          6           0       -0.037881    2.941087    0.284482
     10          6           0       -0.742324    3.702760   -0.568496
     11          1           0       -1.330934    3.271256   -1.387387
     12          1           0        0.571005    3.422988    1.064817
     13          1           0       -0.765200    4.794985   -0.477072
     14          6           0        0.526421   -2.894073    0.119657
     15          1           0        1.480226   -3.240837    0.545127
     16          6           0       -0.341233   -3.802544   -0.358431
     17          1           0       -1.307331   -3.525154   -0.795404
     18          1           0       -0.114239   -4.874637   -0.330450
     19          6           0        1.369990   -0.590483    0.686479
     20          1           0        2.277888   -1.065803    1.082423
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422041   0.000000
     3  C    2.457972   1.402027   0.000000
     4  C    2.867383   2.457776   1.421207   0.000000
     5  C    2.460361   2.812415   2.435803   1.419857   0.000000
     6  H    2.184759   1.097656   2.162710   3.445411   3.909960
     7  H    3.448408   2.166342   1.098274   2.180914   3.433153
     8  H    3.451694   3.910976   3.433589   2.179718   1.098598
     9  C    4.367702   3.842036   2.556093   1.500566   2.528071
    10  C    5.272356   4.473698   3.090046   2.526753   3.743297
    11  H    5.199116   4.197261   2.875890   2.810106   4.144849
    12  H    4.923385   4.636665   3.466891   2.205446   2.721352
    13  H    6.331101   5.561652   4.171883   3.522551   4.625465
    14  C    1.497895   2.566054   3.847303   4.364702   3.817540
    15  H    2.194929   3.500508   4.652833   4.902757   4.058218
    16  C    2.540267   3.076013   4.475561   5.297786   4.992606
    17  H    2.843184   2.836686   4.198665   5.260825   5.251488
    18  H    3.528640   4.170897   5.568975   6.348191   5.935530
    19  C    1.421407   2.435452   2.808836   2.455595   1.403228
    20  H    2.178920   3.432554   3.907451   3.447332   2.168920
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481874   0.000000
     8  H    5.008494   4.344148   0.000000
     9  C    4.717338   2.773391   2.727538   0.000000
    10  C    5.154121   2.837206   4.000715   1.343115   0.000000
    11  H    4.691016   2.340782   4.621334   2.139193   1.096923
    12  H    5.587044   3.798766   2.491979   1.100860   2.114431
    13  H    6.232067   3.860425   4.691969   2.132111   1.096283
    14  C    2.797425   4.730164   4.687141   5.864699   6.752886
    15  H    3.871653   5.623134   4.731126   6.370931   7.375189
    16  C    2.791241   5.148550   5.936334   6.780997   7.518949
    17  H    2.183450   4.662816   6.283920   6.677569   7.253514
    18  H    3.850601   6.240127   6.816281   7.840249   8.603656
    19  C    3.435254   3.907039   2.169732   3.823047   4.946591
    20  H    4.346551   5.005635   2.493557   4.696239   5.881021
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.107040   0.000000
    13  H    1.862922   2.458707   0.000000
    14  C    6.613034   6.387532   7.819589   0.000000
    15  H    7.351502   6.745615   8.406025   1.100461   0.000000
    16  C    7.216433   7.420655   8.608794   1.344140   2.109419
    17  H    6.822184   7.434060   8.343857   2.144352   3.106176
    18  H    8.303796   8.441973   9.692617   2.129712   2.445047
    19  C    5.148683   4.109679   5.908989   2.517821   2.656409
    20  H    6.159028   4.802395   6.785370   2.708713   2.378176
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096008   0.000000
    18  H    1.096217   1.860310   0.000000
    19  C    3.786484   4.239849   4.646617   0.000000
    20  H    4.052852   4.735867   4.714413   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= 3.39D-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        1.430033    0.217233   -0.011991
      2          6           0        0.705469   -1.000943    0.103139
      3          6           0       -0.695529   -1.005542    0.156633
      4          6           0       -1.435538    0.205937    0.089290
      5          6           0       -0.713369    1.425150   -0.000073
      6          1           0        1.248415   -1.953379    0.157203
      7          1           0       -1.231512   -1.959053    0.255350
      8          1           0       -1.263581    2.375538   -0.030852
      9          6           0       -2.934239    0.228060    0.160726
     10          6           0       -3.746032   -0.752981   -0.266485
     11          1           0       -3.359364   -1.691351   -0.682647
     12          1           0       -3.369876    1.168504    0.531774
     13          1           0       -4.836888   -0.659921   -0.209831
     14          6           0        2.925591    0.273567   -0.073831
     15          1           0        3.339667    1.289978   -0.154226
     16          6           0        3.769534   -0.772112   -0.041779
     17          1           0        3.423764   -1.809183    0.036713
     18          1           0        4.854982   -0.627945   -0.093832
     19          6           0        0.688552    1.428946   -0.060509
     20          1           0        1.227559    2.382923   -0.140375
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1588140           0.7019524           0.6045384
 Leave Link  202 at Wed Apr  4 10:35:03 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.1757195201 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=      5 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 Wed Apr  4 10:35:03 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:35:03 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:35:03 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    1.000000    0.000672    0.000012    0.000193 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.204404505636    
 Leave Link  401 at Wed Apr  4 10:35:04 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.306374452388    
 DIIS: error= 1.68D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306374452388     IErMin= 1 ErrMin= 1.68D-03
 ErrMax= 1.68D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.61D-04
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-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=6.40D-04 MaxDP=1.01D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306938726290     Delta-E=       -0.000564273902 Rises=F Damp=F
 DIIS: error= 2.00D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306938726290     IErMin= 2 ErrMin= 2.00D-04
 ErrMax= 2.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 1.61D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
 Coeff-Com: -0.109D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.109D+00 0.111D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.33D-05 MaxDP=1.46D-03 DE=-5.64D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306946426608     Delta-E=       -0.000007700318 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306946426608     IErMin= 3 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 2.59D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
 Coeff-Com: -0.654D-01 0.617D+00 0.449D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.653D-01 0.616D+00 0.450D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.25D-05 MaxDP=7.87D-04 DE=-7.70D-06 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306948235664     Delta-E=       -0.000001809056 Rises=F Damp=F
 DIIS: error= 5.37D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306948235664     IErMin= 4 ErrMin= 5.37D-05
 ErrMax= 5.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.941D-02 0.717D-01 0.235D+00 0.703D+00
 Coeff:     -0.941D-02 0.717D-01 0.235D+00 0.703D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.00D-06 MaxDP=2.44D-04 DE=-1.81D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -382.306944188721     Delta-E=        0.000004046943 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306944188721     IErMin= 1 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 1.37D-08
 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=9.00D-06 MaxDP=2.44D-04 DE= 4.05D-06 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306944164732     Delta-E=        0.000000023989 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306944188721     IErMin= 1 ErrMin= 1.15D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 1.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.609D+00 0.391D+00
 Coeff:      0.609D+00 0.391D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.93D-06 MaxDP=8.14D-05 DE= 2.40D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306944206124     Delta-E=       -0.000000041392 Rises=F Damp=F
 DIIS: error= 2.98D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306944206124     IErMin= 3 ErrMin= 2.98D-06
 ErrMax= 2.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-10 BMatP= 1.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.318D+00 0.221D+00 0.461D+00
 Coeff:      0.318D+00 0.221D+00 0.461D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=5.72D-07 MaxDP=1.31D-05 DE=-4.14D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306944206839     Delta-E=       -0.000000000715 Rises=F Damp=F
 DIIS: error= 6.55D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306944206839     IErMin= 4 ErrMin= 6.55D-07
 ErrMax= 6.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 5.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.936D-01 0.681D-01 0.222D+00 0.617D+00
 Coeff:      0.936D-01 0.681D-01 0.222D+00 0.617D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=2.64D-06 DE=-7.15D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306944206877     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 2.08D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306944206877     IErMin= 5 ErrMin= 2.08D-07
 ErrMax= 2.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 2.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-01-0.100D-01 0.154D-01 0.262D+00 0.749D+00
 Coeff:     -0.162D-01-0.100D-01 0.154D-01 0.262D+00 0.749D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=5.20D-08 MaxDP=7.03D-07 DE=-3.76D-11 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306944206881     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 8.95D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306944206881     IErMin= 6 ErrMin= 8.95D-08
 ErrMax= 8.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-13 BMatP= 2.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-01-0.972D-02-0.395D-02 0.116D+00 0.439D+00 0.473D+00
 Coeff:     -0.148D-01-0.972D-02-0.395D-02 0.116D+00 0.439D+00 0.473D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=3.52D-07 DE=-4.21D-12 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306944206880     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 8.76D-09 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306944206881     IErMin= 7 ErrMin= 8.76D-09
 ErrMax= 8.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-14 BMatP= 5.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-02-0.326D-02-0.263D-02 0.290D-01 0.125D+00 0.189D+00
 Coeff-Com:  0.668D+00
 Coeff:     -0.489D-02-0.326D-02-0.263D-02 0.290D-01 0.125D+00 0.189D+00
 Coeff:      0.668D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.87D-09 MaxDP=6.18D-08 DE= 1.25D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306944207     A.U. after   11 cycles
            NFock= 11  Conv=0.29D-08     -V/T= 2.0172
 KE= 3.758512650316D+02 PE=-1.776989233607D+03 EE= 5.726553048480D+02
 Leave Link  502 at Wed Apr  4 10:35:10 2018, MaxMem=    52428800 cpu:              24.3 elap:               6.1
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:35:10 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:35:10 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:35:12 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.84449162D-02 1.24499847D-02-1.74402440D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000053978   -0.000036374   -0.000000750
      2        6           0.000039716   -0.000086289   -0.000102375
      3        6           0.000920512    0.000242932   -0.002423798
      4        6          -0.002945909   -0.000361590    0.004249265
      5        6           0.000145949   -0.000004850   -0.000073238
      6        1          -0.000004197   -0.000019578    0.000066966
      7        1           0.000116552   -0.000164709    0.000120118
      8        1          -0.000030860    0.000004705   -0.000057323
      9        6           0.004149130    0.000421035   -0.003456503
     10        6          -0.002413786   -0.000306715    0.001349993
     11        1           0.000194617    0.000213695    0.000259373
     12        1          -0.000180203    0.000122708   -0.000078186
     13        1           0.000022777    0.000089701    0.000007709
     14        6           0.000030442    0.000045687    0.000030314
     15        1          -0.000005267    0.000007762   -0.000012835
     16        6          -0.000046268   -0.000031675   -0.000034064
     17        1           0.000018193   -0.000001319    0.000004977
     18        1          -0.000005538   -0.000000470    0.000008277
     19        6          -0.000060784   -0.000114924    0.000173141
     20        1           0.000000946   -0.000019732   -0.000031061
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004249265 RMS     0.001088687
 Leave Link  716 at Wed Apr  4 10:35:12 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.002504030 RMS     0.000408116
 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 = .10846D-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= -1.07D-04 DEPred=-1.19D-04 R= 9.01D-01
 TightC=F SS=  1.41D+00  RLast= 1.20D-01 DXNew= 3.1675D+00 3.6130D-01
 Trust test= 9.01D-01 RLast= 1.20D-01 DXMaxT set to 1.88D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00237   0.01445   0.01616   0.01830   0.01915
     Eigenvalues ---    0.01936   0.01945   0.01983   0.01999   0.02127
     Eigenvalues ---    0.02356   0.02691   0.02849   0.03531   0.04039
     Eigenvalues ---    0.04401   0.13531   0.14367   0.14650   0.15925
     Eigenvalues ---    0.15998   0.16000   0.16011   0.16029   0.16097
     Eigenvalues ---    0.16232   0.17335   0.18662   0.22022   0.22257
     Eigenvalues ---    0.22937   0.23908   0.24943   0.32404   0.33091
     Eigenvalues ---    0.33640   0.33769   0.33838   0.33916   0.33976
     Eigenvalues ---    0.34103   0.34128   0.34173   0.34285   0.35642
     Eigenvalues ---    0.37517   0.40070   0.41093   0.43344   0.45940
     Eigenvalues ---    0.47161   0.56425   0.611501000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-5.97223269D-06.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -1.07D-04 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1036391541D-02 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 1.63D-02 Info=           0 Equed=N FErr=  9.28D-16 BErr=  3.64D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.96159    0.03841
 Iteration  1 RMS(Cart)=  0.00319578 RMS(Int)=  0.00000416
 Iteration  2 RMS(Cart)=  0.00000541 RMS(Int)=  0.00000230
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000230
 Iteration  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.00000027
 ITry= 1 IFail=0 DXMaxC= 1.59D-02 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68727  -0.00000  -0.00001  -0.00015  -0.00015   2.68711
    R2        2.83061  -0.00002  -0.00001  -0.00009  -0.00010   2.83051
    R3        2.68607  -0.00006   0.00002  -0.00011  -0.00010   2.68597
    R4        2.64945   0.00015   0.00005   0.00033   0.00037   2.64982
    R5        2.07427  -0.00001  -0.00001  -0.00000  -0.00001   2.07426
    R6        2.68569   0.00014  -0.00002   0.00011   0.00009   2.68578
    R7        2.07544  -0.00021  -0.00004  -0.00051  -0.00054   2.07489
    R8        2.68314   0.00015   0.00011   0.00036   0.00048   2.68362
    R9        2.83566   0.00031   0.00006   0.00046   0.00052   2.83618
   R10        2.07605  -0.00004  -0.00001  -0.00010  -0.00011   2.07594
   R11        2.65172   0.00011  -0.00001   0.00011   0.00010   2.65182
   R12        2.53812   0.00012  -0.00001   0.00029   0.00028   2.53840
   R13        2.08032  -0.00010  -0.00001  -0.00026  -0.00026   2.08006
   R14        2.07288  -0.00038  -0.00011  -0.00081  -0.00092   2.07196
   R15        2.07168   0.00009   0.00002   0.00019   0.00021   2.07188
   R16        2.07957  -0.00001  -0.00000  -0.00002  -0.00002   2.07955
   R17        2.54006   0.00005   0.00001   0.00010   0.00011   2.54016
   R18        2.07116  -0.00002  -0.00001  -0.00004  -0.00004   2.07111
   R19        2.07155  -0.00000  -0.00000  -0.00000  -0.00000   2.07155
   R20        2.07610  -0.00000   0.00000  -0.00001  -0.00000   2.07610
    A1        2.14634  -0.00001   0.00001   0.00001   0.00001   2.14635
    A2        2.05695  -0.00001  -0.00001  -0.00019  -0.00020   2.05676
    A3        2.07987   0.00002   0.00000   0.00018   0.00018   2.08005
    A4        2.11186   0.00006   0.00002   0.00030   0.00032   2.11218
    A5        2.08893  -0.00006  -0.00001  -0.00029  -0.00031   2.08863
    A6        2.08237  -0.00000  -0.00000  -0.00003  -0.00003   2.08234
    A7        2.11263   0.00001   0.00002   0.00010   0.00012   2.11274
    A8        2.08741  -0.00009   0.00005  -0.00067  -0.00062   2.08679
    A9        2.08314   0.00007  -0.00007   0.00057   0.00049   2.08364
   A10        2.06022  -0.00015  -0.00004  -0.00062  -0.00065   2.05957
   A11        2.12982   0.00043   0.00016   0.00224   0.00241   2.13222
   A12        2.09246  -0.00025  -0.00009  -0.00165  -0.00174   2.09072
   A13        2.08274  -0.00008   0.00001  -0.00063  -0.00062   2.08212
   A14        2.10968   0.00011   0.00002   0.00055   0.00057   2.11025
   A15        2.09072  -0.00002  -0.00003   0.00009   0.00006   2.09078
   A16        2.18676   0.00037   0.00010   0.00174   0.00184   2.18861
   A17        2.00851   0.00000   0.00011   0.00036   0.00048   2.00899
   A18        2.08520  -0.00028  -0.00012  -0.00209  -0.00220   2.08300
   A19        2.13230   0.00010  -0.00001   0.00092   0.00091   2.13322
   A20        2.12114  -0.00007  -0.00003  -0.00077  -0.00080   2.12034
   A21        2.02972  -0.00004   0.00004  -0.00015  -0.00011   2.02961
   A22        1.99703  -0.00000   0.00001  -0.00000   0.00000   1.99703
   A23        2.21011  -0.00001   0.00000  -0.00001  -0.00000   2.21011
   A24        2.07605   0.00001  -0.00001   0.00001   0.00000   2.07605
   A25        2.14093  -0.00001   0.00000  -0.00003  -0.00003   2.14091
   A26        2.11561   0.00000  -0.00000   0.00001   0.00001   2.11561
   A27        2.02664   0.00000   0.00000   0.00002   0.00002   2.02666
   A28        2.11460  -0.00000   0.00000  -0.00009  -0.00009   2.11450
   A29        2.07920  -0.00002  -0.00001  -0.00012  -0.00013   2.07907
   A30        2.08937   0.00003   0.00001   0.00022   0.00023   2.08960
    D1       -3.14077  -0.00001  -0.00001  -0.00109  -0.00110   3.14131
    D2        0.00725  -0.00001   0.00003   0.00145   0.00148   0.00873
    D3        0.00834  -0.00008  -0.00009  -0.00059  -0.00068   0.00766
    D4       -3.12683  -0.00008  -0.00005   0.00196   0.00190  -3.12492
    D5       -3.13333  -0.00004   0.00003   0.00022   0.00024  -3.13309
    D6        0.00934  -0.00004  -0.00001   0.00044   0.00043   0.00978
    D7        0.00065   0.00003   0.00011  -0.00030  -0.00019   0.00046
    D8       -3.13986   0.00004   0.00008  -0.00008   0.00000  -3.13986
    D9       -0.00257   0.00005   0.00001  -0.00079  -0.00078  -0.00335
   D10        3.13223   0.00015   0.00029   0.00088   0.00117   3.13341
   D11       -3.13694  -0.00002  -0.00007  -0.00030  -0.00037  -3.13731
   D12       -0.00214   0.00008   0.00021   0.00137   0.00158  -0.00055
   D13        0.00677  -0.00016  -0.00027   0.00062   0.00034   0.00712
   D14       -3.13138  -0.00005   0.00002   0.00274   0.00276  -3.12862
   D15       -3.14123  -0.00016  -0.00031  -0.00192  -0.00223   3.13973
   D16        0.00381  -0.00005  -0.00001   0.00020   0.00018   0.00399
   D17       -0.02707   0.00043   0.00070   0.00072   0.00142  -0.02565
   D18       -3.12880  -0.00045  -0.00057   0.00153   0.00096  -3.12783
   D19        3.11110   0.00032   0.00040  -0.00139  -0.00099   3.11010
   D20        0.00937  -0.00056  -0.00087  -0.00059  -0.00145   0.00791
   D21       -3.11815  -0.00038  -0.00052  -0.00132  -0.00184  -3.11999
   D22        0.03278  -0.00046  -0.00077  -0.00209  -0.00286   0.02992
   D23       -0.01554   0.00050   0.00072  -0.00202  -0.00130  -0.01684
   D24        3.13539   0.00042   0.00047  -0.00278  -0.00232   3.13308
   D25       -0.52360   0.00250   0.00000   0.00000  -0.00000  -0.52360
   D26        2.69787   0.00112  -0.00174  -0.00004  -0.00178   2.69609
   D27        2.65858   0.00161  -0.00129   0.00080  -0.00049   2.65808
   D28       -0.40314   0.00023  -0.00303   0.00075  -0.00227  -0.40541
   D29       -0.01840   0.00022   0.00043   0.00215   0.00258  -0.01581
   D30        3.13002   0.00013   0.00015   0.00047   0.00062   3.13064
   D31        3.13258   0.00014   0.00018   0.00139   0.00156   3.13414
   D32       -0.00219   0.00005  -0.00010  -0.00029  -0.00040  -0.00259
   D33        0.03884  -0.00073  -0.00100   0.00003  -0.00097   0.03787
   D34       -3.11114  -0.00071  -0.00056   0.00051  -0.00006  -3.11120
   D35        3.09733   0.00071   0.00081   0.00019   0.00100   3.09833
   D36       -0.05265   0.00074   0.00124   0.00067   0.00191  -0.05074
   D37       -0.00061   0.00000   0.00001   0.00003   0.00004  -0.00057
   D38        3.14079   0.00001   0.00008   0.00005   0.00013   3.14092
   D39       -3.14108   0.00000  -0.00003   0.00026   0.00024  -3.14084
   D40        0.00033   0.00001   0.00005   0.00028   0.00033   0.00065
         Item               Value     Threshold  Converged?
 Maximum Force            0.000432     0.000450     YES
 RMS     Force            0.000108     0.000300     YES
 Maximum Displacement     0.015874     0.001800     NO 
 RMS     Displacement     0.003195     0.001200     NO 
 Predicted change in Energy=-2.966749D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:35:12 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.342566   -1.408587    0.141177
      2          6           0       -0.825399   -0.766542   -0.354406
      3          6           0       -0.954680    0.629150   -0.314882
      4          6           0        0.080827    1.446620    0.213732
      5          6           0        1.238087    0.805899    0.730389
      6          1           0       -1.643724   -1.370495   -0.767226
      7          1           0       -1.872145    1.099156   -0.692941
      8          1           0        2.042607    1.416263    1.162814
      9          6           0       -0.038190    2.941077    0.284124
     10          6           0       -0.741284    3.706576   -0.566773
     11          1           0       -1.330219    3.279656   -1.387179
     12          1           0        0.569566    3.421690    1.065936
     13          1           0       -0.761413    4.798651   -0.471665
     14          6           0        0.526642   -2.894937    0.120978
     15          1           0        1.480125   -3.241143    0.547592
     16          6           0       -0.340517   -3.804040   -0.356965
     17          1           0       -1.306164   -3.527182   -0.795211
     18          1           0       -0.113534   -4.876094   -0.327459
     19          6           0        1.369318   -0.590527    0.685981
     20          1           0        2.277531   -1.065191    1.081984
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421959   0.000000
     3  C    2.458294   1.402225   0.000000
     4  C    2.868097   2.458072   1.421255   0.000000
     5  C    2.460300   2.811997   2.435582   1.420108   0.000000
     6  H    2.184490   1.097650   2.162864   3.445649   3.909524
     7  H    3.448111   2.165898   1.097987   2.181029   3.432988
     8  H    3.451616   3.910506   3.433200   2.179509   1.098539
     9  C    4.368637   3.843679   2.558079   1.500840   2.527256
    10  C    5.276439   4.478946   3.095082   2.528330   3.743590
    11  H    5.207082   4.206326   2.883752   2.813181   4.147260
    12  H    4.923239   4.637304   3.468178   2.205905   2.720639
    13  H    6.334362   5.566796   4.176921   3.523527   4.624392
    14  C    1.497842   2.565944   3.847530   4.365372   3.817554
    15  H    2.194875   3.500384   4.653097   4.903531   4.058392
    16  C    2.540265   3.075957   4.475729   5.298364   4.992581
    17  H    2.843163   2.836649   4.198733   5.261219   5.251310
    18  H    3.528633   4.170838   5.569147   6.348809   5.935568
    19  C    1.421356   2.435194   2.808969   2.456256   1.403281
    20  H    2.178790   3.432285   3.907584   3.447980   2.169110
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481304   0.000000
     8  H    5.008005   4.343923   0.000000
     9  C    4.719400   2.776819   2.725229   0.000000
    10  C    5.160545   2.844890   3.998382   1.343263   0.000000
    11  H    4.701758   2.351643   4.620677   2.139446   1.096435
    12  H    5.587860   3.801284   2.490176   1.100720   2.113107
    13  H    6.238925   3.868973   4.687707   2.131865   1.096393
    14  C    2.797020   4.729633   4.687218   5.865554   6.757264
    15  H    3.871241   5.622707   4.731417   6.371385   7.378839
    16  C    2.790844   5.147825   5.936377   6.782257   7.524226
    17  H    2.183124   4.661952   6.283771   6.679155   7.259375
    18  H    3.850208   6.239383   6.816422   7.841421   8.608923
    19  C    3.434907   3.906857   2.169768   3.822930   4.948648
    20  H    4.346151   5.005453   2.493859   4.695671   5.882295
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105982   0.000000
    13  H    1.862539   2.455960   0.000000
    14  C    6.621787   6.387063   7.823146   0.000000
    15  H    7.359496   6.744712   8.408428   1.100449   0.000000
    16  C    7.226313   7.420517   8.613745   1.344196   2.109458
    17  H    6.832572   7.434316   8.349906   2.144368   3.106178
    18  H    8.313819   8.441647   9.697485   2.129766   2.445103
    19  C    5.154008   4.108754   5.909602   2.517864   2.656538
    20  H    6.163628   4.800990   6.784810   2.708711   2.378276
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095985   0.000000
    18  H    1.096217   1.860301   0.000000
    19  C    3.786547   4.239820   4.646719   0.000000
    20  H    4.052905   4.735834   4.714520   1.098624   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.32D-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        1.430763    0.217279   -0.012288
      2          6           0        0.706851   -1.001333    0.101309
      3          6           0       -0.694336   -1.007141    0.154927
      4          6           0       -1.435519    0.203743    0.088821
      5          6           0       -0.713610    1.423354   -0.001208
      6          1           0        1.250637   -1.953216    0.156539
      7          1           0       -1.228698   -1.961085    0.255049
      8          1           0       -1.264696    2.373141   -0.032808
      9          6           0       -2.934409    0.228092    0.161343
     10          6           0       -3.750032   -0.750360   -0.264973
     11          1           0       -3.368077   -1.689374   -0.682747
     12          1           0       -3.368730    1.168115    0.534580
     13          1           0       -4.840521   -0.653076   -0.206253
     14          6           0        2.926287    0.274549   -0.072772
     15          1           0        3.339834    1.291268   -0.151816
     16          6           0        3.770839   -0.770725   -0.041210
     17          1           0        3.425578   -1.808057    0.035740
     18          1           0        4.856254   -0.625873   -0.092037
     19          6           0        0.688429    1.428442   -0.060018
     20          1           0        1.226848    2.382754   -0.139825
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1641031           0.7013102           0.6041416
 Leave Link  202 at Wed Apr  4 10:35:12 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.1138973892 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=      5 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 Wed Apr  4 10:35:12 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:35:12 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:35:12 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000150   -0.000039   -0.000009 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:35:12 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306938117736    
 DIIS: error= 1.97D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306938117736     IErMin= 1 ErrMin= 1.97D-04
 ErrMax= 1.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 3.55D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=7.39D-05 MaxDP=9.87D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306946454450     Delta-E=       -0.000008336715 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306946454450     IErMin= 2 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-08 BMatP= 3.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.802D-01 0.108D+01
 Coeff:     -0.802D-01 0.108D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.99D-06 MaxDP=1.09D-04 DE=-8.34D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306946503539     Delta-E=       -0.000000049088 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306946503539     IErMin= 2 ErrMin= 1.60D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 3.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-01 0.623D+00 0.427D+00
 Coeff:     -0.495D-01 0.623D+00 0.427D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.97D-06 MaxDP=7.99D-05 DE=-4.91D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306946536659     Delta-E=       -0.000000033120 Rises=F Damp=F
 DIIS: error= 5.09D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306946536659     IErMin= 4 ErrMin= 5.09D-06
 ErrMax= 5.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-10 BMatP= 2.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-01 0.123D+00 0.181D+00 0.706D+00
 Coeff:     -0.105D-01 0.123D+00 0.181D+00 0.706D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.19D-07 MaxDP=2.18D-05 DE=-3.31D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306946537585     Delta-E=       -0.000000000926 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306946537585     IErMin= 5 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 9.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-02 0.682D-02 0.643D-01 0.440D+00 0.489D+00
 Coeff:     -0.101D-02 0.682D-02 0.643D-01 0.440D+00 0.489D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.88D-07 MaxDP=7.98D-06 DE=-9.26D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306946537965     Delta-E=       -0.000000000380 Rises=F Damp=F
 DIIS: error= 3.47D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306946537965     IErMin= 6 ErrMin= 3.47D-07
 ErrMax= 3.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-12 BMatP= 3.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-03-0.653D-02 0.113D-01 0.124D+00 0.196D+00 0.675D+00
 Coeff:      0.392D-03-0.653D-02 0.113D-01 0.124D+00 0.196D+00 0.675D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.10D-08 MaxDP=1.33D-06 DE=-3.80D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306946537974     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.46D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.306946537974     IErMin= 7 ErrMin= 1.46D-07
 ErrMax= 1.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 7.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.339D-03-0.455D-02-0.853D-03 0.212D-01 0.568D-01 0.377D+00
 Coeff-Com:  0.550D+00
 Coeff:      0.339D-03-0.455D-02-0.853D-03 0.212D-01 0.568D-01 0.377D+00
 Coeff:      0.550D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.56D-08 MaxDP=6.90D-07 DE=-8.53D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306946537974     Delta-E=       -0.000000000000 Rises=F Damp=F
 DIIS: error= 3.06D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.306946537974     IErMin= 8 ErrMin= 3.06D-08
 ErrMax= 3.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-14 BMatP= 1.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03-0.150D-02-0.124D-02-0.673D-03 0.971D-02 0.114D+00
 Coeff-Com:  0.247D+00 0.633D+00
 Coeff:      0.120D-03-0.150D-02-0.124D-02-0.673D-03 0.971D-02 0.114D+00
 Coeff:      0.247D+00 0.633D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.04D-09 MaxDP=1.34D-07 DE=-1.14D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306946538     A.U. after    8 cycles
            NFock=  8  Conv=0.80D-08     -V/T= 2.0172
 KE= 3.758503555278D+02 PE=-1.776864522328D+03 EE= 5.725933228734D+02
 Leave Link  502 at Wed Apr  4 10:35:18 2018, MaxMem=    52428800 cpu:              22.9 elap:               5.7
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:35:18 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:35:18 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:35:20 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.79264848D-02 1.27316522D-02-1.03472787D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000061    0.000006393    0.000015783
      2        6          -0.000049454    0.000023770    0.000040542
      3        6           0.000977902    0.000215108   -0.002200986
      4        6          -0.002556218   -0.000414419    0.004197783
      5        6           0.000006759   -0.000040239    0.000004656
      6        1           0.000009261    0.000018215   -0.000026329
      7        1          -0.000036540    0.000020841   -0.000040460
      8        1           0.000006237   -0.000008980    0.000019899
      9        6           0.003713897    0.000496868   -0.003614285
     10        6          -0.002120422   -0.000307226    0.001629672
     11        1          -0.000018626   -0.000010520   -0.000020644
     12        1           0.000007017   -0.000010095    0.000026338
     13        1          -0.000006736   -0.000000623   -0.000002115
     14        6          -0.000000814   -0.000026259   -0.000012927
     15        1          -0.000002317    0.000001443    0.000002834
     16        6           0.000012489    0.000014005    0.000004937
     17        1          -0.000000586    0.000001183    0.000000524
     18        1          -0.000000334    0.000000337    0.000001327
     19        6           0.000058399    0.000012138   -0.000036627
     20        1           0.000000148    0.000008062    0.000010079
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004197783 RMS     0.001037171
 Leave Link  716 at Wed Apr  4 10:35:20 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.002512815 RMS     0.000395798
 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 = .27015D-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= -2.33D-06 DEPred=-2.97D-06 R= 7.86D-01
 TightC=F SS=  1.41D+00  RLast= 9.83D-03 DXNew= 3.1675D+00 2.9505D-02
 Trust test= 7.86D-01 RLast= 9.83D-03 DXMaxT set to 1.88D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00237   0.01458   0.01618   0.01829   0.01932
     Eigenvalues ---    0.01939   0.01954   0.01993   0.02037   0.02150
     Eigenvalues ---    0.02357   0.02736   0.02849   0.03537   0.04039
     Eigenvalues ---    0.04415   0.13337   0.14431   0.15404   0.15881
     Eigenvalues ---    0.15997   0.16000   0.16012   0.16042   0.16104
     Eigenvalues ---    0.16199   0.17762   0.19347   0.22017   0.22364
     Eigenvalues ---    0.23042   0.24045   0.24945   0.32409   0.33095
     Eigenvalues ---    0.33640   0.33762   0.33838   0.33952   0.34037
     Eigenvalues ---    0.34103   0.34128   0.34201   0.34285   0.35834
     Eigenvalues ---    0.37916   0.40419   0.41119   0.43432   0.45437
     Eigenvalues ---    0.47308   0.56456   0.615901000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-3.68051832D-07.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -2.33D-06 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.2794926655D-03 NUsed= 3 OKEnD=F EnDIS=F
 InvSVX:  RCond= 2.67D-05 Info=           0 Equed=N FErr=  1.76D-15 BErr=  5.60D-17
 DidBck=T Rises=F RFO-DIIS coefs:    0.74748    0.23507    0.01745
 Iteration  1 RMS(Cart)=  0.00071278 RMS(Int)=  0.00000103
 Iteration  2 RMS(Cart)=  0.00000031 RMS(Int)=  0.00000102
 Iteration  1 RMS(Cart)=  0.00000036 RMS(Int)=  0.00000023
 ITry= 1 IFail=0 DXMaxC= 2.87D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68711   0.00005   0.00003   0.00007   0.00011   2.68722
    R2        2.83051   0.00001   0.00002   0.00001   0.00003   2.83054
    R3        2.68597   0.00003   0.00003  -0.00000   0.00003   2.68600
    R4        2.64982  -0.00003  -0.00007   0.00001  -0.00007   2.64975
    R5        2.07426  -0.00001  -0.00000  -0.00002  -0.00002   2.07424
    R6        2.68578  -0.00003  -0.00003   0.00004   0.00001   2.68579
    R7        2.07489   0.00005   0.00012  -0.00001   0.00011   2.07500
    R8        2.68362   0.00003  -0.00007   0.00008   0.00001   2.68363
    R9        2.83618  -0.00005  -0.00010   0.00004  -0.00006   2.83612
   R10        2.07594   0.00001   0.00002  -0.00000   0.00002   2.07596
   R11        2.65182  -0.00003  -0.00003   0.00001  -0.00001   2.65180
   R12        2.53840  -0.00008  -0.00008  -0.00006  -0.00014   2.53826
   R13        2.08006   0.00002   0.00006  -0.00003   0.00004   2.08010
   R14        2.07196   0.00003   0.00018  -0.00015   0.00004   2.07200
   R15        2.07188  -0.00000  -0.00004   0.00004   0.00000   2.07189
   R16        2.07955  -0.00000   0.00000  -0.00001  -0.00001   2.07954
   R17        2.54016  -0.00002  -0.00002  -0.00001  -0.00003   2.54013
   R18        2.07111   0.00000   0.00001  -0.00001  -0.00000   2.07111
   R19        2.07155  -0.00000   0.00000  -0.00000  -0.00000   2.07155
   R20        2.07610   0.00000   0.00000  -0.00000  -0.00000   2.07610
    A1        2.14635  -0.00001  -0.00000  -0.00001  -0.00002   2.14633
    A2        2.05676   0.00002   0.00005   0.00002   0.00007   2.05683
    A3        2.08005  -0.00002  -0.00004  -0.00001  -0.00005   2.08000
    A4        2.11218   0.00000  -0.00007   0.00006  -0.00001   2.11217
    A5        2.08863   0.00002   0.00007   0.00001   0.00008   2.08871
    A6        2.08234  -0.00002   0.00001  -0.00007  -0.00006   2.08228
    A7        2.11274  -0.00004  -0.00002  -0.00007  -0.00009   2.11265
    A8        2.08679   0.00002   0.00018  -0.00014   0.00004   2.08683
    A9        2.08364   0.00002  -0.00016   0.00021   0.00005   2.08369
   A10        2.05957   0.00007   0.00015  -0.00001   0.00014   2.05971
   A11        2.13222  -0.00015  -0.00054  -0.00012  -0.00065   2.13157
   A12        2.09072   0.00010   0.00040   0.00012   0.00052   2.09124
   A13        2.08212   0.00003   0.00016  -0.00002   0.00014   2.08226
   A14        2.11025  -0.00002  -0.00013   0.00007  -0.00006   2.11019
   A15        2.09078  -0.00000  -0.00003  -0.00005  -0.00008   2.09070
   A16        2.18861  -0.00002  -0.00042   0.00022  -0.00019   2.18841
   A17        2.00899  -0.00002  -0.00007   0.00008   0.00001   2.00900
   A18        2.08300   0.00013   0.00050  -0.00029   0.00021   2.08322
   A19        2.13322  -0.00000  -0.00023   0.00021  -0.00003   2.13319
   A20        2.12034   0.00001   0.00019  -0.00011   0.00008   2.12041
   A21        2.02961  -0.00000   0.00005  -0.00010  -0.00005   2.02956
   A22        1.99703   0.00000   0.00000  -0.00000  -0.00000   1.99703
   A23        2.21011  -0.00000   0.00000  -0.00003  -0.00002   2.21008
   A24        2.07605   0.00000  -0.00000   0.00003   0.00003   2.07607
   A25        2.14091  -0.00000   0.00001  -0.00002  -0.00001   2.14090
   A26        2.11561   0.00000  -0.00000   0.00001   0.00001   2.11562
   A27        2.02666   0.00000  -0.00000   0.00001   0.00000   2.02667
   A28        2.11450  -0.00002   0.00002  -0.00008  -0.00006   2.11445
   A29        2.07907   0.00002   0.00003   0.00006   0.00009   2.07916
   A30        2.08960   0.00000  -0.00005   0.00002  -0.00004   2.08957
    D1        3.14131   0.00002   0.00027   0.00015   0.00043  -3.14145
    D2        0.00873  -0.00006  -0.00036  -0.00012  -0.00048   0.00825
    D3        0.00766  -0.00006   0.00013   0.00003   0.00016   0.00783
    D4       -3.12492  -0.00015  -0.00050  -0.00023  -0.00074  -3.12566
    D5       -3.13309  -0.00004  -0.00005   0.00022   0.00017  -3.13292
    D6        0.00978  -0.00004  -0.00011   0.00024   0.00013   0.00991
    D7        0.00046   0.00005   0.00010   0.00034   0.00043   0.00089
    D8       -3.13986   0.00004   0.00003   0.00036   0.00040  -3.13946
    D9       -0.00335   0.00008   0.00020   0.00002   0.00022  -0.00313
   D10        3.13341   0.00012  -0.00016  -0.00003  -0.00020   3.13321
   D11       -3.13731  -0.00000   0.00006  -0.00010  -0.00004  -3.13735
   D12       -0.00055   0.00004  -0.00030  -0.00015  -0.00045  -0.00100
   D13        0.00712  -0.00018  -0.00021  -0.00006  -0.00027   0.00684
   D14       -3.12862  -0.00014  -0.00069  -0.00009  -0.00078  -3.12940
   D15        3.13973  -0.00010   0.00042   0.00020   0.00063   3.14036
   D16        0.00399  -0.00006  -0.00005   0.00017   0.00012   0.00411
   D17       -0.02565   0.00040  -0.00004   0.00004   0.00000  -0.02565
   D18       -3.12783  -0.00048  -0.00050   0.00018  -0.00032  -3.12816
   D19        3.11010   0.00036   0.00043   0.00007   0.00051   3.11061
   D20        0.00791  -0.00052  -0.00003   0.00021   0.00018   0.00810
   D21       -3.11999  -0.00033   0.00023   0.00006   0.00029  -3.11970
   D22        0.02992  -0.00039   0.00037   0.00001   0.00038   0.03030
   D23       -0.01684   0.00052   0.00066  -0.00008   0.00058  -0.01626
   D24        3.13308   0.00046   0.00080  -0.00013   0.00067   3.13374
   D25       -0.52360   0.00251   0.00000   0.00000  -0.00000  -0.52360
   D26        2.69609   0.00116  -0.00034  -0.00013  -0.00047   2.69562
   D27        2.65808   0.00162  -0.00046   0.00015  -0.00032   2.65776
   D28       -0.40541   0.00027  -0.00080   0.00001  -0.00079  -0.40620
   D29       -0.01581   0.00015  -0.00046  -0.00004  -0.00049  -0.01631
   D30        3.13064   0.00011  -0.00009   0.00001  -0.00008   3.13057
   D31        3.13414   0.00010  -0.00032  -0.00009  -0.00041   3.13374
   D32       -0.00259   0.00006   0.00005  -0.00004   0.00001  -0.00258
   D33        0.03787  -0.00070  -0.00021  -0.00011  -0.00032   0.03755
   D34       -3.11120  -0.00070  -0.00024  -0.00011  -0.00035  -3.11155
   D35        3.09833   0.00070   0.00012   0.00004   0.00016   3.09849
   D36       -0.05074   0.00069   0.00008   0.00005   0.00013  -0.05061
   D37       -0.00057   0.00000  -0.00001   0.00003   0.00002  -0.00056
   D38        3.14092   0.00000   0.00000   0.00003   0.00003   3.14096
   D39       -3.14084  -0.00000  -0.00007   0.00006  -0.00002  -3.14086
   D40        0.00065   0.00000  -0.00006   0.00006  -0.00000   0.00065
         Item               Value     Threshold  Converged?
 Maximum Force            0.000147     0.000450     YES
 RMS     Force            0.000027     0.000300     YES
 Maximum Displacement     0.002869     0.001800     NO 
 RMS     Displacement     0.000713     0.001200     YES
 Predicted change in Energy=-1.756033D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:35:20 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.342533   -1.408443    0.141487
      2          6           0       -0.825590   -0.766216   -0.353648
      3          6           0       -0.954627    0.629463   -0.314112
      4          6           0        0.081172    1.446659    0.214372
      5          6           0        1.238435    0.805806    0.730878
      6          1           0       -1.643860   -1.369933   -0.766898
      7          1           0       -1.871902    1.099717   -0.692487
      8          1           0        2.043060    1.415944    1.163453
      9          6           0       -0.038181    2.941090    0.284059
     10          6           0       -0.741412    3.705782   -0.567337
     11          1           0       -1.329889    3.278137   -1.387720
     12          1           0        0.569055    3.422179    1.066008
     13          1           0       -0.762231    4.797893   -0.472782
     14          6           0        0.526584   -2.894806    0.120767
     15          1           0        1.480085   -3.241173    0.547201
     16          6           0       -0.340648   -3.803698   -0.357403
     17          1           0       -1.306317   -3.526638   -0.795471
     18          1           0       -0.113726   -4.875775   -0.328268
     19          6           0        1.369614   -0.590604    0.686042
     20          1           0        2.277846   -1.065384    1.081859
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422016   0.000000
     3  C    2.458304   1.402189   0.000000
     4  C    2.867966   2.457983   1.421261   0.000000
     5  C    2.460268   2.812055   2.435698   1.420116   0.000000
     6  H    2.184583   1.097640   2.162786   3.445550   3.909577
     7  H    3.448203   2.165937   1.098044   2.181115   3.433155
     8  H    3.451575   3.910572   3.433348   2.179611   1.098549
     9  C    4.368491   3.843280   2.557597   1.500809   2.527615
    10  C    5.275668   4.477892   3.094078   2.528112   3.743664
    11  H    5.205719   4.204809   2.882522   2.812847   4.146948
    12  H    4.923512   4.637145   3.467795   2.205900   2.721359
    13  H    6.333754   5.565745   4.175883   3.523391   4.624741
    14  C    1.497858   2.565997   3.847542   4.365258   3.817525
    15  H    2.194886   3.500440   4.653118   4.903417   4.058345
    16  C    2.540251   3.075953   4.475686   5.298218   4.992533
    17  H    2.843123   2.836589   4.198639   5.261045   5.251245
    18  H    3.528630   4.170836   5.569108   6.348670   5.935528
    19  C    1.421371   2.435307   2.809087   2.456215   1.403273
    20  H    2.178859   3.432419   3.907701   3.447937   2.169081
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481272   0.000000
     8  H    5.008068   4.344128   0.000000
     9  C    4.718860   2.776118   2.725981   0.000000
    10  C    5.159178   2.843457   3.999035   1.343191   0.000000
    11  H    4.699847   2.350031   4.620935   2.139382   1.096455
    12  H    5.587564   3.800581   2.491419   1.100739   2.113190
    13  H    6.237456   3.867318   4.688763   2.131847   1.096395
    14  C    2.797144   4.729729   4.687159   5.865434   6.756409
    15  H    3.871359   5.622808   4.731325   6.371401   7.378172
    16  C    2.790925   5.147864   5.936306   6.781971   7.523096
    17  H    2.183146   4.661936   6.283695   6.678702   7.258034
    18  H    3.850277   6.239418   6.816354   7.841175   8.607802
    19  C    3.435027   3.907039   2.169720   3.823132   4.948365
    20  H    4.346312   5.005634   2.493746   4.695987   5.882158
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106046   0.000000
    13  H    1.862527   2.456173   0.000000
    14  C    6.620216   6.387456   7.822466   0.000000
    15  H    7.358076   6.745324   8.408027   1.100446   0.000000
    16  C    7.224441   7.420712   8.612690   1.344181   2.109458
    17  H    6.830541   7.434258   8.348532   2.144348   3.106171
    18  H    8.311906   8.441933   9.696458   2.129757   2.445119
    19  C    5.153151   4.109464   5.909613   2.517854   2.656501
    20  H    6.162852   4.801920   6.785056   2.708765   2.378306
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095985   0.000000
    18  H    1.096216   1.860302   0.000000
    19  C    3.786522   4.239786   4.646699   0.000000
    20  H    4.052944   4.735860   4.714569   1.098623   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 2.55D-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        1.430641    0.217309   -0.012071
      2          6           0        0.706530   -1.001208    0.101973
      3          6           0       -0.694628   -1.006792    0.155460
      4          6           0       -1.435511    0.204270    0.089096
      5          6           0       -0.713463    1.423799   -0.001048
      6          1           0        1.250077   -1.953239    0.156801
      7          1           0       -1.229232   -1.960706    0.255196
      8          1           0       -1.264310    2.373738   -0.032569
      9          6           0       -2.934402    0.227988    0.161140
     10          6           0       -3.749229   -0.750871   -0.265536
     11          1           0       -3.366516   -1.689522   -0.683484
     12          1           0       -3.369236    1.167657    0.534729
     13          1           0       -4.839804   -0.654450   -0.206984
     14          6           0        2.926175    0.274296   -0.072972
     15          1           0        3.339890    1.290932   -0.152167
     16          6           0        3.770506   -0.771143   -0.041567
     17          1           0        3.425035   -1.808393    0.035536
     18          1           0        4.855939   -0.626530   -0.092669
     19          6           0        0.688556    1.428628   -0.060182
     20          1           0        1.227097    2.382856   -0.140147
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1626740           0.7014343           0.6042178
 Leave Link  202 at Wed Apr  4 10:35:20 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.1222522581 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=      5 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 Wed Apr  4 10:35:20 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:35:20 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:35:20 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000024    0.000008    0.000010 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:35:21 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306946226202    
 DIIS: error= 4.47D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306946226202     IErMin= 1 ErrMin= 4.47D-05
 ErrMax= 4.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.92D-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=1.78D-05 MaxDP=1.95D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306946701340     Delta-E=       -0.000000475138 Rises=F Damp=F
 DIIS: error= 3.80D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306946701340     IErMin= 2 ErrMin= 3.80D-06
 ErrMax= 3.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 1.92D-07
 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=2.14D-06 MaxDP=1.80D-05 DE=-4.75D-07 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306946705007     Delta-E=       -0.000000003667 Rises=F Damp=F
 DIIS: error= 3.95D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306946705007     IErMin= 2 ErrMin= 3.80D-06
 ErrMax= 3.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 1.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.492D-01 0.597D+00 0.452D+00
 Coeff:     -0.492D-01 0.597D+00 0.452D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.43D-07 MaxDP=1.35D-05 DE=-3.67D-09 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306946706369     Delta-E=       -0.000000001362 Rises=F Damp=F
 DIIS: error= 7.68D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306946706369     IErMin= 4 ErrMin= 7.68D-07
 ErrMax= 7.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.671D-02 0.722D-01 0.178D+00 0.757D+00
 Coeff:     -0.671D-02 0.722D-01 0.178D+00 0.757D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.87D-07 MaxDP=4.08D-06 DE=-1.36D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306946706419     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 3.60D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306946706419     IErMin= 5 ErrMin= 3.60D-07
 ErrMax= 3.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 4.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.363D-03-0.965D-02 0.632D-01 0.432D+00 0.514D+00
 Coeff:      0.363D-03-0.965D-02 0.632D-01 0.432D+00 0.514D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=7.57D-08 MaxDP=1.66D-06 DE=-5.01D-11 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306946706433     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306946706433     IErMin= 6 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-13 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.713D-03-0.105D-01 0.163D-01 0.151D+00 0.267D+00 0.575D+00
 Coeff:      0.713D-03-0.105D-01 0.163D-01 0.151D+00 0.267D+00 0.575D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.48D-08 MaxDP=4.36D-07 DE=-1.39D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306946706431     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 3.55D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306946706433     IErMin= 7 ErrMin= 3.55D-08
 ErrMax= 3.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-14 BMatP= 6.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-03-0.466D-02-0.510D-03 0.203D-01 0.712D-01 0.312D+00
 Coeff-Com:  0.601D+00
 Coeff:      0.362D-03-0.466D-02-0.510D-03 0.203D-01 0.712D-01 0.312D+00
 Coeff:      0.601D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=7.93D-09 MaxDP=1.60D-07 DE= 1.93D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306946706     A.U. after    7 cycles
            NFock=  7  Conv=0.79D-08     -V/T= 2.0172
 KE= 3.758504309150D+02 PE=-1.776881380310D+03 EE= 5.726017504306D+02
 Leave Link  502 at Wed Apr  4 10:35:26 2018, MaxMem=    52428800 cpu:              20.1 elap:               5.1
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:35:26 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:35:26 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:35:27 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.79534875D-02 1.26465548D-02-1.16406446D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000006256    0.000003977   -0.000006561
      2        6           0.000008845   -0.000008685    0.000000048
      3        6           0.000993627    0.000195125   -0.002222849
      4        6          -0.002608302   -0.000413034    0.004154898
      5        6          -0.000004543    0.000002944   -0.000001868
      6        1          -0.000001287   -0.000001732    0.000002039
      7        1          -0.000001084   -0.000001160    0.000000305
      8        1          -0.000001189    0.000002946   -0.000000593
      9        6           0.003791738    0.000461954   -0.003487514
     10        6          -0.002165191   -0.000241921    0.001566473
     11        1          -0.000006718   -0.000001608   -0.000008543
     12        1           0.000003405    0.000003528    0.000002345
     13        1           0.000000144   -0.000001296   -0.000000917
     14        6          -0.000002262   -0.000002588   -0.000000579
     15        1           0.000000361    0.000000173    0.000000841
     16        6           0.000000948   -0.000000772    0.000000081
     17        1          -0.000000645    0.000000297    0.000000709
     18        1          -0.000000025    0.000000122   -0.000000003
     19        6          -0.000001326    0.000001187    0.000002101
     20        1          -0.000000240    0.000000541   -0.000000413
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004154898 RMS     0.001034068
 Leave Link  716 at Wed Apr  4 10:35:27 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.002498419 RMS     0.000392645
 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 = .27922D-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= -1.68D-07 DEPred=-1.76D-07 R= 9.59D-01
 Trust test= 9.59D-01 RLast= 2.59D-03 DXMaxT set to 1.88D+00
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00237   0.01479   0.01625   0.01834   0.01937
     Eigenvalues ---    0.01938   0.01963   0.01994   0.02051   0.02165
     Eigenvalues ---    0.02366   0.02742   0.02850   0.03538   0.04039
     Eigenvalues ---    0.04424   0.13315   0.14444   0.15442   0.15832
     Eigenvalues ---    0.15995   0.16000   0.16015   0.16052   0.16100
     Eigenvalues ---    0.16228   0.17952   0.18960   0.22020   0.22410
     Eigenvalues ---    0.22980   0.24022   0.24943   0.32430   0.33188
     Eigenvalues ---    0.33640   0.33780   0.33838   0.33954   0.34068
     Eigenvalues ---    0.34103   0.34129   0.34191   0.34282   0.35700
     Eigenvalues ---    0.37748   0.40264   0.41085   0.43721   0.46002
     Eigenvalues ---    0.47389   0.56454   0.620001000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     5    4    3    2
 RFO step:  Lambda=-1.58292537D-08.
 NNeg= 0 NGDIIS= 4 SimSw=  2.50D-01 Rises=F DC= -1.68D-07 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.2383964879D-04 NUsed= 4 OKEnD=F EnDIS=F
 InvSVX:  RCond= 7.39D-06 Info=           0 Equed=N FErr=  3.24D-15 BErr=  9.44D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.85170    0.11595    0.03053    0.00182
 Iteration  1 RMS(Cart)=  0.00003336 RMS(Int)=  0.00000021
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000021
 Iteration  1 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000023
 ITry= 1 IFail=0 DXMaxC= 1.03D-04 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68722  -0.00000  -0.00001  -0.00000  -0.00002   2.68720
    R2        2.83054   0.00000  -0.00000   0.00001   0.00001   2.83055
    R3        2.68600   0.00001  -0.00000   0.00001   0.00001   2.68601
    R4        2.64975   0.00001   0.00000   0.00001   0.00001   2.64977
    R5        2.07424   0.00000   0.00000  -0.00000   0.00000   2.07424
    R6        2.68579  -0.00001  -0.00001  -0.00000  -0.00001   2.68579
    R7        2.07500   0.00000  -0.00000   0.00000   0.00000   2.07500
    R8        2.68363  -0.00002  -0.00001  -0.00001  -0.00002   2.68361
    R9        2.83612   0.00000  -0.00000   0.00001   0.00001   2.83613
   R10        2.07596   0.00000   0.00000   0.00000   0.00000   2.07596
   R11        2.65180   0.00000  -0.00000   0.00000   0.00000   2.65180
   R12        2.53826   0.00001   0.00001   0.00001   0.00002   2.53828
   R13        2.08010   0.00001   0.00000   0.00001   0.00001   2.08011
   R14        2.07200   0.00001   0.00002   0.00001   0.00003   2.07203
   R15        2.07189  -0.00000  -0.00001   0.00000  -0.00000   2.07188
   R16        2.07954   0.00000   0.00000   0.00000   0.00000   2.07954
   R17        2.54013  -0.00000   0.00000  -0.00000  -0.00000   2.54013
   R18        2.07111   0.00000   0.00000  -0.00000   0.00000   2.07111
   R19        2.07155  -0.00000   0.00000  -0.00000  -0.00000   2.07155
   R20        2.07610  -0.00000   0.00000  -0.00000  -0.00000   2.07610
    A1        2.14633  -0.00000   0.00000  -0.00000  -0.00000   2.14633
    A2        2.05683   0.00001  -0.00000   0.00000  -0.00000   2.05682
    A3        2.08000  -0.00000   0.00000   0.00000   0.00000   2.08000
    A4        2.11217  -0.00000  -0.00001   0.00001  -0.00000   2.11217
    A5        2.08871   0.00000  -0.00000  -0.00000  -0.00001   2.08870
    A6        2.08228   0.00000   0.00001  -0.00000   0.00001   2.08229
    A7        2.11265  -0.00001   0.00001  -0.00002  -0.00000   2.11265
    A8        2.08683   0.00001   0.00002  -0.00002  -0.00001   2.08683
    A9        2.08369   0.00001  -0.00003   0.00004   0.00001   2.08370
   A10        2.05971   0.00003  -0.00000   0.00001   0.00001   2.05972
   A11        2.13157   0.00000   0.00003  -0.00003  -0.00000   2.13157
   A12        2.09124  -0.00000  -0.00003   0.00002  -0.00001   2.09124
   A13        2.08226   0.00000  -0.00000  -0.00002  -0.00002   2.08224
   A14        2.11019  -0.00001  -0.00001   0.00000  -0.00000   2.11019
   A15        2.09070   0.00001   0.00001   0.00001   0.00002   2.09072
   A16        2.18841   0.00002  -0.00003  -0.00001  -0.00004   2.18837
   A17        2.00900  -0.00002  -0.00001   0.00004   0.00002   2.00903
   A18        2.08322   0.00009   0.00003  -0.00002   0.00001   2.08323
   A19        2.13319   0.00000  -0.00003   0.00004   0.00001   2.13321
   A20        2.12041  -0.00000   0.00001  -0.00001  -0.00000   2.12041
   A21        2.02956  -0.00000   0.00001  -0.00003  -0.00001   2.02954
   A22        1.99703  -0.00000   0.00000  -0.00000  -0.00000   1.99702
   A23        2.21008   0.00000   0.00000   0.00000   0.00000   2.21009
   A24        2.07607  -0.00000  -0.00000   0.00000   0.00000   2.07607
   A25        2.14090  -0.00000   0.00000  -0.00000  -0.00000   2.14090
   A26        2.11562   0.00000  -0.00000   0.00000   0.00000   2.11562
   A27        2.02667   0.00000  -0.00000   0.00000   0.00000   2.02667
   A28        2.11445   0.00000   0.00001  -0.00001   0.00000   2.11445
   A29        2.07916   0.00000  -0.00001   0.00001   0.00000   2.07916
   A30        2.08957  -0.00000  -0.00000   0.00000  -0.00000   2.08957
    D1       -3.14145   0.00001  -0.00003  -0.00002  -0.00005  -3.14150
    D2        0.00825  -0.00005   0.00002  -0.00002   0.00001   0.00826
    D3        0.00783  -0.00007  -0.00001   0.00001   0.00001   0.00783
    D4       -3.12566  -0.00012   0.00005   0.00002   0.00007  -3.12559
    D5       -3.13292  -0.00004  -0.00003   0.00002  -0.00001  -3.13293
    D6        0.00991  -0.00004  -0.00003   0.00001  -0.00003   0.00988
    D7        0.00089   0.00004  -0.00005  -0.00001  -0.00007   0.00083
    D8       -3.13946   0.00004  -0.00006  -0.00003  -0.00009  -3.13955
    D9       -0.00313   0.00007  -0.00001  -0.00001  -0.00002  -0.00315
   D10        3.13321   0.00012   0.00001  -0.00002  -0.00001   3.13320
   D11       -3.13735  -0.00000   0.00001   0.00002   0.00004  -3.13731
   D12       -0.00100   0.00005   0.00003   0.00002   0.00004  -0.00096
   D13        0.00684  -0.00017   0.00002  -0.00001   0.00001   0.00685
   D14       -3.12940  -0.00012   0.00003  -0.00000   0.00002  -3.12938
   D15        3.14036  -0.00012  -0.00004  -0.00001  -0.00005   3.14031
   D16        0.00411  -0.00006  -0.00002  -0.00001  -0.00003   0.00408
   D17       -0.02565   0.00040  -0.00001  -0.00000  -0.00001  -0.02566
   D18       -3.12816  -0.00047  -0.00001   0.00000  -0.00001  -3.12816
   D19        3.11061   0.00034  -0.00002  -0.00001  -0.00003   3.11058
   D20        0.00810  -0.00052  -0.00002  -0.00000  -0.00002   0.00807
   D21       -3.11970  -0.00034  -0.00001   0.00002   0.00001  -3.11969
   D22        0.03030  -0.00040  -0.00000   0.00000   0.00000   0.03030
   D23       -0.01626   0.00051  -0.00001   0.00002   0.00001  -0.01625
   D24        3.13374   0.00045  -0.00000   0.00000  -0.00000   3.13374
   D25       -0.52360   0.00250   0.00000   0.00000   0.00000  -0.52360
   D26        2.69562   0.00116   0.00004  -0.00000   0.00004   2.69567
   D27        2.65776   0.00161   0.00000   0.00001   0.00001   2.65777
   D28       -0.40620   0.00028   0.00005   0.00000   0.00005  -0.40615
   D29       -0.01631   0.00017   0.00001   0.00000   0.00001  -0.01629
   D30        3.13057   0.00011  -0.00000   0.00001   0.00001   3.13057
   D31        3.13374   0.00011   0.00002  -0.00001   0.00000   3.13374
   D32       -0.00258   0.00006   0.00001  -0.00001   0.00000  -0.00258
   D33        0.03755  -0.00069   0.00003   0.00000   0.00004   0.03759
   D34       -3.11155  -0.00069   0.00003   0.00000   0.00003  -3.11152
   D35        3.09849   0.00069  -0.00002   0.00001  -0.00001   3.09848
   D36       -0.05061   0.00069  -0.00002   0.00001  -0.00001  -0.05062
   D37       -0.00056  -0.00000  -0.00000  -0.00001  -0.00001  -0.00056
   D38        3.14096   0.00000  -0.00001   0.00001   0.00001   3.14096
   D39       -3.14086  -0.00000  -0.00001  -0.00002  -0.00003  -3.14089
   D40        0.00065  -0.00000  -0.00001  -0.00000  -0.00001   0.00064
         Item               Value     Threshold  Converged?
 Maximum Force            0.000011     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.000103     0.001800     YES
 RMS     Displacement     0.000033     0.001200     YES
 Predicted change in Energy=-1.571124D-09
 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)                  1.0976         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4213         -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)                  1.0985         -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)             122.9759         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8474         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1752         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              121.0183         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.6741         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3059         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.0461         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.5666         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.3866         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.0127         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              122.1301         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              119.8195         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.3047         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.9051         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7884         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             125.3869         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             115.1074         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            119.3595         -DE/DX =    0.0001              !
 ! A19   A(9,10,11)            122.2229         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.4908         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.285          -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4213         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6285         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9502         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6644         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2163         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1194         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.149          -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1269         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.7234         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)          -179.9916         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.4729         -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)             0.4484         -DE/DX =   -0.0001              !
 ! D4    D(19,1,2,6)          -179.0871         -DE/DX =   -0.0001              !
 ! D5    D(2,1,14,15)         -179.5032         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)            0.5677         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.0512         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)        -179.8779         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)            -0.1796         -DE/DX =    0.0001              !
 ! D10   D(2,1,19,20)          179.5197         -DE/DX =    0.0001              !
 ! D11   D(14,1,19,5)         -179.7568         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.0575         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)              0.392          -DE/DX =   -0.0002              !
 ! D14   D(1,2,3,7)           -179.3016         -DE/DX =   -0.0001              !
 ! D15   D(6,2,3,4)            179.9292         -DE/DX =   -0.0001              !
 ! D16   D(6,2,3,7)              0.2356         -DE/DX =   -0.0001              !
 ! D17   D(2,3,4,5)             -1.4694         -DE/DX =    0.0004              !
 ! D18   D(2,3,4,9)           -179.2301         -DE/DX =   -0.0005              !
 ! D19   D(7,3,4,5)            178.2248         -DE/DX =    0.0003              !
 ! D20   D(7,3,4,9)              0.464          -DE/DX =   -0.0005              !
 ! D21   D(3,4,5,8)           -178.7458         -DE/DX =   -0.0003              !
 ! D22   D(3,4,5,19)             1.736          -DE/DX =   -0.0004              !
 ! D23   D(9,4,5,8)             -0.9314         -DE/DX =    0.0005              !
 ! D24   D(9,4,5,19)           179.5503         -DE/DX =    0.0004              !
 ! D25   D(3,4,9,10)           -29.9999         -DE/DX =    0.0025              !
 ! D26   D(3,4,9,12)           154.4478         -DE/DX =    0.0012              !
 ! D27   D(5,4,9,10)           152.2787         -DE/DX =    0.0016              !
 ! D28   D(5,4,9,12)           -23.2736         -DE/DX =    0.0003              !
 ! D29   D(4,5,19,1)            -0.9343         -DE/DX =    0.0002              !
 ! D30   D(4,5,19,20)          179.3682         -DE/DX =    0.0001              !
 ! D31   D(8,5,19,1)           179.5498         -DE/DX =    0.0001              !
 ! D32   D(8,5,19,20)           -0.1477         -DE/DX =    0.0001              !
 ! D33   D(4,9,10,11)            2.1515         -DE/DX =   -0.0007              !
 ! D34   D(4,9,10,13)         -178.2785         -DE/DX =   -0.0007              !
 ! D35   D(12,9,10,11)         177.5302         -DE/DX =    0.0007              !
 ! D36   D(12,9,10,13)          -2.8999         -DE/DX =    0.0007              !
 ! D37   D(1,14,16,17)          -0.0318         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         179.9636         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -179.958          -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0374         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02478165 RMS(Int)=  0.04690805
 Iteration  2 RMS(Cart)=  0.01096506 RMS(Int)=  0.04415177
 Iteration  3 RMS(Cart)=  0.00492615 RMS(Int)=  0.04316187
 Iteration  4 RMS(Cart)=  0.00222267 RMS(Int)=  0.04277058
 Iteration  5 RMS(Cart)=  0.00100388 RMS(Int)=  0.04260551
 Iteration  6 RMS(Cart)=  0.00045358 RMS(Int)=  0.04253334
 Iteration  7 RMS(Cart)=  0.00020497 RMS(Int)=  0.04250122
 Iteration  8 RMS(Cart)=  0.00009263 RMS(Int)=  0.04248681
 Iteration  9 RMS(Cart)=  0.00004186 RMS(Int)=  0.04248032
 Iteration 10 RMS(Cart)=  0.00001892 RMS(Int)=  0.04247739
 Iteration 11 RMS(Cart)=  0.00000855 RMS(Int)=  0.04247606
 Iteration 12 RMS(Cart)=  0.00000386 RMS(Int)=  0.04247547
 Iteration 13 RMS(Cart)=  0.00000175 RMS(Int)=  0.04247520
 Iteration 14 RMS(Cart)=  0.00000079 RMS(Int)=  0.04247507
 Iteration  1 RMS(Cart)=  0.02437095 RMS(Int)=  0.03035496
 Iteration  2 RMS(Cart)=  0.02426504 RMS(Int)=  0.02829390
 Iteration  3 RMS(Cart)=  0.02186340 RMS(Int)=  0.03213855
 Iteration  4 RMS(Cart)=  0.01204840 RMS(Int)=  0.03604534
 Iteration  5 RMS(Cart)=  0.00662732 RMS(Int)=  0.03856936
 Iteration  6 RMS(Cart)=  0.00363920 RMS(Int)=  0.04004490
 Iteration  7 RMS(Cart)=  0.00199608 RMS(Int)=  0.04087786
 Iteration  8 RMS(Cart)=  0.00109409 RMS(Int)=  0.04134103
 Iteration  9 RMS(Cart)=  0.00059945 RMS(Int)=  0.04159670
 Iteration 10 RMS(Cart)=  0.00032837 RMS(Int)=  0.04173732
 Iteration 11 RMS(Cart)=  0.00017985 RMS(Int)=  0.04181450
 Iteration 12 RMS(Cart)=  0.00009850 RMS(Int)=  0.04185682
 Iteration 13 RMS(Cart)=  0.00005394 RMS(Int)=  0.04188001
 Iteration 14 RMS(Cart)=  0.00002954 RMS(Int)=  0.04189272
 Iteration 15 RMS(Cart)=  0.00001618 RMS(Int)=  0.04189968
 Iteration 16 RMS(Cart)=  0.00000886 RMS(Int)=  0.04190349
 Iteration 17 RMS(Cart)=  0.00000485 RMS(Int)=  0.04190558
 Iteration 18 RMS(Cart)=  0.00000266 RMS(Int)=  0.04190672
 Iteration 19 RMS(Cart)=  0.00000146 RMS(Int)=  0.04190735
 Iteration 20 RMS(Cart)=  0.00000080 RMS(Int)=  0.04190769
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:35:28 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.343760   -1.408974    0.155791
      2          6           0       -0.775875   -0.747938   -0.418561
      3          6           0       -0.876336    0.650635   -0.402378
      4          6           0        0.119259    1.454704    0.218755
      5          6           0        1.255518    0.794366    0.759325
      6          1           0       -1.574662   -1.338282   -0.886080
      7          1           0       -1.747311    1.135228   -0.864057
      8          1           0        2.062446    1.393156    1.203344
      9          6           0        0.087030    2.954623    0.155209
     10          6           0       -0.856999    3.678956   -0.476080
     11          1           0       -1.643436    3.215503   -1.089916
     12          1           0        0.785892    3.472599    0.831153
     13          1           0       -0.885184    4.772205   -0.397850
     14          6           0        0.497703   -2.898945    0.161133
     15          1           0        1.418830   -3.259580    0.643693
     16          6           0       -0.360574   -3.795611   -0.354932
     17          1           0       -1.294661   -3.504154   -0.849024
     18          1           0       -0.157961   -4.871682   -0.301817
     19          6           0        1.359601   -0.604901    0.738376
     20          1           0        2.242959   -1.091910    1.173914
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421418   0.000000
     3  C    2.458084   1.402270   0.000000
     4  C    2.873154   2.461517   1.422513   0.000000
     5  C    2.459729   2.809391   2.432081   1.421037   0.000000
     6  H    2.184224   1.097789   2.162734   3.448304   3.907105
     7  H    3.447554   2.165287   1.098442   2.181429   3.430531
     8  H    3.450099   3.907803   3.430178   2.179261   1.098560
     9  C    4.371142   3.844837   2.558776   1.501610   2.529235
    10  C    5.265749   4.428011   3.029279   2.526494   3.782831
    11  H    5.185221   4.112450   2.764000   2.814272   4.205417
    12  H    4.947863   4.670529   3.499726   2.211636   2.720044
    13  H    6.326436   5.521264   4.121582   3.520642   4.663139
    14  C    1.497913   2.566102   3.847733   4.370446   3.817416
    15  H    2.195123   3.500494   4.653153   4.908556   4.058882
    16  C    2.540268   3.076497   4.476312   5.303316   4.992115
    17  H    2.843212   2.837457   4.199614   5.265889   5.250474
    18  H    3.528664   4.171416   5.569754   6.353818   5.935322
    19  C    1.420518   2.432945   2.806618   2.459762   1.403290
    20  H    2.178087   3.430401   3.905274   3.450749   2.169092
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.479626   0.000000
     8  H    5.005498   4.342226   0.000000
     9  C    4.719591   2.777393   2.727459   0.000000
    10  C    5.084862   2.722818   4.070443   1.346988   0.000000
    11  H    4.558863   2.095076   4.723722   2.147769   1.100031
    12  H    5.627228   3.841115   2.468238   1.101639   2.109629
    13  H    6.168615   3.766725   4.761336   2.134170   1.096407
    14  C    2.797682   4.729234   4.685804   5.867959   6.746113
    15  H    3.872026   5.622463   4.730265   6.374058   7.387595
    16  C    2.791879   5.147370   5.934859   6.784265   7.492013
    17  H    2.184210   4.661435   6.282199   6.680819   7.206088
    18  H    3.851405   6.238999   6.814977   7.843464   8.580934
    19  C    3.433162   3.904964   2.168507   3.824883   4.973897
    20  H    4.344940   5.003571   2.491788   4.696830   5.923966
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.107772   0.000000
    13  H    1.864732   2.447840   0.000000
    14  C    6.598187   6.413155   7.814818   0.000000
    15  H    7.369502   6.764465   8.420383   1.100634   0.000000
    16  C    7.165309   7.453057   8.583969   1.344237   2.109706
    17  H    6.733012   7.471732   8.298756   2.144590   3.106615
    18  H    8.260163   8.473577   9.671744   2.129767   2.445226
    19  C    5.191952   4.118709   5.936610   2.517680   2.657026
    20  H    6.227583   4.803673   6.829609   2.708693   2.378889
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096172   0.000000
    18  H    1.096267   1.860553   0.000000
    19  C    3.786153   4.239176   4.646548   0.000000
    20  H    4.052870   4.735605   4.714750   1.098723   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        1.431796    0.216581    0.000071
      2          6           0        0.690476   -0.995521    0.041079
      3          6           0       -0.711564   -0.985110    0.064247
      4          6           0       -1.440099    0.236543    0.082723
      5          6           0       -0.698534    1.446193    0.004139
      6          1           0        1.220553   -1.956798    0.051365
      7          1           0       -1.258781   -1.937336    0.084117
      8          1           0       -1.236619    2.403312   -0.030814
      9          6           0       -2.938987    0.272576   -0.000163
     10          6           0       -3.731555   -0.812167   -0.097859
     11          1           0       -3.328142   -1.827726   -0.224220
     12          1           0       -3.402502    1.246936    0.222063
     13          1           0       -4.823573   -0.727787   -0.048017
     14          6           0        2.928884    0.257307   -0.028426
     15          1           0        3.356085    1.271196   -0.058825
     16          6           0        3.760059   -0.799138   -0.021592
     17          1           0        3.400885   -1.834392    0.007298
     18          1           0        4.847973   -0.666125   -0.045062
     19          6           0        0.704421    1.436488   -0.024943
     20          1           0        1.254743    2.386211   -0.073564
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1280217           0.7057860           0.6033295
 Leave Link  202 at Wed Apr  4 10:35:28 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.2703500218 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=      5 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 Wed Apr  4 10:35:28 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:35:28 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:35:28 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999994    0.003170    0.000222    0.001286 Ang=   0.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:35:28 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.251853882780    
 DIIS: error= 1.92D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.251853882780     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
 Gap=     0.501 Goal=   None    Shift=    0.000
 GapD=    0.501 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=6.35D-03 MaxDP=1.15D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.304928686623     Delta-E=       -0.053074803843 Rises=F Damp=F
 DIIS: error= 1.80D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.304928686623     IErMin= 2 ErrMin= 1.80D-03
 ErrMax= 1.80D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 1.61D-02
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.997D-01 0.110D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=7.51D-04 MaxDP=1.43D-02 DE=-5.31D-02 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.305717575506     Delta-E=       -0.000788888883 Rises=F Damp=F
 DIIS: error= 3.67D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.305717575506     IErMin= 3 ErrMin= 3.67D-04
 ErrMax= 3.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 2.22D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03
 Coeff-Com: -0.237D-01 0.216D+00 0.808D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.236D-01 0.215D+00 0.809D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=3.97D-03 DE=-7.89D-04 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.305718403809     Delta-E=       -0.000000828303 Rises=F Damp=F
 DIIS: error= 4.89D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.305718403809     IErMin= 3 ErrMin= 3.67D-04
 ErrMax= 4.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 1.22D-05
 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01
 Coeff-Com: -0.626D-02 0.404D-01 0.520D+00 0.446D+00
 Coeff-En:   0.000D+00 0.000D+00 0.489D+00 0.511D+00
 Coeff:     -0.195D-02 0.126D-01 0.499D+00 0.491D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.83D-05 MaxDP=2.75D-03 DE=-8.28D-07 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.305735272970     Delta-E=       -0.000016869161 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.305735272970     IErMin= 5 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-07 BMatP= 1.22D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com: -0.685D-03-0.136D-02 0.156D+00 0.238D+00 0.608D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.684D-03-0.136D-02 0.156D+00 0.237D+00 0.609D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.36D-05 MaxDP=6.86D-04 DE=-1.69D-05 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.305736096030     Delta-E=       -0.000000823061 Rises=F Damp=F
 DIIS: error= 5.19D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.305736096030     IErMin= 6 ErrMin= 5.19D-05
 ErrMax= 5.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 7.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.635D-03-0.770D-02 0.836D-02 0.662D-01 0.369D+00 0.563D+00
 Coeff:      0.635D-03-0.770D-02 0.836D-02 0.662D-01 0.369D+00 0.563D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.47D-06 MaxDP=2.27D-04 DE=-8.23D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.305736248371     Delta-E=       -0.000000152340 Rises=F Damp=F
 DIIS: error= 9.92D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.305736248371     IErMin= 7 ErrMin= 9.92D-06
 ErrMax= 9.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 1.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.370D-03-0.367D-02-0.853D-02 0.116D-01 0.128D+00 0.264D+00
 Coeff-Com:  0.608D+00
 Coeff:      0.370D-03-0.367D-02-0.853D-02 0.116D-01 0.128D+00 0.264D+00
 Coeff:      0.608D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.11D-06 MaxDP=3.98D-05 DE=-1.52D-07 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.305736255566     Delta-E=       -0.000000007195 Rises=F Damp=F
 DIIS: error= 2.28D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.305736255566     IErMin= 8 ErrMin= 2.28D-06
 ErrMax= 2.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 5.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03-0.146D-02-0.469D-02 0.228D-02 0.455D-01 0.103D+00
 Coeff-Com:  0.309D+00 0.546D+00
 Coeff:      0.155D-03-0.146D-02-0.469D-02 0.228D-02 0.455D-01 0.103D+00
 Coeff:      0.309D+00 0.546D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.60D-07 MaxDP=1.08D-05 DE=-7.20D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.305736256112     Delta-E=       -0.000000000546 Rises=F Damp=F
 DIIS: error= 4.65D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.305736256112     IErMin= 9 ErrMin= 4.65D-07
 ErrMax= 4.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 4.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-04-0.376D-03-0.143D-02 0.588D-04 0.101D-01 0.256D-01
 Coeff-Com:  0.942D-01 0.263D+00 0.609D+00
 Coeff:      0.416D-04-0.376D-03-0.143D-02 0.588D-04 0.101D-01 0.256D-01
 Coeff:      0.942D-01 0.263D+00 0.609D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=2.69D-06 DE=-5.46D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.305736256143     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -382.305736256143     IErMin=10 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 2.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-05-0.211D-04-0.127D-03-0.177D-03-0.425D-04 0.100D-02
 Coeff-Com:  0.987D-02 0.579D-01 0.250D+00 0.681D+00
 Coeff:      0.282D-05-0.211D-04-0.127D-03-0.177D-03-0.425D-04 0.100D-02
 Coeff:      0.987D-02 0.579D-01 0.250D+00 0.681D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.64D-08 MaxDP=6.08D-07 DE=-3.14D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.305736256146     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 4.88D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -382.305736256146     IErMin=11 ErrMin= 4.88D-08
 ErrMax= 4.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 1.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-05 0.112D-04 0.249D-04-0.892D-04-0.617D-03-0.100D-02
 Coeff-Com: -0.799D-03 0.123D-01 0.833D-01 0.329D+00 0.578D+00
 Coeff:     -0.100D-05 0.112D-04 0.249D-04-0.892D-04-0.617D-03-0.100D-02
 Coeff:     -0.799D-03 0.123D-01 0.833D-01 0.329D+00 0.578D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=2.39D-07 DE=-2.61D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.305736256148     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.24D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -382.305736256148     IErMin=12 ErrMin= 2.24D-08
 ErrMax= 2.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-14 BMatP= 1.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.917D-06 0.885D-05 0.314D-04-0.207D-04-0.314D-03-0.674D-03
 Coeff-Com: -0.199D-02-0.232D-02 0.718D-02 0.733D-01 0.325D+00 0.599D+00
 Coeff:     -0.917D-06 0.885D-05 0.314D-04-0.207D-04-0.314D-03-0.674D-03
 Coeff:     -0.199D-02-0.232D-02 0.718D-02 0.733D-01 0.325D+00 0.599D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.86D-09 MaxDP=1.08D-07 DE=-1.82D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.305736256     A.U. after   12 cycles
            NFock= 12  Conv=0.49D-08     -V/T= 2.0172
 KE= 3.758453265464D+02 PE=-1.777174818846D+03 EE= 5.727534060216D+02
 Leave Link  502 at Wed Apr  4 10:35:37 2018, MaxMem=    52428800 cpu:              34.0 elap:               8.5
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:35:37 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:35:37 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:35:38 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-8.10886767D-03 1.14879124D-03 1.40080885D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000375146   -0.000722456    0.000154652
      2        6          -0.001145383    0.001326817   -0.000053222
      3        6          -0.002376939   -0.000971174    0.002905033
      4        6           0.009837875    0.000748072   -0.015407519
      5        6          -0.001294868    0.000522381    0.003849006
      6        1           0.000241949    0.000108429   -0.000268314
      7        1           0.000246170   -0.001397756    0.000430909
      8        1          -0.000071653    0.000075863    0.000302085
      9        6          -0.015949415   -0.000207566    0.014646873
     10        6           0.001419243   -0.001126013   -0.001644223
     11        1           0.002911700    0.002150981    0.000973939
     12        1           0.004708240   -0.001150551   -0.005405559
     13        1           0.000870225    0.000088330   -0.001231443
     14        6           0.000143496    0.000133295   -0.000029199
     15        1          -0.000122148    0.000060511   -0.000065157
     16        6          -0.000138788    0.000008945   -0.000012682
     17        1           0.000102286   -0.000033487    0.000088448
     18        1          -0.000013433    0.000024259   -0.000016692
     19        6           0.000254630    0.000257909    0.000919721
     20        1           0.000001668    0.000103211   -0.000136652
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015949415 RMS     0.003911172
 Leave Link  716 at Wed Apr  4 10:35:38 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006729401 RMS     0.001643317
 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 = .15097D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00237   0.01512   0.01628   0.01833   0.01938
     Eigenvalues ---    0.01941   0.01962   0.01987   0.02053   0.02167
     Eigenvalues ---    0.02406   0.02744   0.02850   0.03540   0.04038
     Eigenvalues ---    0.04413   0.13230   0.14394   0.15401   0.15828
     Eigenvalues ---    0.15994   0.16000   0.16014   0.16052   0.16085
     Eigenvalues ---    0.16228   0.17846   0.18887   0.22020   0.22391
     Eigenvalues ---    0.22940   0.23970   0.24936   0.32435   0.33200
     Eigenvalues ---    0.33640   0.33781   0.33838   0.33954   0.34067
     Eigenvalues ---    0.34103   0.34129   0.34191   0.34281   0.35704
     Eigenvalues ---    0.37721   0.40247   0.41078   0.43714   0.45997
     Eigenvalues ---    0.47387   0.56454   0.620021000.000001000.00000
     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=-4.69695068D-03 EMin= 2.37128743D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.07358602 RMS(Int)=  0.00834532
 Iteration  2 RMS(Cart)=  0.01306575 RMS(Int)=  0.00098785
 Iteration  3 RMS(Cart)=  0.00020796 RMS(Int)=  0.00097442
 Iteration  4 RMS(Cart)=  0.00000017 RMS(Int)=  0.00097442
 Iteration  1 RMS(Cart)=  0.00003320 RMS(Int)=  0.00002259
 Iteration  2 RMS(Cart)=  0.00001824 RMS(Int)=  0.00002523
 Iteration  3 RMS(Cart)=  0.00001002 RMS(Int)=  0.00002852
 Iteration  4 RMS(Cart)=  0.00000551 RMS(Int)=  0.00003071
 Iteration  5 RMS(Cart)=  0.00000303 RMS(Int)=  0.00003200
 Iteration  6 RMS(Cart)=  0.00000166 RMS(Int)=  0.00003274
 Iteration  7 RMS(Cart)=  0.00000091 RMS(Int)=  0.00003315
 ITry= 1 IFail=0 DXMaxC= 2.91D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+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   0.00269   0.00249   2.68858
    R2        2.83064  -0.00020   0.00000  -0.00179  -0.00179   2.82886
    R3        2.68439   0.00036   0.00000   0.00242   0.00222   2.68661
    R4        2.64991  -0.00099   0.00000  -0.00235  -0.00236   2.64755
    R5        2.07452  -0.00012   0.00000  -0.00047  -0.00047   2.07405
    R6        2.68816   0.00098   0.00000   0.00126   0.00146   2.68962
    R7        2.07575  -0.00099   0.00000  -0.00244  -0.00244   2.07331
    R8        2.68537   0.00023   0.00000   0.00465   0.00486   2.69023
    R9        2.83763  -0.00043   0.00000  -0.01182  -0.01182   2.82582
   R10        2.07598   0.00011   0.00000   0.00020   0.00020   2.07618
   R11        2.65183  -0.00030   0.00000  -0.00281  -0.00281   2.64903
   R12        2.54544  -0.00216   0.00000  -0.00399  -0.00399   2.54145
   R13        2.08180  -0.00087   0.00000  -0.00324  -0.00324   2.07856
   R14        2.07876  -0.00353   0.00000  -0.01123  -0.01123   2.06753
   R15        2.07191  -0.00002   0.00000   0.00003   0.00003   2.07194
   R16        2.07990  -0.00015   0.00000  -0.00056  -0.00056   2.07934
   R17        2.54024   0.00001   0.00000   0.00034   0.00034   2.54058
   R18        2.07146  -0.00014   0.00000  -0.00045  -0.00045   2.07102
   R19        2.07164  -0.00003   0.00000  -0.00005  -0.00005   2.07160
   R20        2.07629  -0.00010   0.00000  -0.00027  -0.00027   2.07602
    A1        2.14716  -0.00008   0.00000   0.00007   0.00019   2.14736
    A2        2.05530   0.00005   0.00000  -0.00005  -0.00031   2.05499
    A3        2.08069   0.00003   0.00000   0.00002   0.00015   2.08084
    A4        2.11250   0.00021   0.00000   0.00272   0.00267   2.11517
    A5        2.08880  -0.00007   0.00000   0.00027   0.00029   2.08909
    A6        2.08188  -0.00014   0.00000  -0.00300  -0.00298   2.07891
    A7        2.11607  -0.00025   0.00000  -0.00179  -0.00145   2.11462
    A8        2.08513  -0.00097   0.00000  -0.00863  -0.00883   2.07630
    A9        2.08187   0.00122   0.00000   0.01057   0.01037   2.09224
   A10        2.05225   0.00011   0.00000   0.00114  -0.00018   2.05206
   A11        2.13071   0.00382   0.00000   0.03071   0.02855   2.15926
   A12        2.09142  -0.00352   0.00000  -0.01763  -0.01989   2.07153
   A13        2.08036  -0.00013   0.00000  -0.00197  -0.00216   2.07820
   A14        2.11412   0.00019   0.00000   0.00197   0.00236   2.11648
   A15        2.08870  -0.00006   0.00000  -0.00001  -0.00020   2.08850
   A16        2.17975   0.00673   0.00000   0.05454   0.05000   2.22975
   A17        2.01537  -0.00416   0.00000  -0.02273  -0.02729   1.98809
   A18        2.07069  -0.00141   0.00000  -0.00113  -0.00565   2.06503
   A19        2.13651   0.00089   0.00000   0.01125   0.01121   2.14772
   A20        2.11855  -0.00041   0.00000  -0.00814  -0.00818   2.11037
   A21        2.02810  -0.00047   0.00000  -0.00300  -0.00304   2.02506
   A22        1.99709   0.00001   0.00000   0.00045   0.00045   1.99754
   A23        2.20995  -0.00004   0.00000  -0.00070  -0.00070   2.20926
   A24        2.07614   0.00003   0.00000   0.00024   0.00024   2.07639
   A25        2.14095  -0.00002   0.00000  -0.00019  -0.00019   2.14076
   A26        2.11548   0.00002   0.00000   0.00014   0.00014   2.11562
   A27        2.02675  -0.00001   0.00000   0.00005   0.00005   2.02680
   A28        2.11472  -0.00025   0.00000  -0.00170  -0.00173   2.11299
   A29        2.07902   0.00019   0.00000   0.00078   0.00079   2.07981
   A30        2.08943   0.00006   0.00000   0.00094   0.00096   2.09039
    D1       -3.13958  -0.00001   0.00000   0.00263   0.00249  -3.13708
    D2       -0.00172   0.00005   0.00000  -0.00047  -0.00032  -0.00204
    D3       -0.00664   0.00028   0.00000   0.00791   0.00777   0.00113
    D4        3.13122   0.00034   0.00000   0.00481   0.00496   3.13618
    D5       -3.14124   0.00011   0.00000   0.00232   0.00232  -3.13892
    D6        0.00157   0.00008   0.00000   0.00339   0.00339   0.00496
    D7        0.00913  -0.00019   0.00000  -0.00303  -0.00303   0.00609
    D8       -3.13125  -0.00022   0.00000  -0.00197  -0.00197  -3.13321
    D9        0.01154  -0.00035   0.00000  -0.01121  -0.01134   0.00020
   D10       -3.12407  -0.00047   0.00000  -0.01601  -0.01585  -3.13992
   D11       -3.13837  -0.00007   0.00000  -0.00613  -0.00627   3.13855
   D12        0.00921  -0.00019   0.00000  -0.01093  -0.01078  -0.00157
   D13       -0.02890   0.00064   0.00000   0.02152   0.02178  -0.00712
   D14        3.12930   0.00050   0.00000   0.01122   0.01184   3.14114
   D15        3.11641   0.00058   0.00000   0.02460   0.02457   3.14098
   D16       -0.00857   0.00045   0.00000   0.01430   0.01463   0.00606
   D17        0.05779  -0.00144   0.00000  -0.04637  -0.04645   0.01134
   D18        3.05679   0.00158   0.00000   0.06649   0.06801   3.12480
   D19       -3.10038  -0.00133   0.00000  -0.03627  -0.03660  -3.13698
   D20       -0.10139   0.00169   0.00000   0.07659   0.07786  -0.02353
   D21        3.09241   0.00149   0.00000   0.04473   0.04432   3.13673
   D22       -0.05283   0.00136   0.00000   0.04292   0.04281  -0.01002
   D23        0.09007  -0.00208   0.00000  -0.06957  -0.06826   0.02182
   D24       -3.05517  -0.00221   0.00000  -0.07137  -0.06976  -3.12493
   D25       -0.00000  -0.00426   0.00000   0.00000   0.00001   0.00000
   D26        2.93881   0.00215   0.00000   0.17598   0.17531   3.11413
   D27        2.99588  -0.00087   0.00000   0.11693   0.11729   3.11316
   D28       -0.34849   0.00555   0.00000   0.29291   0.29259  -0.05590
   D29        0.01900  -0.00049   0.00000  -0.01487  -0.01456   0.00443
   D30       -3.12861  -0.00038   0.00000  -0.01004  -0.01003  -3.13864
   D31       -3.12626  -0.00062   0.00000  -0.01668  -0.01608   3.14084
   D32        0.00931  -0.00050   0.00000  -0.01185  -0.01155  -0.00224
   D33       -0.10714   0.00223   0.00000   0.08647   0.08700  -0.02014
   D34        3.02692   0.00451   0.00000   0.10419   0.10472   3.13164
   D35       -3.04006  -0.00412   0.00000  -0.09262  -0.09315  -3.13320
   D36        0.09400  -0.00184   0.00000  -0.07490  -0.07543   0.01857
   D37       -0.00056  -0.00001   0.00000   0.00161   0.00161   0.00104
   D38        3.14096   0.00001   0.00000  -0.00072  -0.00072   3.14025
   D39       -3.14089  -0.00004   0.00000   0.00272   0.00272  -3.13817
   D40        0.00064  -0.00003   0.00000   0.00039   0.00039   0.00103
         Item               Value     Threshold  Converged?
 Maximum Force            0.006611     0.000450     NO 
 RMS     Force            0.001510     0.000300     NO 
 Maximum Displacement     0.290606     0.001800     NO 
 RMS     Displacement     0.079769     0.001200     NO 
 Predicted change in Energy=-2.831541D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:35:39 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.340880   -1.418250    0.153609
      2          6           0       -0.770838   -0.770961   -0.454073
      3          6           0       -0.879958    0.625760   -0.465429
      4          6           0        0.113465    1.446979    0.138270
      5          6           0        1.227951    0.797867    0.740960
      6          1           0       -1.556809   -1.371855   -0.929223
      7          1           0       -1.752692    1.086613   -0.944687
      8          1           0        2.011728    1.408331    1.210101
      9          6           0        0.065201    2.941554    0.141520
     10          6           0       -0.876520    3.736204   -0.397353
     11          1           0       -1.744756    3.349685   -0.939382
     12          1           0        0.901883    3.413425    0.677371
     13          1           0       -0.804045    4.827530   -0.320541
     14          6           0        0.501937   -2.906205    0.184634
     15          1           0        1.413149   -3.255170    0.693224
     16          6           0       -0.339922   -3.814316   -0.338881
     17          1           0       -1.262172   -3.534159   -0.860459
     18          1           0       -0.133758   -4.888533   -0.266076
     19          6           0        1.337962   -0.599578    0.750954
     20          1           0        2.207314   -1.074921    1.225460
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422736   0.000000
     3  C    2.460006   1.401023   0.000000
     4  C    2.874281   2.460106   1.423286   0.000000
     5  C    2.458262   2.807932   2.434805   1.423608   0.000000
     6  H    2.185383   1.097539   2.159560   3.446039   3.905393
     7  H    3.444362   2.157618   1.097149   2.187510   3.436424
     8  H    3.449271   3.906592   3.432443   2.180302   1.098665
     9  C    4.368527   3.851812   2.573833   1.495357   2.511316
    10  C    5.324849   4.508760   3.111191   2.550982   3.789245
    11  H    5.317679   4.261897   2.896942   2.869601   4.262899
    12  H    4.892253   4.646208   3.500290   2.186125   2.636571
    13  H    6.367530   5.600182   4.204953   3.532769   4.636160
    14  C    1.496968   2.566548   3.847986   4.370729   3.815331
    15  H    2.194361   3.501055   4.654292   4.909925   4.057547
    16  C    2.539128   3.075868   4.474587   5.302307   4.989640
    17  H    2.841686   2.835811   4.196077   5.263229   5.247066
    18  H    3.527646   4.170805   5.568122   6.353214   5.933255
    19  C    1.421695   2.434851   2.810731   2.462350   1.401804
    20  H    2.179522   3.432581   3.909306   3.453428   2.168231
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.466308   0.000000
     8  H    5.004058   4.349421   0.000000
     9  C    4.731057   2.815206   2.698444   0.000000
    10  C    5.180536   2.843868   4.042879   1.344876   0.000000
    11  H    4.725291   2.263093   4.743448   2.147293   1.094087
    12  H    5.614733   3.884829   2.352861   1.099926   2.102840
    13  H    6.274514   3.909470   4.686402   2.127439   1.096424
    14  C    2.798810   4.722426   4.684685   5.864203   6.808851
    15  H    3.872965   5.617506   4.730085   6.365589   7.437153
    16  C    2.791940   5.136343   5.933434   6.785034   7.569789
    17  H    2.183368   4.647498   6.279637   6.685861   7.295298
    18  H    3.851216   6.227666   6.814155   7.843213   8.657657
    19  C    3.434982   3.907758   2.167135   3.811947   5.002153
    20  H    4.347350   5.006337   2.490990   4.679278   5.940579
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.102040   0.000000
    13  H    1.857936   2.430168   0.000000
    14  C    6.741454   6.351415   7.859482   0.000000
    15  H    7.500792   6.688184   8.442376   1.100340   0.000000
    16  C    7.325098   7.403721   8.654320   1.344417   2.109773
    17  H    6.901190   7.437539   8.391617   2.144440   3.106301
    18  H    8.421217   8.419332   9.739309   2.129993   2.445619
    19  C    5.287444   4.037298   5.932099   2.517973   2.657284
    20  H    6.315262   4.706358   6.804215   2.710209   2.380643
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095936   0.000000
    18  H    1.096243   1.860360   0.000000
    19  C    3.786499   4.238999   4.647090   0.000000
    20  H    4.054610   4.736691   4.716878   1.098581   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.90D-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        1.439144    0.216018    0.003072
      2          6           0        0.708459   -1.004707    0.013372
      3          6           0       -0.692544   -1.011731    0.015925
      4          6           0       -1.435071    0.202516    0.016979
      5          6           0       -0.702402    1.423008    0.001030
      6          1           0        1.247242   -1.960900    0.013211
      7          1           0       -1.219008   -1.974288    0.023526
      8          1           0       -1.250932    2.374934   -0.003202
      9          6           0       -2.929141    0.261829   -0.001207
     10          6           0       -3.793951   -0.767933   -0.020791
     11          1           0       -3.475427   -1.814367   -0.044182
     12          1           0       -3.335126    1.283610    0.030035
     13          1           0       -4.876549   -0.594384   -0.023494
     14          6           0        2.935053    0.271650   -0.005668
     15          1           0        3.352933    1.289540   -0.010498
     16          6           0        3.775825   -0.777415   -0.010471
     17          1           0        3.425675   -1.815909   -0.009287
     18          1           0        4.862676   -0.634432   -0.018095
     19          6           0        0.699378    1.430071   -0.003126
     20          1           0        1.240014    2.386367   -0.012712
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2010755           0.6982016           0.5987294
 Leave Link  202 at Wed Apr  4 10:35:39 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.7382108969 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=      5 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 Wed Apr  4 10:35:39 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=  1.82D-01  NBF=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:35:39 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:35:39 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000562   -0.000154    0.000195 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.205444801460    
 Leave Link  401 at Wed Apr  4 10:35:39 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.298115380208    
 DIIS: error= 6.15D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.298115380208     IErMin= 1 ErrMin= 6.15D-03
 ErrMax= 6.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 3.17D-03
 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.15D-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=2.62D-03 MaxDP=4.66D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.307956908126     Delta-E=       -0.009841527918 Rises=F Damp=F
 DIIS: error= 8.55D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.307956908126     IErMin= 2 ErrMin= 8.55D-04
 ErrMax= 8.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 3.17D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.55D-03
 Coeff-Com: -0.104D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.103D+00 0.110D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.39D-04 MaxDP=6.11D-03 DE=-9.84D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.308093553756     Delta-E=       -0.000136645630 Rises=F Damp=F
 DIIS: error= 2.83D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308093553756     IErMin= 3 ErrMin= 2.83D-04
 ErrMax= 2.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-06 BMatP= 3.82D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03
 Coeff-Com: -0.399D-01 0.400D+00 0.640D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.398D-01 0.399D+00 0.641D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=8.47D-05 MaxDP=2.08D-03 DE=-1.37D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.308096733308     Delta-E=       -0.000003179552 Rises=F Damp=F
 DIIS: error= 1.95D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308096733308     IErMin= 4 ErrMin= 1.95D-04
 ErrMax= 1.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-06 BMatP= 4.61D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03
 Coeff-Com: -0.246D-02 0.965D-02 0.425D+00 0.568D+00
 Coeff-En:   0.000D+00 0.000D+00 0.365D+00 0.635D+00
 Coeff:     -0.245D-02 0.963D-02 0.425D+00 0.568D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.80D-05 MaxDP=1.08D-03 DE=-3.18D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.308100202383     Delta-E=       -0.000003469074 Rises=F Damp=F
 DIIS: error= 3.13D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308100202383     IErMin= 5 ErrMin= 3.13D-05
 ErrMax= 3.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 2.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.625D-03-0.126D-01 0.155D+00 0.246D+00 0.611D+00
 Coeff:      0.625D-03-0.126D-01 0.155D+00 0.246D+00 0.611D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=7.68D-06 MaxDP=1.77D-04 DE=-3.47D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.308089158044     Delta-E=        0.000011044338 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308089158044     IErMin= 1 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 2.01D-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=7.68D-06 MaxDP=1.77D-04 DE= 1.10D-05 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308089099603     Delta-E=        0.000000058442 Rises=F Damp=F
 DIIS: error= 3.09D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.308089158044     IErMin= 1 ErrMin= 1.60D-05
 ErrMax= 3.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 2.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.642D+00 0.358D+00
 Coeff:      0.642D+00 0.358D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=5.46D-06 MaxDP=1.10D-04 DE= 5.84D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308089184757     Delta-E=       -0.000000085155 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308089184757     IErMin= 3 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 2.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D+00 0.187D+00 0.489D+00
 Coeff:      0.324D+00 0.187D+00 0.489D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.50D-07 MaxDP=1.09D-05 DE=-8.52D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308089185092     Delta-E=       -0.000000000334 Rises=F Damp=F
 DIIS: error= 5.49D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308089185092     IErMin= 4 ErrMin= 5.49D-07
 ErrMax= 5.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 2.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-01 0.226D-01 0.238D+00 0.706D+00
 Coeff:      0.338D-01 0.226D-01 0.238D+00 0.706D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=2.82D-06 DE=-3.34D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.308089185125     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308089185125     IErMin= 5 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 2.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.809D-02-0.319D-02 0.862D-01 0.352D+00 0.573D+00
 Coeff:     -0.809D-02-0.319D-02 0.862D-01 0.352D+00 0.573D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.53D-08 MaxDP=7.41D-07 DE=-3.30D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.308089185129     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 5.33D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308089185129     IErMin= 6 ErrMin= 5.33D-08
 ErrMax= 5.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-13 BMatP= 2.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.814D-02-0.449D-02 0.786D-02 0.603D-01 0.259D+00 0.686D+00
 Coeff:     -0.814D-02-0.449D-02 0.786D-02 0.603D-01 0.259D+00 0.686D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=2.58D-07 DE=-4.09D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.308089185127     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.308089185129     IErMin= 7 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-14 BMatP= 2.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-02-0.200D-02-0.125D-02 0.940D-02 0.920D-01 0.336D+00
 Coeff-Com:  0.569D+00
 Coeff:     -0.350D-02-0.200D-02-0.125D-02 0.940D-02 0.920D-01 0.336D+00
 Coeff:      0.569D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.41D-09 MaxDP=6.96D-08 DE= 2.16D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308089185     A.U. after   12 cycles
            NFock= 12  Conv=0.34D-08     -V/T= 2.0172
 KE= 3.758460561865D+02 PE=-1.776086468852D+03 EE= 5.721941125837D+02
 Leave Link  502 at Wed Apr  4 10:35:46 2018, MaxMem=    52428800 cpu:              25.2 elap:               6.3
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:35:46 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:35:46 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:35:48 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        = 7.06556906D-03 1.22935054D-02-1.67917409D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000048288    0.000574045   -0.000094564
      2        6           0.000591677   -0.000559250   -0.000146283
      3        6          -0.000318770    0.001275675    0.001040837
      4        6           0.002579742   -0.002452767   -0.002409080
      5        6          -0.001493124    0.001314423    0.000494193
      6        1          -0.000039009   -0.000211163    0.000172594
      7        1          -0.000166996    0.001040363   -0.000227116
      8        1           0.000003242    0.000061744   -0.000174459
      9        6          -0.001548491    0.002037513    0.003067932
     10        6           0.001353546   -0.000715696   -0.000312639
     11        1          -0.001271478   -0.001245130   -0.000668277
     12        1           0.000997606    0.000191123   -0.000531771
     13        1          -0.000098253   -0.000158467    0.000000968
     14        6          -0.000210613   -0.000275420   -0.000154341
     15        1           0.000012124   -0.000024336    0.000109429
     16        6           0.000192734   -0.000017077   -0.000017224
     17        1          -0.000096141    0.000004472    0.000075766
     18        1          -0.000009544    0.000003364    0.000007488
     19        6          -0.000538534   -0.000843999   -0.000199226
     20        1           0.000011996    0.000000585   -0.000034229
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003067932 RMS     0.000934567
 Leave Link  716 at Wed Apr  4 10:35:48 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004365432 RMS     0.000832390
 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 = .83182D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -2.35D-03 DEPred=-2.83D-03 R= 8.31D-01
 TightC=F SS=  1.41D+00  RLast= 4.46D-01 DXNew= 3.1675D+00 1.3368D+00
 Trust test= 8.31D-01 RLast= 4.46D-01 DXMaxT set to 1.88D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.01514   0.01622   0.01831   0.01934
     Eigenvalues ---    0.01938   0.01957   0.01994   0.02068   0.02173
     Eigenvalues ---    0.02361   0.02743   0.02850   0.03543   0.04039
     Eigenvalues ---    0.04412   0.13479   0.14776   0.15569   0.15867
     Eigenvalues ---    0.15995   0.16000   0.16017   0.16069   0.16109
     Eigenvalues ---    0.16233   0.17950   0.21145   0.22020   0.22463
     Eigenvalues ---    0.23107   0.24021   0.24941   0.32444   0.33262
     Eigenvalues ---    0.33640   0.33821   0.33846   0.33954   0.34069
     Eigenvalues ---    0.34103   0.34129   0.34197   0.34331   0.35851
     Eigenvalues ---    0.37981   0.40407   0.41122   0.43729   0.46191
     Eigenvalues ---    0.47489   0.56454   0.619391000.000001000.00000
     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=-3.95357254D-04 EMin= 2.37173564D-03
 Quartic linear search produced a step of  0.01722.
 Iteration  1 RMS(Cart)=  0.02666690 RMS(Int)=  0.00032472
 Iteration  2 RMS(Cart)=  0.00062622 RMS(Int)=  0.00006495
 Iteration  3 RMS(Cart)=  0.00000028 RMS(Int)=  0.00006495
 Iteration  1 RMS(Cart)=  0.00000716 RMS(Int)=  0.00000478
 Iteration  2 RMS(Cart)=  0.00000394 RMS(Int)=  0.00000534
 Iteration  3 RMS(Cart)=  0.00000217 RMS(Int)=  0.00000604
 Iteration  4 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000650
 Iteration  5 RMS(Cart)=  0.00000066 RMS(Int)=  0.00000677
 ITry= 1 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68858  -0.00036   0.00004   0.00034   0.00037   2.68895
    R2        2.82886   0.00030  -0.00003   0.00126   0.00123   2.83009
    R3        2.68661  -0.00016   0.00004  -0.00075  -0.00072   2.68589
    R4        2.64755   0.00054  -0.00004   0.00072   0.00068   2.64823
    R5        2.07405   0.00007  -0.00001   0.00003   0.00002   2.07407
    R6        2.68962  -0.00121   0.00003  -0.00039  -0.00035   2.68927
    R7        2.07331   0.00067  -0.00004   0.00115   0.00111   2.07442
    R8        2.69023  -0.00162   0.00008  -0.00481  -0.00471   2.68552
    R9        2.82582   0.00013  -0.00020   0.00371   0.00351   2.82932
   R10        2.07618  -0.00004   0.00000  -0.00020  -0.00019   2.07598
   R11        2.64903   0.00080  -0.00005   0.00272   0.00267   2.65170
   R12        2.54145  -0.00085  -0.00007  -0.00065  -0.00071   2.54073
   R13        2.07856   0.00058  -0.00006   0.00121   0.00116   2.07971
   R14        2.06753   0.00178  -0.00019   0.00339   0.00320   2.07072
   R15        2.07194  -0.00016   0.00000  -0.00011  -0.00011   2.07183
   R16        2.07934   0.00007  -0.00001   0.00013   0.00012   2.07947
   R17        2.54058  -0.00007   0.00001  -0.00023  -0.00022   2.54036
   R18        2.07102   0.00005  -0.00001   0.00006   0.00005   2.07107
   R19        2.07160  -0.00000  -0.00000  -0.00003  -0.00004   2.07156
   R20        2.07602  -0.00001  -0.00000  -0.00008  -0.00008   2.07594
    A1        2.14736  -0.00005   0.00000  -0.00056  -0.00055   2.14680
    A2        2.05499  -0.00002  -0.00001   0.00090   0.00087   2.05586
    A3        2.08084   0.00008   0.00000  -0.00032  -0.00032   2.08052
    A4        2.11517  -0.00029   0.00005  -0.00176  -0.00174   2.11343
    A5        2.08909  -0.00006   0.00000  -0.00087  -0.00089   2.08819
    A6        2.07891   0.00035  -0.00005   0.00271   0.00264   2.08154
    A7        2.11462  -0.00016  -0.00002  -0.00069  -0.00069   2.11393
    A8        2.07630   0.00094  -0.00015   0.00560   0.00543   2.08173
    A9        2.09224  -0.00078   0.00018  -0.00488  -0.00472   2.08752
   A10        2.05206   0.00099  -0.00000   0.00380   0.00369   2.05576
   A11        2.15926  -0.00330   0.00049  -0.01498  -0.01465   2.14460
   A12        2.07153   0.00232  -0.00034   0.01180   0.01129   2.08283
   A13        2.07820   0.00021  -0.00004   0.00131   0.00126   2.07946
   A14        2.11648  -0.00062   0.00004  -0.00297  -0.00291   2.11357
   A15        2.08850   0.00041  -0.00000   0.00168   0.00166   2.09016
   A16        2.22975  -0.00437   0.00086  -0.02175  -0.02111   2.20864
   A17        1.98809   0.00209  -0.00047   0.00954   0.00885   1.99693
   A18        2.06503   0.00229  -0.00010   0.01288   0.01256   2.07759
   A19        2.14772  -0.00095   0.00019  -0.00842  -0.00824   2.13948
   A20        2.11037   0.00055  -0.00014   0.00699   0.00684   2.11721
   A21        2.02506   0.00040  -0.00005   0.00150   0.00144   2.02650
   A22        1.99754  -0.00007   0.00001  -0.00049  -0.00048   1.99706
   A23        2.20926   0.00014  -0.00001   0.00057   0.00055   2.20981
   A24        2.07639  -0.00007   0.00000  -0.00007  -0.00007   2.07632
   A25        2.14076   0.00000  -0.00000   0.00000  -0.00001   2.14075
   A26        2.11562   0.00000   0.00000   0.00013   0.00013   2.11576
   A27        2.02680  -0.00000   0.00000  -0.00012  -0.00013   2.02667
   A28        2.11299   0.00010  -0.00003   0.00086   0.00082   2.11381
   A29        2.07981  -0.00005   0.00001  -0.00031  -0.00030   2.07951
   A30        2.09039  -0.00005   0.00002  -0.00054  -0.00053   2.08986
    D1       -3.13708  -0.00010   0.00004  -0.00804  -0.00798   3.13812
    D2       -0.00204   0.00007  -0.00001   0.00550   0.00546   0.00342
    D3        0.00113  -0.00001   0.00013  -0.00276  -0.00261  -0.00148
    D4        3.13618   0.00017   0.00009   0.01078   0.01083  -3.13618
    D5       -3.13892   0.00006   0.00004  -0.00439  -0.00435   3.13991
    D6        0.00496   0.00000   0.00006  -0.00760  -0.00755  -0.00259
    D7        0.00609  -0.00004  -0.00005  -0.00975  -0.00979  -0.00370
    D8       -3.13321  -0.00010  -0.00003  -0.01296  -0.01299   3.13698
    D9        0.00020  -0.00004  -0.00020  -0.00135  -0.00153  -0.00133
   D10       -3.13992  -0.00005  -0.00027  -0.00023  -0.00052  -3.14044
   D11        3.13855   0.00006  -0.00011   0.00372   0.00363  -3.14101
   D12       -0.00157   0.00005  -0.00019   0.00484   0.00464   0.00307
   D13       -0.00712   0.00018   0.00038   0.01131   0.01165   0.00453
   D14        3.14114   0.00009   0.00020   0.00669   0.00682  -3.13523
   D15        3.14098   0.00001   0.00042  -0.00214  -0.00173   3.13925
   D16        0.00606  -0.00009   0.00025  -0.00676  -0.00657  -0.00050
   D17        0.01134  -0.00029  -0.00080  -0.01512  -0.01595  -0.00460
   D18        3.12480   0.00036   0.00117   0.01141   0.01243   3.13723
   D19       -3.13698  -0.00019  -0.00063  -0.01042  -0.01106   3.13515
   D20       -0.02353   0.00046   0.00134   0.01611   0.01732  -0.00621
   D21        3.13673   0.00014   0.00076   0.00588   0.00672  -3.13974
   D22       -0.01002   0.00025   0.00074   0.01103   0.01181   0.00179
   D23        0.02182  -0.00038  -0.00118  -0.01883  -0.02019   0.00163
   D24       -3.12493  -0.00028  -0.00120  -0.01368  -0.01510  -3.14003
   D25        0.00000  -0.00059   0.00000   0.00000  -0.00000   0.00000
   D26        3.11413   0.00020   0.00302   0.03047   0.03346  -3.13560
   D27        3.11316   0.00004   0.00202   0.02668   0.02867  -3.14135
   D28       -0.05590   0.00084   0.00504   0.05716   0.06213   0.00623
   D29        0.00443  -0.00009  -0.00025  -0.00300  -0.00328   0.00115
   D30       -3.13864  -0.00008  -0.00017  -0.00413  -0.00430   3.14024
   D31        3.14084   0.00002  -0.00028   0.00218   0.00183  -3.14051
   D32       -0.00224   0.00002  -0.00020   0.00105   0.00081  -0.00142
   D33       -0.02014   0.00052   0.00150   0.01695   0.01850  -0.00164
   D34        3.13164   0.00036   0.00180   0.00892   0.01077  -3.14077
   D35       -3.13320  -0.00030  -0.00160  -0.01462  -0.01627   3.13371
   D36        0.01857  -0.00046  -0.00130  -0.02264  -0.02399  -0.00541
   D37        0.00104  -0.00007   0.00003  -0.00221  -0.00219  -0.00114
   D38        3.14025   0.00004  -0.00001   0.00244   0.00243  -3.14051
   D39       -3.13817  -0.00013   0.00005  -0.00556  -0.00551   3.13950
   D40        0.00103  -0.00002   0.00001  -0.00091  -0.00090   0.00013
         Item               Value     Threshold  Converged?
 Maximum Force            0.004368     0.000450     NO 
 RMS     Force            0.000832     0.000300     NO 
 Maximum Displacement     0.122328     0.001800     NO 
 RMS     Displacement     0.026957     0.001200     NO 
 Predicted change in Energy=-1.997420D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:35:48 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.345803   -1.413194    0.148088
      2          6           0       -0.757226   -0.759025   -0.468457
      3          6           0       -0.859144    0.638636   -0.473322
      4          6           0        0.139523    1.451016    0.133236
      5          6           0        1.240971    0.797598    0.749210
      6          1           0       -1.546228   -1.356154   -0.943359
      7          1           0       -1.726015    1.111969   -0.952396
      8          1           0        2.023967    1.403121    1.225762
      9          6           0        0.073086    2.946697    0.146246
     10          6           0       -0.895969    3.709730   -0.388906
     11          1           0       -1.762790    3.284952   -0.907479
     12          1           0        0.921983    3.435421    0.647946
     13          1           0       -0.857510    4.803829   -0.329843
     14          6           0        0.495513   -2.902918    0.182234
     15          1           0        1.402906   -3.257396    0.693975
     16          6           0       -0.353076   -3.806128   -0.338584
     17          1           0       -1.274600   -3.520648   -0.858613
     18          1           0       -0.155872   -4.881702   -0.261391
     19          6           0        1.341421   -0.601999    0.757055
     20          1           0        2.203258   -1.083805    1.238600
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422932   0.000000
     3  C    2.459279   1.401381   0.000000
     4  C    2.871666   2.459771   1.423099   0.000000
     5  C    2.459730   2.810441   2.435228   1.421114   0.000000
     6  H    2.185015   1.097551   2.161528   3.446885   3.907929
     7  H    3.446729   2.161797   1.097734   2.184898   3.434719
     8  H    3.450977   3.909000   3.432732   2.178769   1.098564
     9  C    4.368413   3.847032   2.565164   1.497213   2.519157
    10  C    5.298558   4.471617   3.072475   2.539029   3.787128
    11  H    5.256706   4.190185   2.829851   2.839931   4.237231
    12  H    4.908249   4.653975   3.500238   2.194319   2.658970
    13  H    6.350414   5.565485   4.167664   3.528438   4.649502
    14  C    1.497618   2.566911   3.848046   4.368738   3.817196
    15  H    2.194661   3.501324   4.653871   4.907107   4.058602
    16  C    2.539964   3.076530   4.475509   5.301210   4.991850
    17  H    2.842625   2.836628   4.197701   5.263169   5.249804
    18  H    3.528442   4.171446   5.568988   6.351874   5.935228
    19  C    1.421314   2.435335   2.809891   2.459385   1.403218
    20  H    2.178956   3.432781   3.908425   3.450528   2.169141
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.474679   0.000000
     8  H    5.006493   4.346435   0.000000
     9  C    4.724822   2.794639   2.711811   0.000000
    10  C    5.137455   2.784755   4.056307   1.344497   0.000000
    11  H    4.646295   2.173759   4.736194   2.143640   1.095780
    12  H    5.619921   3.869292   2.382957   1.100537   2.110748
    13  H    6.228654   3.843398   4.720978   2.131105   1.096367
    14  C    2.797882   4.726721   4.686906   5.864959   6.781559
    15  H    3.872075   5.620678   4.731694   6.368611   7.416084
    16  C    2.791368   5.142898   5.935805   6.783607   7.535608
    17  H    2.183117   4.655503   6.282409   6.682257   7.255506
    18  H    3.850670   6.234334   6.816327   7.842348   8.624193
    19  C    3.434920   3.907565   2.169345   3.817722   4.991007
    20  H    4.346696   5.006103   2.493413   4.687837   5.935652
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106444   0.000000
    13  H    1.860157   2.448512   0.000000
    14  C    6.676612   6.369719   7.841355   0.000000
    15  H    7.442352   6.710231   8.434514   1.100406   0.000000
    16  C    7.252196   7.418831   8.624726   1.344300   2.109681
    17  H    6.823263   7.448598   8.351676   2.144354   3.106263
    18  H    8.348284   8.435829   9.711153   2.129951   2.445584
    19  C    5.245492   4.060615   5.936297   2.517978   2.656858
    20  H    6.278633   4.734336   6.818544   2.709516   2.379428
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095964   0.000000
    18  H    1.096224   1.860294   0.000000
    19  C    3.786580   4.239395   4.647040   0.000000
    20  H    4.053813   4.736244   4.715876   1.098538   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.37D-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        1.435490    0.216155   -0.001850
      2          6           0        0.699600   -1.001713   -0.002319
      3          6           0       -0.701774   -1.000457    0.001779
      4          6           0       -1.436174    0.218504    0.001032
      5          6           0       -0.701151    1.434771    0.001776
      6          1           0        1.235265   -1.959666    0.000633
      7          1           0       -1.239403   -1.957506    0.007388
      8          1           0       -1.245610    2.388923    0.003005
      9          6           0       -2.932641    0.265755   -0.000192
     10          6           0       -3.766934   -0.788582   -0.000739
     11          1           0       -3.409055   -1.824273   -0.001833
     12          1           0       -3.355698    1.281709   -0.006666
     13          1           0       -4.855016   -0.654068   -0.002413
     14          6           0        2.932318    0.264779   -0.001756
     15          1           0        3.354532    1.280961   -0.003057
     16          6           0        3.768674   -0.787668    0.000713
     17          1           0        3.414205   -1.824720    0.004039
     18          1           0        4.856135   -0.649337    0.001561
     19          6           0        0.702067    1.433617    0.001052
     20          1           0        1.247800    2.387012    0.000362
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1687002           0.7018504           0.6007137
 Leave Link  202 at Wed Apr  4 10:35:48 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0179822500 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=      5 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 Wed Apr  4 10:35:48 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:35:48 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:35:48 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000065    0.000012   -0.000009 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.205456506729    
 Leave Link  401 at Wed Apr  4 10:35:49 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.307449560149    
 DIIS: error= 1.58D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.307449560149     IErMin= 1 ErrMin= 1.58D-03
 ErrMax= 1.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-04 BMatP= 3.12D-04
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-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=7.31D-04 MaxDP=9.82D-03              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.308261899564     Delta-E=       -0.000812339415 Rises=F Damp=F
 DIIS: error= 1.77D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308261899564     IErMin= 2 ErrMin= 1.77D-04
 ErrMax= 1.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 3.12D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03
 Coeff-Com: -0.879D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.878D-01 0.109D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=9.00D-05 MaxDP=1.24D-03 DE=-8.12D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.308269436195     Delta-E=       -0.000007536631 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308269436195     IErMin= 3 ErrMin= 1.52D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 3.23D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com: -0.492D-01 0.577D+00 0.472D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.491D-01 0.576D+00 0.473D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.46D-05 MaxDP=7.08D-04 DE=-7.54D-06 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.308271276882     Delta-E=       -0.000001840687 Rises=F Damp=F
 DIIS: error= 4.74D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308271276882     IErMin= 4 ErrMin= 4.74D-05
 ErrMax= 4.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.545D-02 0.520D-01 0.224D+00 0.729D+00
 Coeff:     -0.545D-02 0.520D-01 0.224D+00 0.729D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=9.24D-06 MaxDP=2.60D-04 DE=-1.84D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -382.308264061986     Delta-E=        0.000007214896 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308264061986     IErMin= 1 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.90D-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=9.24D-06 MaxDP=2.60D-04 DE= 7.21D-06 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.308264012657     Delta-E=        0.000000049329 Rises=F Damp=F
 DIIS: error= 3.13D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.308264061986     IErMin= 1 ErrMin= 1.63D-05
 ErrMax= 3.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-08 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.639D+00 0.361D+00
 Coeff:      0.639D+00 0.361D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.96D-06 MaxDP=1.50D-04 DE= 4.93D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308264086066     Delta-E=       -0.000000073409 Rises=F Damp=F
 DIIS: error= 2.29D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308264086066     IErMin= 3 ErrMin= 2.29D-06
 ErrMax= 2.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-10 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D+00 0.194D+00 0.485D+00
 Coeff:      0.322D+00 0.194D+00 0.485D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=5.61D-07 MaxDP=1.28D-05 DE=-7.34D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308264086720     Delta-E=       -0.000000000654 Rises=F Damp=F
 DIIS: error= 5.45D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308264086720     IErMin= 4 ErrMin= 5.45D-07
 ErrMax= 5.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 5.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.722D-01 0.453D-01 0.199D+00 0.683D+00
 Coeff:      0.722D-01 0.453D-01 0.199D+00 0.683D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=3.42D-06 DE=-6.54D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308264086745     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.74D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308264086745     IErMin= 5 ErrMin= 1.74D-07
 ErrMax= 1.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 2.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-01-0.115D-01 0.797D-02 0.290D+00 0.734D+00
 Coeff:     -0.207D-01-0.115D-01 0.797D-02 0.290D+00 0.734D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.41D-08 MaxDP=7.80D-07 DE=-2.52D-11 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.308264086747     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 4.73D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308264086747     IErMin= 6 ErrMin= 4.73D-08
 ErrMax= 4.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 2.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-01-0.736D-02-0.448D-02 0.116D+00 0.358D+00 0.551D+00
 Coeff:     -0.130D-01-0.736D-02-0.448D-02 0.116D+00 0.358D+00 0.551D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=3.38D-07 DE=-2.27D-12 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.308264086753     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.91D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.308264086753     IErMin= 7 ErrMin= 1.91D-08
 ErrMax= 1.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-14 BMatP= 2.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-02-0.275D-02-0.354D-02 0.314D-01 0.114D+00 0.313D+00
 Coeff-Com:  0.553D+00
 Coeff:     -0.486D-02-0.275D-02-0.354D-02 0.314D-01 0.114D+00 0.313D+00
 Coeff:      0.553D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.19D-09 MaxDP=1.28D-07 DE=-5.46D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308264087     A.U. after   11 cycles
            NFock= 11  Conv=0.42D-08     -V/T= 2.0172
 KE= 3.758453190531D+02 PE=-1.776651675315D+03 EE= 5.724801099248D+02
 Leave Link  502 at Wed Apr  4 10:35:55 2018, MaxMem=    52428800 cpu:              24.1 elap:               6.1
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:35:55 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:35:55 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:35:56 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-3.22272522D-04 1.02126340D-02 3.55049322D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000057692    0.000195042    0.000041742
      2        6          -0.000045754    0.000128696    0.000680742
      3        6           0.000262207   -0.000065866    0.000119330
      4        6          -0.000454034   -0.000547454   -0.000164361
      5        6          -0.000104587    0.000094597   -0.000182413
      6        1           0.000050821   -0.000044199   -0.000183139
      7        1           0.000177827   -0.000103622   -0.000166209
      8        1           0.000061596   -0.000008033   -0.000005440
      9        6           0.000241089    0.000306655   -0.000260673
     10        6           0.000338544    0.000023131    0.000073808
     11        1          -0.000276540    0.000017657    0.000109605
     12        1          -0.000289709    0.000081290    0.000261848
     13        1           0.000139621   -0.000130136   -0.000003767
     14        6          -0.000048017    0.000090742   -0.000067976
     15        1           0.000037457   -0.000017546   -0.000021101
     16        6          -0.000045059    0.000001032    0.000118518
     17        1           0.000015882    0.000004304   -0.000081860
     18        1           0.000027422    0.000000047   -0.000020296
     19        6          -0.000132730   -0.000009698   -0.000362744
     20        1          -0.000013729   -0.000016639    0.000114386
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000680742 RMS     0.000188852
 Leave Link  716 at Wed Apr  4 10:35:57 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.000541177 RMS     0.000142519
 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 = .14292D-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= -1.75D-04 DEPred=-2.00D-04 R= 8.76D-01
 TightC=F SS=  1.41D+00  RLast= 1.05D-01 DXNew= 3.1675D+00 3.1380D-01
 Trust test= 8.76D-01 RLast= 1.05D-01 DXMaxT set to 1.88D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00237   0.01483   0.01622   0.01841   0.01937
     Eigenvalues ---    0.01939   0.01970   0.02034   0.02096   0.02223
     Eigenvalues ---    0.02382   0.02745   0.02850   0.03596   0.04043
     Eigenvalues ---    0.04446   0.13545   0.14753   0.15643   0.15901
     Eigenvalues ---    0.15997   0.16000   0.16023   0.16071   0.16111
     Eigenvalues ---    0.16233   0.18007   0.21683   0.22020   0.22597
     Eigenvalues ---    0.23244   0.24021   0.24940   0.32426   0.33175
     Eigenvalues ---    0.33640   0.33819   0.33838   0.33954   0.34080
     Eigenvalues ---    0.34103   0.34130   0.34217   0.34326   0.35917
     Eigenvalues ---    0.38073   0.40635   0.41151   0.43715   0.45895
     Eigenvalues ---    0.47408   0.56453   0.617231000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-1.76778736D-05.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -1.75D-04 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.2410326832D-02 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 1.23D-02 Info=           0 Equed=N FErr=  1.03D-15 BErr=  5.59D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.89332    0.10668
 Iteration  1 RMS(Cart)=  0.00343983 RMS(Int)=  0.00000844
 Iteration  2 RMS(Cart)=  0.00000908 RMS(Int)=  0.00000607
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000607
 Iteration  1 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000008
 ITry= 1 IFail=0 DXMaxC= 1.29D-02 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68895  -0.00027  -0.00004  -0.00075  -0.00079   2.68817
    R2        2.83009  -0.00008  -0.00013  -0.00008  -0.00021   2.82987
    R3        2.68589  -0.00033   0.00008  -0.00043  -0.00035   2.68555
    R4        2.64823  -0.00019  -0.00007  -0.00007  -0.00014   2.64808
    R5        2.07407   0.00007  -0.00000   0.00020   0.00020   2.07427
    R6        2.68927  -0.00030   0.00004  -0.00100  -0.00096   2.68831
    R7        2.07442  -0.00011  -0.00012  -0.00008  -0.00020   2.07422
    R8        2.68552  -0.00019   0.00050  -0.00051  -0.00001   2.68551
    R9        2.82932   0.00029  -0.00037   0.00132   0.00095   2.83027
   R10        2.07598   0.00004   0.00002   0.00006   0.00008   2.07606
   R11        2.65170  -0.00014  -0.00029  -0.00025  -0.00054   2.65116
   R12        2.54073  -0.00027   0.00008  -0.00028  -0.00021   2.54052
   R13        2.07971  -0.00007  -0.00012   0.00001  -0.00011   2.07960
   R14        2.07072   0.00016  -0.00034   0.00087   0.00053   2.07126
   R15        2.07183  -0.00013   0.00001  -0.00033  -0.00032   2.07152
   R16        2.07947   0.00003  -0.00001   0.00009   0.00007   2.07954
   R17        2.54036  -0.00001   0.00002  -0.00006  -0.00004   2.54032
   R18        2.07107   0.00003  -0.00001   0.00009   0.00008   2.07115
   R19        2.07156   0.00000   0.00000   0.00001   0.00001   2.07157
   R20        2.07594   0.00005   0.00001   0.00011   0.00012   2.07606
    A1        2.14680  -0.00004   0.00006  -0.00019  -0.00013   2.14667
    A2        2.05586  -0.00002  -0.00009   0.00006  -0.00003   2.05583
    A3        2.08052   0.00006   0.00003   0.00013   0.00016   2.08068
    A4        2.11343   0.00006   0.00019   0.00005   0.00024   2.11367
    A5        2.08819  -0.00005   0.00010  -0.00014  -0.00005   2.08814
    A6        2.08154  -0.00001  -0.00028   0.00013  -0.00016   2.08138
    A7        2.11393  -0.00001   0.00007  -0.00020  -0.00012   2.11381
    A8        2.08173  -0.00007  -0.00058   0.00013  -0.00044   2.08129
    A9        2.08752   0.00008   0.00050   0.00007   0.00057   2.08809
   A10        2.05576  -0.00005  -0.00039   0.00035  -0.00004   2.05571
   A11        2.14460   0.00054   0.00156   0.00103   0.00261   2.14721
   A12        2.08283  -0.00049  -0.00120  -0.00137  -0.00256   2.08026
   A13        2.07946   0.00002  -0.00013   0.00007  -0.00006   2.07939
   A14        2.11357   0.00004   0.00031  -0.00018   0.00013   2.11369
   A15        2.09016  -0.00006  -0.00018   0.00011  -0.00006   2.09010
   A16        2.20864   0.00034   0.00225  -0.00102   0.00124   2.20989
   A17        1.99693  -0.00003  -0.00094   0.00122   0.00029   1.99722
   A18        2.07759  -0.00031  -0.00134  -0.00019  -0.00152   2.07608
   A19        2.13948   0.00022   0.00088   0.00028   0.00116   2.14064
   A20        2.11721  -0.00024  -0.00073  -0.00063  -0.00136   2.11585
   A21        2.02650   0.00002  -0.00015   0.00036   0.00020   2.02670
   A22        1.99706   0.00000   0.00005  -0.00001   0.00004   1.99710
   A23        2.20981   0.00002  -0.00006   0.00013   0.00007   2.20988
   A24        2.07632  -0.00002   0.00001  -0.00012  -0.00011   2.07621
   A25        2.14075   0.00002   0.00000   0.00009   0.00009   2.14084
   A26        2.11576  -0.00002  -0.00001  -0.00012  -0.00014   2.11562
   A27        2.02667   0.00001   0.00001   0.00004   0.00005   2.02673
   A28        2.11381  -0.00002  -0.00009  -0.00007  -0.00016   2.11366
   A29        2.07951   0.00002   0.00003   0.00002   0.00005   2.07956
   A30        2.08986   0.00000   0.00006   0.00006   0.00011   2.08997
    D1        3.13812   0.00010   0.00085   0.00324   0.00409  -3.14097
    D2        0.00342  -0.00009  -0.00058  -0.00378  -0.00436  -0.00094
    D3       -0.00148   0.00006   0.00028   0.00201   0.00229   0.00081
    D4       -3.13618  -0.00014  -0.00116  -0.00501  -0.00616   3.14084
    D5        3.13991  -0.00002   0.00046   0.00075   0.00122   3.14113
    D6       -0.00259   0.00000   0.00081   0.00146   0.00227  -0.00033
    D7       -0.00370   0.00002   0.00104   0.00200   0.00304  -0.00066
    D8        3.13698   0.00005   0.00139   0.00271   0.00410   3.14107
    D9       -0.00133   0.00002   0.00016   0.00115   0.00132  -0.00002
   D10       -3.14044  -0.00004   0.00006  -0.00211  -0.00205   3.14070
   D11       -3.14101  -0.00002  -0.00039  -0.00003  -0.00042  -3.14143
   D12        0.00307  -0.00008  -0.00049  -0.00329  -0.00378  -0.00071
   D13        0.00453  -0.00013  -0.00124  -0.00401  -0.00524  -0.00072
   D14       -3.13523  -0.00016  -0.00073  -0.00677  -0.00749   3.14047
   D15        3.13925   0.00007   0.00018   0.00299   0.00318  -3.14076
   D16       -0.00050   0.00003   0.00070   0.00022   0.00093   0.00043
   D17       -0.00460   0.00011   0.00170   0.00272   0.00442  -0.00018
   D18        3.13723   0.00009  -0.00133   0.00543   0.00412   3.14135
   D19        3.13515   0.00015   0.00118   0.00550   0.00668  -3.14136
   D20       -0.00621   0.00013  -0.00185   0.00820   0.00637   0.00016
   D21       -3.13974  -0.00004  -0.00072  -0.00085  -0.00158  -3.14131
   D22        0.00179  -0.00003  -0.00126   0.00045  -0.00082   0.00097
   D23        0.00163  -0.00002   0.00215  -0.00346  -0.00128   0.00035
   D24       -3.14003  -0.00002   0.00161  -0.00216  -0.00053  -3.14056
   D25        0.00000   0.00007   0.00000   0.00000  -0.00000  -0.00000
   D26       -3.13560  -0.00011  -0.00357  -0.00116  -0.00473  -3.14033
   D27       -3.14135   0.00005  -0.00306   0.00275  -0.00031   3.14152
   D28        0.00623  -0.00013  -0.00663   0.00159  -0.00503   0.00120
   D29        0.00115  -0.00003   0.00035  -0.00239  -0.00203  -0.00088
   D30        3.14024   0.00003   0.00046   0.00090   0.00135  -3.14159
   D31       -3.14051  -0.00003  -0.00020  -0.00108  -0.00127   3.14140
   D32       -0.00142   0.00003  -0.00009   0.00220   0.00212   0.00070
   D33       -0.00164   0.00011  -0.00197   0.00412   0.00214   0.00050
   D34       -3.14077  -0.00003  -0.00115   0.00080  -0.00035  -3.14112
   D35        3.13371   0.00029   0.00174   0.00533   0.00706   3.14078
   D36       -0.00541   0.00015   0.00256   0.00201   0.00457  -0.00085
   D37       -0.00114   0.00006   0.00023   0.00112   0.00136   0.00022
   D38       -3.14051  -0.00004  -0.00026  -0.00107  -0.00133   3.14134
   D39        3.13950   0.00008   0.00059   0.00187   0.00245  -3.14123
   D40        0.00013  -0.00002   0.00010  -0.00033  -0.00024  -0.00011
         Item               Value     Threshold  Converged?
 Maximum Force            0.000541     0.000450     NO 
 RMS     Force            0.000143     0.000300     YES
 Maximum Displacement     0.012950     0.001800     NO 
 RMS     Displacement     0.003438     0.001200     NO 
 Predicted change in Energy=-8.841561D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:35:57 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.344456   -1.413614    0.149877
      2          6           0       -0.759529   -0.760669   -0.465291
      3          6           0       -0.860356    0.636972   -0.474842
      4          6           0        0.137393    1.450092    0.131043
      5          6           0        1.239738    0.797760    0.746552
      6          1           0       -1.546631   -1.358527   -0.942662
      7          1           0       -1.724868    1.109009   -0.959184
      8          1           0        2.023101    1.404182    1.221450
      9          6           0        0.072992    2.946349    0.145660
     10          6           0       -0.894307    3.712586   -0.387810
     11          1           0       -1.764009    3.291805   -0.905411
     12          1           0        0.920196    3.433494    0.651609
     13          1           0       -0.852032    4.806220   -0.325906
     14          6           0        0.495177   -2.903120    0.184160
     15          1           0        1.402857   -3.256982    0.695900
     16          6           0       -0.352184   -3.806985   -0.337472
     17          1           0       -1.272838   -3.522270   -0.859550
     18          1           0       -0.153477   -4.882342   -0.261057
     19          6           0        1.341194   -0.601474    0.755311
     20          1           0        2.203126   -1.082487    1.237623
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422517   0.000000
     3  C    2.459014   1.401305   0.000000
     4  C    2.871244   2.459176   1.422591   0.000000
     5  C    2.459213   2.809686   2.434759   1.421109   0.000000
     6  H    2.184693   1.097655   2.161446   3.446320   3.907284
     7  H    3.446120   2.161366   1.097628   2.184708   3.434428
     8  H    3.450521   3.908287   3.432250   2.178758   1.098605
     9  C    4.368408   3.848160   2.566979   1.497714   2.517698
    10  C    5.301092   4.475955   3.077032   2.540176   3.786441
    11  H    5.263100   4.198241   2.837272   2.842794   4.239309
    12  H    4.906900   4.654024   3.501398   2.194915   2.656730
    13  H    6.351715   5.569401   4.171915   3.528648   4.646872
    14  C    1.497504   2.566354   3.847597   4.368213   3.816695
    15  H    2.194620   3.500837   4.653563   4.906832   4.058337
    16  C    2.539889   3.076087   4.475026   5.300570   4.991292
    17  H    2.842711   2.836436   4.197313   5.262548   5.249310
    18  H    3.528296   4.170995   5.568502   6.351225   5.934634
    19  C    1.421130   2.434801   2.809600   2.459221   1.402934
    20  H    2.178874   3.432319   3.908196   3.450468   2.169008
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.474021   0.000000
     8  H    5.005889   4.346212   0.000000
     9  C    4.726477   2.797999   2.708971   0.000000
    10  C    5.142916   2.791937   4.053358   1.344387   0.000000
    11  H    4.655559   2.183808   4.735912   2.144450   1.096061
    12  H    5.620534   3.872240   2.378912   1.100477   2.109669
    13  H    6.234337   3.851266   4.715353   2.130062   1.096199
    14  C    2.797226   4.725782   4.686509   5.864811   6.784201
    15  H    3.871497   5.619950   4.731528   6.368094   7.417969
    16  C    2.790681   5.141768   5.935358   6.783930   7.539256
    17  H    2.182579   4.654353   6.282014   6.683168   7.260094
    18  H    3.850030   6.233213   6.815842   7.842519   8.627728
    19  C    3.434498   3.907171   2.169087   3.816682   4.991523
    20  H    4.346322   5.005772   2.493230   4.686297   5.935390
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106339   0.000000
    13  H    1.860371   2.445547   0.000000
    14  C    6.683426   6.368031   7.842771   0.000000
    15  H    7.448479   6.708009   8.434680   1.100445   0.000000
    16  C    7.260070   7.417665   8.627703   1.344281   2.109628
    17  H    6.831908   7.448197   8.356171   2.144424   3.106307
    18  H    8.356176   8.434385   9.713928   2.129857   2.445350
    19  C    5.249562   4.058196   5.934848   2.517843   2.656888
    20  H    6.282132   4.731111   6.815826   2.709534   2.379563
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096007   0.000000
    18  H    1.096229   1.860365   0.000000
    19  C    3.786424   4.239339   4.646814   0.000000
    20  H    4.053815   4.736348   4.715773   1.098601   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 7.61D-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        1.435678    0.216243   -0.000051
      2          6           0        0.700941   -1.001835    0.000727
      3          6           0       -0.700364   -1.001983    0.000506
      4          6           0       -1.435566    0.215902    0.000371
      5          6           0       -0.701557    1.432776    0.000690
      6          1           0        1.237451   -1.959439    0.000028
      7          1           0       -1.236570   -1.959724    0.000047
      8          1           0       -1.246893    2.386475    0.000863
      9          6           0       -2.932449    0.265762   -0.000176
     10          6           0       -3.769807   -0.786003   -0.000603
     11          1           0       -3.416121   -1.823430   -0.000123
     12          1           0       -3.354021    1.282288   -0.001486
     13          1           0       -4.857131   -0.646795   -0.001430
     14          6           0        2.932361    0.265814   -0.000627
     15          1           0        3.353988    1.282283   -0.001669
     16          6           0        3.769449   -0.786031   -0.000151
     17          1           0        3.415786   -1.823409    0.000544
     18          1           0        4.856797   -0.646785   -0.000884
     19          6           0        0.701377    1.432965   -0.000040
     20          1           0        1.246337    2.386875    0.000228
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1741490           0.7014916           0.6005633
 Leave Link  202 at Wed Apr  4 10:35:57 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0185949938 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=      5 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 Wed Apr  4 10:35:57 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:35:57 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:35:57 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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   -0.000038 Ang=  -0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:35:57 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.308254176278    
 DIIS: error= 1.94D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308254176278     IErMin= 1 ErrMin= 1.94D-04
 ErrMax= 1.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 6.42D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.504 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=1.31D-03              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.308271996746     Delta-E=       -0.000017820468 Rises=F Damp=F
 DIIS: error= 2.46D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308271996746     IErMin= 2 ErrMin= 2.46D-05
 ErrMax= 2.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-08 BMatP= 6.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.877D-01 0.109D+01
 Coeff:     -0.877D-01 0.109D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=1.71D-04 DE=-1.78D-05 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.308272154471     Delta-E=       -0.000000157725 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308272154471     IErMin= 2 ErrMin= 2.46D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 7.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.521D-01 0.596D+00 0.456D+00
 Coeff:     -0.521D-01 0.596D+00 0.456D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.88D-06 MaxDP=1.17D-04 DE=-1.58D-07 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.308272217381     Delta-E=       -0.000000062910 Rises=F Damp=F
 DIIS: error= 6.50D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308272217381     IErMin= 4 ErrMin= 6.50D-06
 ErrMax= 6.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 4.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.830D-02 0.819D-01 0.203D+00 0.723D+00
 Coeff:     -0.830D-02 0.819D-01 0.203D+00 0.723D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=4.34D-05 DE=-6.29D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.308272220546     Delta-E=       -0.000000003165 Rises=F Damp=F
 DIIS: error= 2.92D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308272220546     IErMin= 5 ErrMin= 2.92D-06
 ErrMax= 2.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-10 BMatP= 2.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.896D-03 0.204D-02 0.867D-01 0.446D+00 0.466D+00
 Coeff:     -0.896D-03 0.204D-02 0.867D-01 0.446D+00 0.466D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=6.19D-07 MaxDP=1.73D-05 DE=-3.17D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.308272221467     Delta-E=       -0.000000000921 Rises=F Damp=F
 DIIS: error= 5.48D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308272221467     IErMin= 6 ErrMin= 5.48D-07
 ErrMax= 5.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 7.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.457D-03-0.731D-02 0.150D-01 0.114D+00 0.190D+00 0.688D+00
 Coeff:      0.457D-03-0.731D-02 0.150D-01 0.114D+00 0.190D+00 0.688D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.26D-06 DE=-9.21D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308272221495     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 2.45D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.308272221495     IErMin= 7 ErrMin= 2.45D-07
 ErrMax= 2.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-12 BMatP= 2.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.370D-03-0.438D-02-0.274D-02 0.652D-02 0.466D-01 0.374D+00
 Coeff-Com:  0.580D+00
 Coeff:      0.370D-03-0.438D-02-0.274D-02 0.652D-02 0.466D-01 0.374D+00
 Coeff:      0.580D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.76D-08 MaxDP=1.17D-06 DE=-2.79D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308272221499     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 5.72D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.308272221499     IErMin= 8 ErrMin= 5.72D-08
 ErrMax= 5.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-13 BMatP= 4.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-03-0.176D-02-0.224D-02-0.395D-02 0.119D-01 0.144D+00
 Coeff-Com:  0.292D+00 0.560D+00
 Coeff:      0.159D-03-0.176D-02-0.224D-02-0.395D-02 0.119D-01 0.144D+00
 Coeff:      0.292D+00 0.560D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=2.27D-07 DE=-4.55D-12 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308272221498     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 8 EnMin= -382.308272221499     IErMin= 9 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-15 BMatP= 2.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-04-0.237D-03-0.487D-03-0.181D-02 0.188D-03 0.178D-01
 Coeff-Com:  0.499D-01 0.194D+00 0.741D+00
 Coeff:      0.235D-04-0.237D-03-0.487D-03-0.181D-02 0.188D-03 0.178D-01
 Coeff:      0.499D-01 0.194D+00 0.741D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.22D-09 MaxDP=4.55D-08 DE= 7.96D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308272221     A.U. after    9 cycles
            NFock=  9  Conv=0.32D-08     -V/T= 2.0172
 KE= 3.758469477290D+02 PE=-1.776653015410D+03 EE= 5.724792004658D+02
 Leave Link  502 at Wed Apr  4 10:36:03 2018, MaxMem=    52428800 cpu:              25.5 elap:               6.4
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:36:04 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:36:04 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:36:05 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-2.68440330D-05 1.06276041D-02-5.23008822D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000081317    0.000000586    0.000095263
      2        6           0.000029028    0.000048869   -0.000127317
      3        6          -0.000029453    0.000053957   -0.000021722
      4        6           0.000086823    0.000084371    0.000107297
      5        6          -0.000011575    0.000120698   -0.000081187
      6        1          -0.000003370    0.000005582    0.000048276
      7        1          -0.000012868    0.000019063    0.000015507
      8        1           0.000006742   -0.000029370    0.000004046
      9        6          -0.000093300   -0.000008913   -0.000156330
     10        6           0.000014693   -0.000157235    0.000023748
     11        1           0.000025387    0.000027221    0.000032277
     12        1          -0.000038630   -0.000036758    0.000036027
     13        1           0.000020546    0.000021422    0.000006147
     14        6           0.000001237    0.000000218   -0.000010706
     15        1          -0.000009451   -0.000004028    0.000006969
     16        6           0.000004121   -0.000008527   -0.000033055
     17        1          -0.000000850   -0.000008807    0.000017019
     18        1          -0.000004917   -0.000000509    0.000008292
     19        6          -0.000079206   -0.000136158    0.000056936
     20        1           0.000013728    0.000008317   -0.000027486
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000157235 RMS     0.000055992
 Leave Link  716 at Wed Apr  4 10:36:05 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.000151614 RMS     0.000036390
 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 = .36531D-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= -8.13D-06 DEPred=-8.84D-06 R= 9.20D-01
 TightC=F SS=  1.41D+00  RLast= 2.29D-02 DXNew= 3.1675D+00 6.8631D-02
 Trust test= 9.20D-01 RLast= 2.29D-02 DXMaxT set to 1.88D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00237   0.01535   0.01624   0.01809   0.01927
     Eigenvalues ---    0.01939   0.01970   0.02014   0.02111   0.02354
     Eigenvalues ---    0.02481   0.02733   0.02851   0.03501   0.04061
     Eigenvalues ---    0.04408   0.13447   0.14777   0.15654   0.15926
     Eigenvalues ---    0.15991   0.16000   0.16010   0.16081   0.16108
     Eigenvalues ---    0.16233   0.18161   0.21604   0.22021   0.22719
     Eigenvalues ---    0.23541   0.24021   0.24928   0.32461   0.33639
     Eigenvalues ---    0.33663   0.33819   0.33904   0.33954   0.34102
     Eigenvalues ---    0.34111   0.34146   0.34312   0.34378   0.35971
     Eigenvalues ---    0.38135   0.40922   0.41208   0.43436   0.45752
     Eigenvalues ---    0.47433   0.56448   0.612511000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-7.68963175D-07.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -8.13D-06 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.4831288758D-03 NUsed= 3 OKEnD=F EnDIS=F
 InvSVX:  RCond= 1.54D-04 Info=           0 Equed=N FErr=  1.33D-15 BErr=  6.66D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.92120    0.05616    0.02264
 Iteration  1 RMS(Cart)=  0.00076704 RMS(Int)=  0.00000112
 Iteration  2 RMS(Cart)=  0.00000044 RMS(Int)=  0.00000108
 Iteration  1 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000010
 ITry= 1 IFail=0 DXMaxC= 2.45D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68817   0.00006   0.00005   0.00007   0.00012   2.68829
    R2        2.82987   0.00002  -0.00001   0.00005   0.00004   2.82992
    R3        2.68555  -0.00006   0.00004  -0.00018  -0.00013   2.68541
    R4        2.64808  -0.00000  -0.00000  -0.00003  -0.00004   2.64805
    R5        2.07427  -0.00002  -0.00002  -0.00003  -0.00005   2.07422
    R6        2.68831  -0.00004   0.00008  -0.00010  -0.00002   2.68829
    R7        2.07422   0.00001  -0.00001   0.00002   0.00001   2.07423
    R8        2.68551  -0.00002   0.00011  -0.00019  -0.00008   2.68542
    R9        2.83027  -0.00015  -0.00015  -0.00018  -0.00033   2.82994
   R10        2.07606  -0.00001  -0.00000  -0.00002  -0.00002   2.07605
   R11        2.65116   0.00010  -0.00002   0.00019   0.00017   2.65134
   R12        2.54052  -0.00013   0.00003  -0.00023  -0.00020   2.54032
   R13        2.07960  -0.00003  -0.00002  -0.00006  -0.00008   2.07952
   R14        2.07126  -0.00005  -0.00011  -0.00001  -0.00013   2.07113
   R15        2.07152   0.00002   0.00003   0.00002   0.00005   2.07156
   R16        2.07954  -0.00000  -0.00001  -0.00000  -0.00001   2.07953
   R17        2.54032   0.00002   0.00001   0.00001   0.00002   2.54035
   R18        2.07115  -0.00001  -0.00001  -0.00001  -0.00002   2.07113
   R19        2.07157   0.00000   0.00000   0.00000   0.00000   2.07157
   R20        2.07606  -0.00000  -0.00001  -0.00001  -0.00001   2.07604
    A1        2.14667  -0.00000   0.00002  -0.00003  -0.00001   2.14666
    A2        2.05583  -0.00002  -0.00002  -0.00004  -0.00006   2.05578
    A3        2.08068   0.00002  -0.00001   0.00007   0.00006   2.08074
    A4        2.11367   0.00003   0.00002   0.00005   0.00007   2.11374
    A5        2.08814  -0.00002   0.00002  -0.00007  -0.00004   2.08810
    A6        2.08138  -0.00001  -0.00005   0.00002  -0.00003   2.08135
    A7        2.11381  -0.00002   0.00003  -0.00008  -0.00006   2.11375
    A8        2.08129   0.00003  -0.00009   0.00016   0.00007   2.08136
    A9        2.08809  -0.00001   0.00006  -0.00008  -0.00002   2.08808
   A10        2.05571   0.00003  -0.00008   0.00013   0.00005   2.05576
   A11        2.14721  -0.00014   0.00013  -0.00075  -0.00062   2.14659
   A12        2.08026   0.00012  -0.00005   0.00063   0.00057   2.08084
   A13        2.07939   0.00003  -0.00002   0.00024   0.00022   2.07962
   A14        2.11369  -0.00001   0.00006  -0.00007  -0.00001   2.11368
   A15        2.09010  -0.00003  -0.00003  -0.00017  -0.00021   2.08989
   A16        2.20989  -0.00001   0.00038  -0.00015   0.00024   2.21012
   A17        1.99722  -0.00002  -0.00022   0.00001  -0.00021   1.99702
   A18        2.07608   0.00003  -0.00016   0.00013  -0.00003   2.07605
   A19        2.14064   0.00003   0.00010   0.00018   0.00028   2.14091
   A20        2.11585  -0.00003  -0.00005  -0.00019  -0.00024   2.11561
   A21        2.02670   0.00001  -0.00005   0.00001  -0.00003   2.02666
   A22        1.99710  -0.00001   0.00001  -0.00002  -0.00001   1.99709
   A23        2.20988   0.00002  -0.00002   0.00008   0.00006   2.20994
   A24        2.07621  -0.00002   0.00001  -0.00006  -0.00005   2.07616
   A25        2.14084   0.00001  -0.00001   0.00005   0.00004   2.14088
   A26        2.11562  -0.00000   0.00001  -0.00002  -0.00001   2.11561
   A27        2.02673  -0.00000  -0.00000  -0.00002  -0.00002   2.02670
   A28        2.11366  -0.00001  -0.00001   0.00001   0.00001   2.11366
   A29        2.07956   0.00001   0.00000   0.00005   0.00006   2.07961
   A30        2.08997  -0.00000   0.00000  -0.00007  -0.00007   2.08991
    D1       -3.14097  -0.00002  -0.00014  -0.00054  -0.00068   3.14153
    D2       -0.00094   0.00003   0.00022   0.00079   0.00101   0.00007
    D3        0.00081  -0.00002  -0.00012  -0.00086  -0.00099  -0.00018
    D4        3.14084   0.00002   0.00024   0.00047   0.00071   3.14155
    D5        3.14113   0.00000   0.00000   0.00036   0.00036   3.14149
    D6       -0.00033  -0.00001  -0.00001   0.00026   0.00025  -0.00008
    D7       -0.00066   0.00001  -0.00002   0.00069   0.00067   0.00001
    D8        3.14107   0.00000  -0.00003   0.00058   0.00056  -3.14156
    D9       -0.00002  -0.00000  -0.00007   0.00016   0.00009   0.00007
   D10        3.14070   0.00002   0.00017   0.00080   0.00097  -3.14152
   D11       -3.14143  -0.00001  -0.00005  -0.00015  -0.00020   3.14156
   D12       -0.00071   0.00002   0.00019   0.00049   0.00068  -0.00003
   D13       -0.00072   0.00002   0.00015   0.00074   0.00089   0.00017
   D14        3.14047   0.00003   0.00044   0.00079   0.00123  -3.14149
   D15       -3.14076  -0.00002  -0.00021  -0.00059  -0.00080  -3.14156
   D16        0.00043  -0.00001   0.00008  -0.00053  -0.00046  -0.00003
   D17       -0.00018   0.00000   0.00001   0.00011   0.00012  -0.00005
   D18        3.14135   0.00000  -0.00061   0.00082   0.00022   3.14157
   D19       -3.14136  -0.00001  -0.00028   0.00005  -0.00022  -3.14158
   D20        0.00016  -0.00001  -0.00089   0.00077  -0.00012   0.00004
   D21       -3.14131  -0.00001  -0.00003  -0.00022  -0.00025  -3.14156
   D22        0.00097  -0.00003  -0.00020  -0.00082  -0.00102  -0.00005
   D23        0.00035  -0.00001   0.00056  -0.00090  -0.00034   0.00000
   D24       -3.14056  -0.00003   0.00038  -0.00150  -0.00111   3.14152
   D25       -0.00000   0.00001   0.00000   0.00000  -0.00000  -0.00000
   D26       -3.14033  -0.00002  -0.00038  -0.00094  -0.00133   3.14153
   D27        3.14152   0.00001  -0.00062   0.00072   0.00010  -3.14156
   D28        0.00120  -0.00002  -0.00101  -0.00022  -0.00123  -0.00003
   D29       -0.00088   0.00003   0.00023   0.00069   0.00092   0.00004
   D30       -3.14159   0.00000  -0.00001   0.00004   0.00003  -3.14156
   D31        3.14140   0.00000   0.00006   0.00009   0.00015   3.14155
   D32        0.00070  -0.00002  -0.00019  -0.00056  -0.00074  -0.00005
   D33        0.00050  -0.00001  -0.00059   0.00006  -0.00053  -0.00002
   D34       -3.14112  -0.00001  -0.00022  -0.00037  -0.00058   3.14148
   D35        3.14078   0.00003  -0.00019   0.00104   0.00086  -3.14155
   D36       -0.00085   0.00002   0.00018   0.00062   0.00080  -0.00005
   D37        0.00022  -0.00001  -0.00006  -0.00017  -0.00022  -0.00001
   D38        3.14134   0.00001   0.00005   0.00018   0.00023   3.14157
   D39       -3.14123  -0.00002  -0.00007  -0.00028  -0.00034  -3.14158
   D40       -0.00011   0.00001   0.00004   0.00007   0.00011   0.00000
         Item               Value     Threshold  Converged?
 Maximum Force            0.000152     0.000450     YES
 RMS     Force            0.000037     0.000300     YES
 Maximum Displacement     0.002451     0.001800     NO 
 RMS     Displacement     0.000767     0.001200     YES
 Predicted change in Energy=-3.838078D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:36:05 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.344616   -1.413560    0.149900
      2          6           0       -0.758892   -0.760360   -0.466005
      3          6           0       -0.859743    0.637261   -0.475278
      4          6           0        0.138067    1.450207    0.130719
      5          6           0        1.240502    0.797786    0.745871
      6          1           0       -1.546397   -1.358122   -0.942775
      7          1           0       -1.724434    1.109443   -0.959169
      8          1           0        2.024124    1.403921    1.220688
      9          6           0        0.072778    2.946248    0.145447
     10          6           0       -0.894845    3.712141   -0.387662
     11          1           0       -1.764282    3.291431   -0.905624
     12          1           0        0.919170    3.433603    0.652459
     13          1           0       -0.853036    4.805772   -0.324958
     14          6           0        0.494818   -2.903131    0.184604
     15          1           0        1.401937   -3.257181    0.697197
     16          6           0       -0.352412   -3.806889   -0.337457
     17          1           0       -1.272696   -3.522090   -0.860116
     18          1           0       -0.154160   -4.882289   -0.260442
     19          6           0        1.341422   -0.601574    0.755265
     20          1           0        2.203462   -1.082619    1.237335
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.422582   0.000000
     3  C    2.459104   1.401286   0.000000
     4  C    2.871270   2.459110   1.422581   0.000000
     5  C    2.459237   2.809633   2.434748   1.421065   0.000000
     6  H    2.184706   1.097631   2.161389   3.446233   3.907207
     7  H    3.446236   2.161399   1.097633   2.184694   3.434405
     8  H    3.450440   3.908225   3.432310   2.178849   1.098596
     9  C    4.368277   3.847661   2.566382   1.497537   2.517931
    10  C    5.300760   4.475253   3.076328   2.540074   3.786564
    11  H    5.262939   4.197747   2.836901   2.843070   4.239626
    12  H    4.906900   4.653620   3.500835   2.194583   2.656974
    13  H    6.351374   5.568714   4.171225   3.528419   4.646883
    14  C    1.497527   2.566428   3.847682   4.368264   3.816786
    15  H    2.194629   3.500905   4.653662   4.906910   4.058471
    16  C    2.539958   3.076214   4.475137   5.300643   4.991393
    17  H    2.842838   2.836630   4.197479   5.262674   5.249446
    18  H    3.528347   4.171121   5.568611   6.351292   5.934728
    19  C    1.421060   2.434755   2.809640   2.459253   1.403026
    20  H    2.178840   3.432311   3.908229   3.450459   2.169045
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.474034   0.000000
     8  H    5.005804   4.346284   0.000000
     9  C    4.725839   2.797142   2.709735   0.000000
    10  C    5.142008   2.790856   4.054017   1.344282   0.000000
    11  H    4.654804   2.183009   4.736657   2.144456   1.095994
    12  H    5.620002   3.871396   2.379794   1.100434   2.109522
    13  H    6.233461   3.850247   4.715894   2.129845   1.096224
    14  C    2.797248   4.725891   4.686464   5.864716   6.783840
    15  H    3.871511   5.620066   4.731493   6.368172   7.417788
    16  C    2.790783   5.141915   5.935342   6.783719   7.538738
    17  H    2.182773   4.654565   6.282065   6.682877   7.259482
    18  H    3.850149   6.233364   6.815798   7.842336   8.627226
    19  C    3.434414   3.907216   2.169035   3.816854   4.991524
    20  H    4.346288   5.005810   2.493055   4.686556   5.935474
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106244   0.000000
    13  H    1.860315   2.445179   0.000000
    14  C    6.683168   6.368137   7.842420   0.000000
    15  H    7.448375   6.708328   8.434507   1.100439   0.000000
    16  C    7.259637   7.417653   8.627207   1.344293   2.109604
    17  H    6.831383   7.448075   8.355584   2.144447   3.106293
    18  H    8.355743   8.434422   9.713450   2.129860   2.445298
    19  C    5.249709   4.058512   5.934805   2.517848   2.656931
    20  H    6.282323   4.731570   6.815870   2.709607   2.379687
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095995   0.000000
    18  H    1.096230   1.860342   0.000000
    19  C    3.786444   4.239396   4.646821   0.000000
    20  H    4.053900   4.736453   4.715846   1.098594   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.30D-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        1.435652    0.216299    0.000031
      2          6           0        0.700646   -1.001693   -0.000090
      3          6           0       -0.700640   -1.001672   -0.000023
      4          6           0       -1.435618    0.216337   -0.000037
      5          6           0       -0.701472    1.433077   -0.000053
      6          1           0        1.236999   -1.959356   -0.000109
      7          1           0       -1.237035   -1.959313   -0.000020
      8          1           0       -1.246467    2.386960   -0.000034
      9          6           0       -2.932347    0.265528    0.000001
     10          6           0       -3.769422   -0.786328    0.000051
     11          1           0       -3.415828   -1.823716    0.000048
     12          1           0       -3.354143    1.281915    0.000048
     13          1           0       -4.856766   -0.647081    0.000180
     14          6           0        2.932368    0.265574    0.000045
     15          1           0        3.354185    1.281959    0.000045
     16          6           0        3.769316   -0.786396    0.000033
     17          1           0        3.415554   -1.823728    0.000018
     18          1           0        4.856684   -0.647285    0.000025
     19          6           0        0.701554    1.433062    0.000003
     20          1           0        1.246587    2.386921    0.000020
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1735519           0.7015481           0.6005923
 Leave Link  202 at Wed Apr  4 10:36:05 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0254329278 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=      5 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 Wed Apr  4 10:36:06 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:36:06 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:36:06 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000000    0.000000    0.000016 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:36:06 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.308271493729    
 DIIS: error= 7.52D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308271493729     IErMin= 1 ErrMin= 7.52D-05
 ErrMax= 7.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 3.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.504 Goal=   None    Shift=    0.000
 RMSDP=2.85D-05 MaxDP=2.82D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.308272562964     Delta-E=       -0.000001069235 Rises=F Damp=F
 DIIS: error= 8.92D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308272562964     IErMin= 2 ErrMin= 8.92D-06
 ErrMax= 8.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 3.23D-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=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.95D-06 MaxDP=4.10D-05 DE=-1.07D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.308272576825     Delta-E=       -0.000000013861 Rises=F Damp=F
 DIIS: error= 5.81D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308272576825     IErMin= 3 ErrMin= 5.81D-06
 ErrMax= 5.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 4.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.588D-01 0.574D+00 0.484D+00
 Coeff:     -0.588D-01 0.574D+00 0.484D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=2.79D-05 DE=-1.39D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.308272579822     Delta-E=       -0.000000002998 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308272579822     IErMin= 4 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-10 BMatP= 2.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-01 0.857D-01 0.249D+00 0.675D+00
 Coeff:     -0.104D-01 0.857D-01 0.249D+00 0.675D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.31D-07 MaxDP=9.86D-06 DE=-3.00D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.308272580111     Delta-E=       -0.000000000289 Rises=F Damp=F
 DIIS: error= 7.80D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308272580111     IErMin= 5 ErrMin= 7.80D-07
 ErrMax= 7.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-11 BMatP= 2.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-02 0.584D-02 0.110D+00 0.401D+00 0.485D+00
 Coeff:     -0.157D-02 0.584D-02 0.110D+00 0.401D+00 0.485D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=4.44D-06 DE=-2.89D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.308272580164     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308272580164     IErMin= 6 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 4.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-03-0.555D-02 0.256D-01 0.116D+00 0.213D+00 0.651D+00
 Coeff:      0.279D-03-0.555D-02 0.256D-01 0.116D+00 0.213D+00 0.651D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.66D-08 MaxDP=8.28D-07 DE=-5.29D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308272580170     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 5.29D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.308272580170     IErMin= 7 ErrMin= 5.29D-08
 ErrMax= 5.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 1.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-03-0.372D-02-0.115D-02 0.807D-02 0.494D-01 0.337D+00
 Coeff-Com:  0.610D+00
 Coeff:      0.349D-03-0.372D-02-0.115D-02 0.807D-02 0.494D-01 0.337D+00
 Coeff:      0.610D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=2.49D-07 DE=-5.46D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308272580164     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -382.308272580170     IErMin= 8 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-14 BMatP= 2.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-03-0.166D-02-0.219D-02-0.264D-02 0.134D-01 0.139D+00
 Coeff-Com:  0.327D+00 0.526D+00
 Coeff:      0.171D-03-0.166D-02-0.219D-02-0.264D-02 0.134D-01 0.139D+00
 Coeff:      0.327D+00 0.526D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.84D-09 MaxDP=4.51D-08 DE= 5.57D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308272580     A.U. after    8 cycles
            NFock=  8  Conv=0.38D-08     -V/T= 2.0172
 KE= 3.758473141709D+02 PE=-1.776666650026D+03 EE= 5.724856303468D+02
 Leave Link  502 at Wed Apr  4 10:36:12 2018, MaxMem=    52428800 cpu:              22.7 elap:               5.7
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:36:12 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:36:12 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:36:13 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        = 5.66679158D-05 1.05951734D-02 2.91288101D-05
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000048667   -0.000001244    0.000011639
      2        6          -0.000030332    0.000022648    0.000002111
      3        6          -0.000014310   -0.000027802   -0.000020480
      4        6           0.000019845    0.000008374    0.000012421
      5        6          -0.000023782    0.000060772   -0.000005355
      6        1           0.000004930   -0.000009184    0.000001790
      7        1           0.000004028    0.000007891    0.000001760
      8        1           0.000002603   -0.000002261   -0.000001511
      9        6           0.000024480   -0.000007532    0.000017830
     10        6          -0.000021136   -0.000013386   -0.000007273
     11        1          -0.000001563   -0.000002980   -0.000002317
     12        1           0.000008433    0.000004299    0.000003690
     13        1           0.000006693    0.000003264   -0.000000163
     14        6          -0.000013412    0.000002871   -0.000008398
     15        1           0.000000891   -0.000002259    0.000001697
     16        6           0.000002486    0.000000934    0.000001035
     17        1          -0.000001065   -0.000001360   -0.000000116
     18        1           0.000001147    0.000000718    0.000001089
     19        6          -0.000020316   -0.000047932   -0.000011920
     20        1           0.000001712    0.000004169    0.000002472
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000060772 RMS     0.000016043
 Leave Link  716 at Wed Apr  4 10:36:14 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.000035915 RMS     0.000008728
 Search for a local minimum.
 Step number   5 out of a maximum of  100 on scan point     7 out of    13
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .87768D-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= -3.59D-07 DEPred=-3.84D-07 R= 9.34D-01
 Trust test= 9.34D-01 RLast= 4.40D-03 DXMaxT set to 1.88D+00
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00237   0.01496   0.01635   0.01850   0.01926
     Eigenvalues ---    0.01943   0.01970   0.02014   0.02115   0.02366
     Eigenvalues ---    0.02599   0.02725   0.02862   0.03481   0.04062
     Eigenvalues ---    0.04439   0.13376   0.15166   0.15656   0.15840
     Eigenvalues ---    0.15946   0.16000   0.16001   0.16036   0.16086
     Eigenvalues ---    0.16258   0.18530   0.21761   0.21979   0.22701
     Eigenvalues ---    0.23244   0.24043   0.24914   0.32368   0.33196
     Eigenvalues ---    0.33640   0.33834   0.33904   0.33956   0.34103
     Eigenvalues ---    0.34113   0.34149   0.34232   0.34327   0.35949
     Eigenvalues ---    0.38589   0.40611   0.41347   0.43393   0.45662
     Eigenvalues ---    0.46944   0.56462   0.613531000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     5    4    3    2
 RFO step:  Lambda=-2.17806035D-08.
 NNeg= 0 NGDIIS= 4 SimSw=  2.50D-01 Rises=F DC= -3.59D-07 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.5615430617D-04 NUsed= 4 OKEnD=F EnDIS=F
 InvSVX:  RCond= 2.01D-06 Info=           0 Equed=N FErr=  1.45D-15 BErr=  7.59D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.95209    0.04805   -0.00044    0.00030
 Iteration  1 RMS(Cart)=  0.00010324 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000002
 Iteration  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 4.88D-04 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68829   0.00002  -0.00001   0.00007   0.00007   2.68836
    R2        2.82992  -0.00000  -0.00000  -0.00000  -0.00001   2.82991
    R3        2.68541  -0.00002   0.00001  -0.00006  -0.00006   2.68536
    R4        2.64805  -0.00001   0.00000  -0.00003  -0.00003   2.64802
    R5        2.07422   0.00000   0.00000  -0.00000  -0.00000   2.07422
    R6        2.68829   0.00002   0.00000   0.00008   0.00008   2.68836
    R7        2.07423  -0.00000  -0.00000  -0.00000  -0.00000   2.07422
    R8        2.68542  -0.00003   0.00001  -0.00008  -0.00008   2.68535
    R9        2.82994  -0.00002   0.00002  -0.00007  -0.00005   2.82988
   R10        2.07605  -0.00000   0.00000  -0.00000  -0.00000   2.07604
   R11        2.65134   0.00004  -0.00001   0.00010   0.00009   2.65143
   R12        2.54032   0.00001   0.00001   0.00001   0.00002   2.54034
   R13        2.07952   0.00001   0.00000   0.00002   0.00002   2.07954
   R14        2.07113   0.00000   0.00001  -0.00001  -0.00001   2.07112
   R15        2.07156   0.00000  -0.00000   0.00002   0.00001   2.07158
   R16        2.07953   0.00000   0.00000   0.00001   0.00001   2.07953
   R17        2.54035  -0.00000  -0.00000  -0.00000  -0.00000   2.54034
   R18        2.07113   0.00000   0.00000  -0.00000   0.00000   2.07113
   R19        2.07157  -0.00000  -0.00000  -0.00000  -0.00000   2.07157
   R20        2.07604   0.00000   0.00000   0.00000   0.00000   2.07604
    A1        2.14666  -0.00001   0.00000  -0.00005  -0.00005   2.14662
    A2        2.05578  -0.00000   0.00000  -0.00000   0.00000   2.05578
    A3        2.08074   0.00001  -0.00000   0.00005   0.00005   2.08079
    A4        2.11374  -0.00000  -0.00000  -0.00000  -0.00000   2.11373
    A5        2.08810  -0.00001   0.00000  -0.00007  -0.00007   2.08803
    A6        2.08135   0.00001   0.00000   0.00007   0.00008   2.08142
    A7        2.11375  -0.00000   0.00000  -0.00001  -0.00001   2.11374
    A8        2.08136   0.00001  -0.00001   0.00007   0.00007   2.08143
    A9        2.08808  -0.00001   0.00000  -0.00006  -0.00006   2.08802
   A10        2.05576   0.00001  -0.00000   0.00002   0.00002   2.05578
   A11        2.14659   0.00000   0.00003  -0.00003  -0.00000   2.14659
   A12        2.08084  -0.00001  -0.00003   0.00001  -0.00002   2.08082
   A13        2.07962   0.00001  -0.00001   0.00004   0.00003   2.07965
   A14        2.11368  -0.00000   0.00000  -0.00001  -0.00001   2.11367
   A15        2.08989  -0.00000   0.00001  -0.00003  -0.00002   2.08987
   A16        2.21012  -0.00003  -0.00000  -0.00014  -0.00014   2.20998
   A17        1.99702   0.00002   0.00001   0.00008   0.00009   1.99711
   A18        2.07605   0.00002  -0.00000   0.00006   0.00005   2.07610
   A19        2.14091   0.00000  -0.00001   0.00001   0.00000   2.14092
   A20        2.11561  -0.00001   0.00001  -0.00005  -0.00004   2.11557
   A21        2.02666   0.00001   0.00000   0.00003   0.00004   2.02670
   A22        1.99709  -0.00000   0.00000  -0.00001  -0.00001   1.99709
   A23        2.20994   0.00001  -0.00000   0.00004   0.00003   2.20997
   A24        2.07616  -0.00000   0.00000  -0.00003  -0.00003   2.07613
   A25        2.14088   0.00000  -0.00000   0.00002   0.00002   2.14090
   A26        2.11561  -0.00000   0.00000  -0.00002  -0.00002   2.11558
   A27        2.02670   0.00000   0.00000  -0.00000  -0.00000   2.02670
   A28        2.11366   0.00000  -0.00000   0.00001   0.00001   2.11367
   A29        2.07961   0.00000  -0.00000   0.00003   0.00003   2.07964
   A30        2.08991  -0.00001   0.00000  -0.00004  -0.00004   2.08987
    D1        3.14153   0.00000   0.00004   0.00002   0.00006   3.14159
    D2        0.00007  -0.00000  -0.00005  -0.00003  -0.00008  -0.00001
    D3       -0.00018   0.00000   0.00005   0.00015   0.00019   0.00002
    D4        3.14155   0.00000  -0.00004   0.00009   0.00006  -3.14158
    D5        3.14149   0.00000  -0.00002   0.00012   0.00010  -3.14159
    D6       -0.00008   0.00000  -0.00001   0.00010   0.00009   0.00001
    D7        0.00001  -0.00000  -0.00003  -0.00001  -0.00003  -0.00002
    D8       -3.14156  -0.00000  -0.00002  -0.00002  -0.00005   3.14158
    D9        0.00007  -0.00000  -0.00000  -0.00008  -0.00008  -0.00001
   D10       -3.14152  -0.00000  -0.00005  -0.00002  -0.00007  -3.14158
   D11        3.14156   0.00000   0.00001   0.00004   0.00005  -3.14158
   D12       -0.00003   0.00000  -0.00003   0.00010   0.00006   0.00003
   D13        0.00017  -0.00000  -0.00005  -0.00013  -0.00018  -0.00001
   D14       -3.14149  -0.00000  -0.00006  -0.00005  -0.00011   3.14159
   D15       -3.14156  -0.00000   0.00004  -0.00008  -0.00004   3.14158
   D16       -0.00003   0.00000   0.00002   0.00000   0.00003  -0.00001
   D17       -0.00005   0.00000  -0.00000   0.00005   0.00005  -0.00000
   D18        3.14157   0.00000  -0.00001   0.00003   0.00001   3.14158
   D19       -3.14158  -0.00000   0.00001  -0.00003  -0.00002   3.14158
   D20        0.00004  -0.00000   0.00000  -0.00006  -0.00006  -0.00002
   D21       -3.14156  -0.00000   0.00001  -0.00005  -0.00005   3.14158
   D22       -0.00005   0.00000   0.00005   0.00002   0.00006   0.00001
   D23        0.00000  -0.00000   0.00002  -0.00003  -0.00001  -0.00000
   D24        3.14152   0.00000   0.00006   0.00004   0.00010  -3.14157
   D25       -0.00000  -0.00000   0.00000   0.00000   0.00000  -0.00000
   D26        3.14153   0.00000   0.00005  -0.00000   0.00005   3.14158
   D27       -3.14156  -0.00000  -0.00001  -0.00002  -0.00004   3.14158
   D28       -0.00003   0.00000   0.00004  -0.00003   0.00001  -0.00002
   D29        0.00004  -0.00000  -0.00004  -0.00000  -0.00005  -0.00001
   D30       -3.14156  -0.00000  -0.00000  -0.00006  -0.00006   3.14157
   D31        3.14155   0.00000  -0.00001   0.00007   0.00006  -3.14157
   D32       -0.00005   0.00000   0.00004   0.00001   0.00005   0.00000
   D33       -0.00002   0.00000   0.00002   0.00001   0.00003   0.00001
   D34        3.14148   0.00000   0.00002   0.00007   0.00009   3.14157
   D35       -3.14155  -0.00000  -0.00004   0.00002  -0.00002  -3.14157
   D36       -0.00005   0.00000  -0.00003   0.00007   0.00004  -0.00001
   D37       -0.00001   0.00000   0.00001  -0.00001   0.00000  -0.00000
   D38        3.14157   0.00000  -0.00001   0.00002   0.00001   3.14158
   D39       -3.14158  -0.00000   0.00002  -0.00003  -0.00001  -3.14159
   D40        0.00000  -0.00000  -0.00001   0.00000  -0.00000   0.00000
         Item               Value     Threshold  Converged?
 Maximum Force            0.000036     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.000488     0.001800     YES
 RMS     Displacement     0.000103     0.001200     YES
 Predicted change in Energy=-1.420708D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4226         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.4975         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4211         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4013         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0976         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4226         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0976         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4211         -DE/DX =    0.0                 !
 ! R9    R(4,9)                  1.4975         -DE/DX =    0.0                 !
 ! R10   R(5,8)                  1.0986         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.403          -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)                1.0986         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             122.9948         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.7874         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.2178         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              121.1083         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.6392         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.2525         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.1088         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.2532         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.638          -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              117.7865         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              122.9903         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              119.2232         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.1532         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             121.105          -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7418         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             126.6306         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             114.4206         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            118.9488         -DE/DX =    0.0                 !
 ! A19   A(9,10,11)            122.6653         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.2154         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.1193         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4249         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6201         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.955          -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6633         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2153         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1214         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.104          -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.153          -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.743          -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           179.9964         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.0042         -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)            -0.01           -DE/DX =    0.0                 !
 ! D4    D(19,1,2,6)          -180.0022         -DE/DX =    0.0                 !
 ! D5    D(2,1,14,15)         -180.0057         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)           -0.0044         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.0008         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)         180.002          -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)             0.0041         -DE/DX =    0.0                 !
 ! D10   D(2,1,19,20)         -179.9956         -DE/DX =    0.0                 !
 ! D11   D(14,1,19,5)         -180.002          -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.0017         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)              0.0097         -DE/DX =    0.0                 !
 ! D14   D(1,2,3,7)            180.006          -DE/DX =    0.0                 !
 ! D15   D(6,2,3,4)            180.0019         -DE/DX =    0.0                 !
 ! D16   D(6,2,3,7)             -0.0018         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,5)             -0.0031         -DE/DX =    0.0                 !
 ! D18   D(2,3,4,9)            179.9985         -DE/DX =    0.0                 !
 ! D19   D(7,3,4,5)            180.0006         -DE/DX =    0.0                 !
 ! D20   D(7,3,4,9)              0.0022         -DE/DX =    0.0                 !
 ! D21   D(3,4,5,8)            180.0018         -DE/DX =    0.0                 !
 ! D22   D(3,4,5,19)            -0.0028         -DE/DX =    0.0                 !
 ! D23   D(9,4,5,8)              0.0003         -DE/DX =    0.0                 !
 ! D24   D(9,4,5,19)          -180.0044         -DE/DX =    0.0                 !
 ! D25   D(3,4,9,10)             0.0            -DE/DX =    0.0                 !
 ! D26   D(3,4,9,12)           179.9964         -DE/DX =    0.0                 !
 ! D27   D(5,4,9,10)           180.0016         -DE/DX =    0.0                 !
 ! D28   D(5,4,9,12)            -0.002          -DE/DX =    0.0                 !
 ! D29   D(4,5,19,1)             0.0022         -DE/DX =    0.0                 !
 ! D30   D(4,5,19,20)          180.0019         -DE/DX =    0.0                 !
 ! D31   D(8,5,19,1)          -180.0025         -DE/DX =    0.0                 !
 ! D32   D(8,5,19,20)           -0.0027         -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)           -0.0013         -DE/DX =    0.0                 !
 ! D34   D(4,9,10,13)          179.9936         -DE/DX =    0.0                 !
 ! D35   D(12,9,10,11)        -179.9976         -DE/DX =    0.0                 !
 ! D36   D(12,9,10,13)          -0.0027         -DE/DX =    0.0                 !
 ! D37   D(1,14,16,17)          -0.0004         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         179.9988         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -179.9991         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0001         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02337974 RMS(Int)=  0.04690518
 Iteration  2 RMS(Cart)=  0.01063543 RMS(Int)=  0.04413972
 Iteration  3 RMS(Cart)=  0.00478941 RMS(Int)=  0.04314333
 Iteration  4 RMS(Cart)=  0.00216747 RMS(Int)=  0.04274829
 Iteration  5 RMS(Cart)=  0.00098236 RMS(Int)=  0.04258111
 Iteration  6 RMS(Cart)=  0.00044550 RMS(Int)=  0.04250778
 Iteration  7 RMS(Cart)=  0.00020209 RMS(Int)=  0.04247502
 Iteration  8 RMS(Cart)=  0.00009168 RMS(Int)=  0.04246027
 Iteration  9 RMS(Cart)=  0.00004160 RMS(Int)=  0.04245360
 Iteration 10 RMS(Cart)=  0.00001887 RMS(Int)=  0.04245057
 Iteration 11 RMS(Cart)=  0.00000856 RMS(Int)=  0.04244920
 Iteration 12 RMS(Cart)=  0.00000388 RMS(Int)=  0.04244858
 Iteration 13 RMS(Cart)=  0.00000176 RMS(Int)=  0.04244830
 Iteration 14 RMS(Cart)=  0.00000080 RMS(Int)=  0.04244817
 Iteration  1 RMS(Cart)=  0.02351270 RMS(Int)=  0.03028985
 Iteration  2 RMS(Cart)=  0.02371592 RMS(Int)=  0.02822631
 Iteration  3 RMS(Cart)=  0.02153167 RMS(Int)=  0.03206337
 Iteration  4 RMS(Cart)=  0.01195714 RMS(Int)=  0.03594341
 Iteration  5 RMS(Cart)=  0.00658906 RMS(Int)=  0.03843893
 Iteration  6 RMS(Cart)=  0.00361377 RMS(Int)=  0.03989113
 Iteration  7 RMS(Cart)=  0.00197657 RMS(Int)=  0.04070711
 Iteration  8 RMS(Cart)=  0.00107944 RMS(Int)=  0.04115870
 Iteration  9 RMS(Cart)=  0.00058901 RMS(Int)=  0.04140683
 Iteration 10 RMS(Cart)=  0.00032125 RMS(Int)=  0.04154266
 Iteration 11 RMS(Cart)=  0.00017517 RMS(Int)=  0.04161686
 Iteration 12 RMS(Cart)=  0.00009550 RMS(Int)=  0.04165736
 Iteration 13 RMS(Cart)=  0.00005206 RMS(Int)=  0.04167945
 Iteration 14 RMS(Cart)=  0.00002838 RMS(Int)=  0.04169150
 Iteration 15 RMS(Cart)=  0.00001547 RMS(Int)=  0.04169807
 Iteration 16 RMS(Cart)=  0.00000843 RMS(Int)=  0.04170165
 Iteration 17 RMS(Cart)=  0.00000460 RMS(Int)=  0.04170360
 Iteration 18 RMS(Cart)=  0.00000251 RMS(Int)=  0.04170466
 Iteration 19 RMS(Cart)=  0.00000137 RMS(Int)=  0.04170524
 Iteration 20 RMS(Cart)=  0.00000074 RMS(Int)=  0.04170556
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:36:14 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.334443   -1.417894    0.157936
      2          6           0       -0.722985   -0.770341   -0.537052
      3          6           0       -0.812178    0.627439   -0.580858
      4          6           0        0.125106    1.453541    0.103237
      5          6           0        1.214019    0.801286    0.745372
      6          1           0       -1.478063   -1.372421   -1.059013
      7          1           0       -1.629582    1.092672   -1.147478
      8          1           0        1.991637    1.411249    1.225138
      9          6           0        0.137093    2.946702   -0.020079
     10          6           0       -0.936498    3.727634   -0.253149
     11          1           0       -1.925911    3.320903   -0.507596
     12          1           0        1.045104    3.439292    0.361596
     13          1           0       -0.864861    4.820144   -0.197276
     14          6           0        0.473184   -2.907257    0.230590
     15          1           0        1.349116   -3.255622    0.798694
     16          6           0       -0.350325   -3.816985   -0.318477
     17          1           0       -1.239310   -3.538044   -0.895957
     18          1           0       -0.163236   -4.891644   -0.209231
     19          6           0        1.305825   -0.598121    0.790193
     20          1           0        2.147424   -1.072534    1.313412
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421438   0.000000
     3  C    2.458443   1.401308   0.000000
     4  C    2.879575   2.464727   1.424406   0.000000
     5  C    2.458352   2.804748   2.427876   1.422500   0.000000
     6  H    2.183623   1.097764   2.161360   3.450658   3.902322
     7  H    3.444480   2.159943   1.098021   2.184822   3.428390
     8  H    3.448081   3.903053   3.425983   2.178162   1.098599
     9  C    4.372680   3.850117   2.567989   1.498292   2.519622
    10  C    5.316083   4.511981   3.119946   2.534860   3.766336
    11  H    5.292290   4.264526   2.915565   2.840216   4.216345
    12  H    4.913122   4.653463   3.499176   2.203713   2.671122
    13  H    6.362203   5.602598   4.210545   3.521982   4.621856
    14  C    1.497574   2.566418   3.847684   4.376521   3.816690
    15  H    2.194853   3.500635   4.653227   4.915087   4.059507
    16  C    2.539983   3.077123   4.476053   5.308702   4.990728
    17  H    2.842961   2.838236   4.199164   5.270289   5.248102
    18  H    3.528375   4.172040   5.569515   6.359414   5.934437
    19  C    1.419634   2.430496   2.804945   2.464817   1.403131
    20  H    2.177452   3.428525   3.903513   3.454758   2.169128
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.471329   0.000000
     8  H    5.000498   4.340971   0.000000
     9  C    4.726832   2.798142   2.710629   0.000000
    10  C    5.191654   2.867615   4.015588   1.347879   0.000000
    11  H    4.746780   2.337151   4.690024   2.152600   1.099596
    12  H    5.615789   3.864955   2.398872   1.101274   2.094708
    13  H    6.282235   3.921955   4.669412   2.131924   1.096281
    14  C    2.797528   4.724418   4.684476   5.868954   6.800219
    15  H    3.871752   5.618531   4.730156   6.372457   7.422687
    16  C    2.792145   5.140863   5.933124   6.787788   7.567638
    17  H    2.184837   4.653935   6.279615   6.686821   7.300341
    18  H    3.851730   6.232376   6.813762   7.846377   8.654006
    19  C    3.430618   3.902559   2.167275   3.819455   4.982844
    20  H    4.343097   5.000987   2.490229   4.687631   5.916613
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.097812   0.000000
    13  H    1.862753   2.422201   0.000000
    14  C    6.714950   6.373612   7.854054   0.000000
    15  H    7.462097   6.716052   8.432773   1.100617   0.000000
    16  C    7.312160   7.420463   8.653290   1.344339   2.109811
    17  H    6.904159   7.448705   8.395694   2.144676   3.106695
    18  H    8.404878   8.437441   9.737107   2.129851   2.445340
    19  C    5.242816   4.068460   5.919845   2.517649   2.657868
    20  H    6.261823   4.741059   6.788203   2.709574   2.380778
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096168   0.000000
    18  H    1.096280   1.860580   0.000000
    19  C    3.785904   4.238392   4.646647   0.000000
    20  H    4.053865   4.736034   4.716269   1.098688   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        1.438430    0.216741    0.012859
      2          6           0        0.712191   -1.002796   -0.063257
      3          6           0       -0.688755   -1.011108   -0.093963
      4          6           0       -1.440999    0.195301   -0.006564
      5          6           0       -0.708370    1.414539    0.008184
      6          1           0        1.255202   -1.955690   -0.110354
      7          1           0       -1.215177   -1.971118   -0.177093
      8          1           0       -1.258069    2.365723    0.007291
      9          6           0       -2.930779    0.239314   -0.159859
     10          6           0       -3.786855   -0.749576    0.165727
     11          1           0       -3.452542   -1.754129    0.462744
     12          1           0       -3.355222    1.244603   -0.308345
     13          1           0       -4.871133   -0.588871    0.147117
     14          6           0        2.934460    0.276333    0.045624
     15          1           0        3.348401    1.294849    0.096961
     16          6           0        3.779328   -0.768998    0.018600
     17          1           0        3.433641   -1.807988   -0.032226
     18          1           0        4.865398   -0.622411    0.046739
     19          6           0        0.694391    1.425505    0.038475
     20          1           0        1.231251    2.383502    0.072205
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2137046           0.6971055           0.5999009
 Leave Link  202 at Wed Apr  4 10:36:14 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.7227849057 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=      5 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 Wed Apr  4 10:36:14 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:36:14 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:36:14 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999999    0.000844    0.000069   -0.000702 Ang=   0.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:36:14 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.253335030654    
 DIIS: error= 1.93D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.253335030654     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
 Gap=     0.502 Goal=   None    Shift=    0.000
 GapD=    0.502 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=6.20D-03 MaxDP=1.15D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.303783806373     Delta-E=       -0.050448775720 Rises=F Damp=F
 DIIS: error= 1.94D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.303783806373     IErMin= 2 ErrMin= 1.94D-03
 ErrMax= 1.94D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 1.50D-02
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02
 Coeff-Com: -0.103D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.101D+00 0.110D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=7.48D-04 MaxDP=1.29D-02 DE=-5.04D-02 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.304533045536     Delta-E=       -0.000749239162 Rises=F Damp=F
 DIIS: error= 4.85D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.304533045536     IErMin= 3 ErrMin= 4.85D-04
 ErrMax= 4.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 2.13D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.85D-03
 Coeff-Com: -0.330D-01 0.313D+00 0.720D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.329D-01 0.312D+00 0.721D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.99D-04 MaxDP=4.25D-03 DE=-7.49D-04 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.304542233348     Delta-E=       -0.000009187812 Rises=F Damp=F
 DIIS: error= 4.16D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.304542233348     IErMin= 4 ErrMin= 4.16D-04
 ErrMax= 4.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 2.27D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.16D-03
 Coeff-Com: -0.550D-02 0.320D-01 0.470D+00 0.504D+00
 Coeff-En:   0.000D+00 0.000D+00 0.430D+00 0.570D+00
 Coeff:     -0.547D-02 0.319D-01 0.470D+00 0.504D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=9.68D-05 MaxDP=2.61D-03 DE=-9.19D-06 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.304566238998     Delta-E=       -0.000024005650 Rises=F Damp=F
 DIIS: error= 6.21D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.304566238998     IErMin= 5 ErrMin= 6.21D-05
 ErrMax= 6.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 1.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.960D-03 0.134D-02 0.162D+00 0.201D+00 0.637D+00
 Coeff:     -0.960D-03 0.134D-02 0.162D+00 0.201D+00 0.637D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=4.20D-04 DE=-2.40D-05 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.304566461517     Delta-E=       -0.000000222519 Rises=F Damp=F
 DIIS: error= 3.57D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.304566461517     IErMin= 6 ErrMin= 3.57D-05
 ErrMax= 3.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 2.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.756D-03-0.744D-02-0.108D-01 0.402D-02 0.420D+00 0.593D+00
 Coeff:      0.756D-03-0.744D-02-0.108D-01 0.402D-02 0.420D+00 0.593D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.52D-06 MaxDP=1.86D-04 DE=-2.23D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.304566628609     Delta-E=       -0.000000167091 Rises=F Damp=F
 DIIS: error= 7.74D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.304566628609     IErMin= 7 ErrMin= 7.74D-06
 ErrMax= 7.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-09 BMatP= 1.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-03-0.428D-02-0.127D-01-0.636D-02 0.209D+00 0.327D+00
 Coeff-Com:  0.487D+00
 Coeff:      0.471D-03-0.428D-02-0.127D-01-0.636D-02 0.209D+00 0.327D+00
 Coeff:      0.487D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.09D-06 MaxDP=3.89D-05 DE=-1.67D-07 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.304566637133     Delta-E=       -0.000000008524 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.304566637133     IErMin= 8 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 6.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03-0.139D-02-0.480D-02-0.313D-02 0.637D-01 0.100D+00
 Coeff-Com:  0.225D+00 0.620D+00
 Coeff:      0.158D-03-0.139D-02-0.480D-02-0.313D-02 0.637D-01 0.100D+00
 Coeff:      0.225D+00 0.620D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.37D-07 MaxDP=7.16D-06 DE=-8.52D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.304566637482     Delta-E=       -0.000000000349 Rises=F Damp=F
 DIIS: error= 4.38D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.304566637482     IErMin= 9 ErrMin= 4.38D-07
 ErrMax= 4.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 2.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-04-0.196D-03-0.806D-03-0.669D-03 0.724D-02 0.114D-01
 Coeff-Com:  0.489D-01 0.261D+00 0.674D+00
 Coeff:      0.233D-04-0.196D-03-0.806D-03-0.669D-03 0.724D-02 0.114D-01
 Coeff:      0.489D-01 0.261D+00 0.674D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.93D-06 DE=-3.49D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.304566637500     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -382.304566637500     IErMin=10 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 1.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.330D-05-0.245D-04-0.135D-03-0.154D-03 0.262D-03 0.457D-03
 Coeff-Com:  0.116D-01 0.964D-01 0.340D+00 0.552D+00
 Coeff:      0.330D-05-0.245D-04-0.135D-03-0.154D-03 0.262D-03 0.457D-03
 Coeff:      0.116D-01 0.964D-01 0.340D+00 0.552D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.48D-08 MaxDP=7.80D-07 DE=-1.81D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.304566637505     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 8.24D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -382.304566637505     IErMin=11 ErrMin= 8.24D-08
 ErrMax= 8.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-13 BMatP= 2.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-05 0.185D-04 0.606D-04 0.219D-04-0.113D-02-0.173D-02
 Coeff-Com: -0.135D-02 0.153D-01 0.875D-01 0.332D+00 0.569D+00
 Coeff:     -0.197D-05 0.185D-04 0.606D-04 0.219D-04-0.113D-02-0.173D-02
 Coeff:     -0.135D-02 0.153D-01 0.875D-01 0.332D+00 0.569D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=3.61D-07 DE=-4.32D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.304566637509     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.76D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -382.304566637509     IErMin=12 ErrMin= 1.76D-08
 ErrMax= 1.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-14 BMatP= 4.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-05 0.121D-04 0.440D-04 0.253D-04-0.624D-03-0.968D-03
 Coeff-Com: -0.192D-02-0.167D-02 0.110D-01 0.122D+00 0.282D+00 0.590D+00
 Coeff:     -0.134D-05 0.121D-04 0.440D-04 0.253D-04-0.624D-03-0.968D-03
 Coeff:     -0.192D-02-0.167D-02 0.110D-01 0.122D+00 0.282D+00 0.590D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.38D-09 MaxDP=1.06D-07 DE=-3.87D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.304566638     A.U. after   12 cycles
            NFock= 12  Conv=0.44D-08     -V/T= 2.0172
 KE= 3.758472043462D+02 PE=-1.776079832131D+03 EE= 5.722052762411D+02
 Leave Link  502 at Wed Apr  4 10:36:23 2018, MaxMem=    52428800 cpu:              34.0 elap:               8.5
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:36:23 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:36:23 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:36:24 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.85618154D-02 1.28174486D-02 1.77775604D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000304286   -0.000660887   -0.000166994
      2        6          -0.000817314   -0.000040226    0.000106740
      3        6          -0.004583047    0.002485288    0.004298537
      4        6           0.012426523   -0.005123117   -0.019266388
      5        6          -0.001227699    0.001524749    0.003856655
      6        1           0.000236243    0.000191338   -0.000296461
      7        1          -0.000088800    0.000469868    0.000044339
      8        1           0.000041838   -0.000061033    0.000319737
      9        6          -0.012199351    0.004958246    0.022992943
     10        6          -0.000106343   -0.003246625   -0.004873536
     11        1           0.002558482    0.000325006   -0.000349540
     12        1           0.003447309   -0.002114306   -0.006199902
     13        1           0.000262332    0.000253663   -0.001381913
     14        6           0.000085838   -0.000060899   -0.000106280
     15        1          -0.000102549    0.000051192   -0.000066288
     16        6          -0.000051765    0.000063529    0.000032954
     17        1           0.000094279   -0.000021472    0.000092953
     18        1          -0.000018058    0.000031716   -0.000016484
     19        6           0.000283296    0.000767280    0.001087355
     20        1           0.000063071    0.000206689   -0.000108425
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.022992943 RMS     0.004864760
 Leave Link  716 at Wed Apr  4 10:36:25 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006799231 RMS     0.001610618
 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 = .12171D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00237   0.01518   0.01636   0.01852   0.01934
     Eigenvalues ---    0.01944   0.01972   0.02013   0.02115   0.02439
     Eigenvalues ---    0.02602   0.02729   0.02862   0.03485   0.04061
     Eigenvalues ---    0.04428   0.13203   0.15037   0.15648   0.15784
     Eigenvalues ---    0.15946   0.16000   0.16001   0.16031   0.16079
     Eigenvalues ---    0.16254   0.18407   0.21701   0.21979   0.22625
     Eigenvalues ---    0.23157   0.23949   0.24900   0.32370   0.33197
     Eigenvalues ---    0.33640   0.33834   0.33905   0.33955   0.34103
     Eigenvalues ---    0.34112   0.34148   0.34231   0.34326   0.35948
     Eigenvalues ---    0.38524   0.40568   0.41335   0.43385   0.45642
     Eigenvalues ---    0.46940   0.56462   0.613551000.000001000.00000
     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=-3.76631665D-03 EMin= 2.37126348D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05351294 RMS(Int)=  0.00609316
 Iteration  2 RMS(Cart)=  0.00944062 RMS(Int)=  0.00077145
 Iteration  3 RMS(Cart)=  0.00010987 RMS(Int)=  0.00076599
 Iteration  4 RMS(Cart)=  0.00000010 RMS(Int)=  0.00076599
 Iteration  1 RMS(Cart)=  0.00010754 RMS(Int)=  0.00006863
 Iteration  2 RMS(Cart)=  0.00005910 RMS(Int)=  0.00007665
 Iteration  3 RMS(Cart)=  0.00003248 RMS(Int)=  0.00008666
 Iteration  4 RMS(Cart)=  0.00001785 RMS(Int)=  0.00009331
 Iteration  5 RMS(Cart)=  0.00000981 RMS(Int)=  0.00009724
 Iteration  6 RMS(Cart)=  0.00000539 RMS(Int)=  0.00009947
 Iteration  7 RMS(Cart)=  0.00000296 RMS(Int)=  0.00010072
 Iteration  8 RMS(Cart)=  0.00000163 RMS(Int)=  0.00010141
 Iteration  9 RMS(Cart)=  0.00000090 RMS(Int)=  0.00010179
 ITry= 1 IFail=0 DXMaxC= 3.25D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68613   0.00109   0.00000   0.00087   0.00067   2.68680
    R2        2.83001  -0.00007   0.00000  -0.00019  -0.00019   2.82981
    R3        2.68272   0.00165   0.00000   0.00502   0.00483   2.68755
    R4        2.64809  -0.00011   0.00000   0.00062   0.00060   2.64869
    R5        2.07447  -0.00013   0.00000  -0.00020  -0.00020   2.07427
    R6        2.69174  -0.00134   0.00000  -0.00500  -0.00480   2.68693
    R7        2.07496   0.00024   0.00000  -0.00012  -0.00012   2.07484
    R8        2.68814  -0.00057   0.00000  -0.00125  -0.00105   2.68708
    R9        2.83136  -0.00071   0.00000   0.00047   0.00047   2.83183
   R10        2.07605   0.00014   0.00000   0.00023   0.00023   2.07628
   R11        2.65153  -0.00044   0.00000  -0.00264  -0.00263   2.64890
   R12        2.54712  -0.00257   0.00000  -0.00539  -0.00539   2.54173
   R13        2.08111  -0.00025   0.00000  -0.00168  -0.00168   2.07943
   R14        2.07793  -0.00234   0.00000  -0.00695  -0.00695   2.07099
   R15        2.07167   0.00020   0.00000   0.00010   0.00010   2.07177
   R16        2.07987  -0.00013   0.00000  -0.00045  -0.00045   2.07941
   R17        2.54043  -0.00011   0.00000  -0.00013  -0.00013   2.54030
   R18        2.07146  -0.00013   0.00000  -0.00033  -0.00033   2.07112
   R19        2.07167  -0.00004   0.00000  -0.00009  -0.00009   2.07158
   R20        2.07622  -0.00009   0.00000  -0.00021  -0.00021   2.07601
    A1        2.14802  -0.00029   0.00000  -0.00092  -0.00080   2.14723
    A2        2.05297   0.00047   0.00000   0.00365   0.00341   2.05638
    A3        2.08207  -0.00018   0.00000  -0.00270  -0.00258   2.07949
    A4        2.11420  -0.00041   0.00000  -0.00153  -0.00158   2.11261
    A5        2.08783   0.00036   0.00000   0.00236   0.00239   2.09022
    A6        2.08109   0.00005   0.00000  -0.00083  -0.00081   2.08029
    A7        2.11953  -0.00118   0.00000  -0.00581  -0.00548   2.11405
    A8        2.07847   0.00100   0.00000   0.00437   0.00416   2.08263
    A9        2.08513   0.00017   0.00000   0.00158   0.00137   2.08650
   A10        2.04269   0.00299   0.00000   0.01466   0.01350   2.05619
   A11        2.14565  -0.00304   0.00000  -0.00429  -0.00644   2.13921
   A12        2.08058   0.00069   0.00000   0.00719   0.00510   2.08568
   A13        2.07646   0.00094   0.00000   0.00408   0.00389   2.08035
   A14        2.11977  -0.00153   0.00000  -0.00781  -0.00742   2.11235
   A15        2.08689   0.00059   0.00000   0.00371   0.00351   2.09040
   A16        2.19599  -0.00035   0.00000   0.00834   0.00488   2.20087
   A17        2.00847  -0.00166   0.00000  -0.00436  -0.00794   2.00053
   A18        2.04598   0.00370   0.00000   0.03283   0.02950   2.07548
   A19        2.14409  -0.00092   0.00000  -0.00711  -0.00713   2.13695
   A20        2.11358   0.00055   0.00000   0.00584   0.00582   2.11940
   A21        2.02552   0.00037   0.00000   0.00127   0.00125   2.02677
   A22        1.99715   0.00001   0.00000   0.00004   0.00004   1.99719
   A23        2.20985  -0.00004   0.00000  -0.00081  -0.00081   2.20904
   A24        2.07619   0.00003   0.00000   0.00077   0.00077   2.07695
   A25        2.14095  -0.00003   0.00000  -0.00055  -0.00055   2.14040
   A26        2.11545   0.00003   0.00000   0.00058   0.00058   2.11603
   A27        2.02679  -0.00000   0.00000  -0.00004  -0.00004   2.02675
   A28        2.11405  -0.00022   0.00000  -0.00010  -0.00011   2.11394
   A29        2.07932   0.00031   0.00000  -0.00004  -0.00004   2.07928
   A30        2.08977  -0.00009   0.00000   0.00017   0.00018   2.08994
    D1       -3.13957  -0.00005   0.00000   0.00074   0.00077  -3.13880
    D2       -0.01016   0.00013   0.00000   0.00061   0.00055  -0.00961
    D3       -0.01443   0.00030   0.00000   0.00295   0.00296  -0.01147
    D4        3.11499   0.00048   0.00000   0.00282   0.00274   3.11773
    D5        3.13322   0.00015   0.00000  -0.00238  -0.00240   3.13082
    D6       -0.00836   0.00011   0.00000  -0.00168  -0.00170  -0.01006
    D7        0.00833  -0.00022   0.00000  -0.00469  -0.00467   0.00366
    D8       -3.13325  -0.00025   0.00000  -0.00399  -0.00397  -3.13722
    D9        0.01490  -0.00048   0.00000  -0.00877  -0.00871   0.00618
   D10       -3.11566  -0.00054   0.00000  -0.01204  -0.01204  -3.12770
   D11        3.14069  -0.00015   0.00000  -0.00663  -0.00660   3.13409
   D12        0.01013  -0.00021   0.00000  -0.00990  -0.00992   0.00021
   D13       -0.03608   0.00091   0.00000   0.02423   0.02411  -0.01198
   D14        3.11642   0.00074   0.00000   0.00959   0.00940   3.12582
   D15        3.11764   0.00074   0.00000   0.02434   0.02430  -3.14124
   D16       -0.01305   0.00056   0.00000   0.00970   0.00960  -0.00345
   D17        0.08307  -0.00169   0.00000  -0.04304  -0.04336   0.03971
   D18        3.04227   0.00248   0.00000   0.06909   0.06905   3.11132
   D19       -3.06947  -0.00151   0.00000  -0.02833  -0.02861  -3.09807
   D20       -0.11027   0.00266   0.00000   0.08381   0.08380  -0.02647
   D21        3.07128   0.00151   0.00000   0.03893   0.03937   3.11066
   D22       -0.08261   0.00153   0.00000   0.03729   0.03765  -0.04496
   D23        0.10499  -0.00208   0.00000  -0.06755  -0.06816   0.03683
   D24       -3.04890  -0.00206   0.00000  -0.06919  -0.06989  -3.11879
   D25        0.52360  -0.00680   0.00000   0.00000   0.00001   0.52360
   D26       -2.89931   0.00088   0.00000   0.15967   0.15881  -2.74050
   D27       -2.80416  -0.00233   0.00000   0.11516   0.11505  -2.68911
   D28        0.05612   0.00535   0.00000   0.27483   0.27385   0.32997
   D29        0.03518  -0.00056   0.00000  -0.01253  -0.01255   0.02263
   D30       -3.11751  -0.00050   0.00000  -0.00924  -0.00921  -3.12672
   D31       -3.11878  -0.00055   0.00000  -0.01418  -0.01429  -3.13307
   D32        0.01171  -0.00048   0.00000  -0.01089  -0.01094   0.00077
   D33       -0.14342   0.00269   0.00000   0.07762   0.07868  -0.06474
   D34        2.99814   0.00477   0.00000   0.09067   0.09173   3.08987
   D35       -2.99832  -0.00435   0.00000  -0.07970  -0.08076  -3.07908
   D36        0.14324  -0.00227   0.00000  -0.06665  -0.06771   0.07553
   D37       -0.00000  -0.00000   0.00000   0.00178   0.00178   0.00178
   D38        3.14158   0.00002   0.00000  -0.00073  -0.00073   3.14086
   D39       -3.14159  -0.00004   0.00000   0.00251   0.00251  -3.13907
   D40        0.00000  -0.00002   0.00000   0.00001   0.00001   0.00001
         Item               Value     Threshold  Converged?
 Maximum Force            0.006028     0.000450     NO 
 RMS     Force            0.001217     0.000300     NO 
 Maximum Displacement     0.325448     0.001800     NO 
 RMS     Displacement     0.061885     0.001200     NO 
 Predicted change in Energy=-2.221602D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:36:25 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.332687   -1.412256    0.156648
      2          6           0       -0.705338   -0.765470   -0.568380
      3          6           0       -0.783528    0.632766   -0.626537
      4          6           0        0.163377    1.450588    0.048916
      5          6           0        1.221495    0.804085    0.744861
      6          1           0       -1.453038   -1.366147   -1.102221
      7          1           0       -1.588356    1.102677   -1.207004
      8          1           0        1.982514    1.414677    1.250048
      9          6           0        0.132911    2.947128   -0.022277
     10          6           0       -0.962649    3.710756   -0.182646
     11          1           0       -1.959650    3.283133   -0.338104
     12          1           0        1.095819    3.435862    0.189376
     13          1           0       -0.902466    4.805421   -0.176519
     14          6           0        0.460596   -2.901612    0.245419
     15          1           0        1.322378   -3.250092    0.834255
     16          6           0       -0.357363   -3.810419   -0.313221
     17          1           0       -1.230846   -3.529947   -0.912853
     18          1           0       -0.180159   -4.885415   -0.191929
     19          6           0        1.296337   -0.594211    0.808424
     20          1           0        2.115278   -1.071524    1.363745
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421792   0.000000
     3  C    2.457932   1.401627   0.000000
     4  C    2.869869   2.458990   1.421864   0.000000
     5  C    2.459297   2.810834   2.435200   1.421942   0.000000
     6  H    2.185335   1.097659   2.161058   3.445564   3.908292
     7  H    3.445989   2.162761   1.097956   2.183334   3.434268
     8  H    3.450943   3.909510   3.432775   2.180199   1.098721
     9  C    4.367625   3.845032   2.561496   1.498542   2.523123
    10  C    5.295117   4.500177   3.114987   2.535727   3.752264
    11  H    5.248454   4.244704   2.913916   2.831122   4.175905
    12  H    4.907921   4.633525   3.472033   2.197838   2.692695
    13  H    6.347922   5.588134   4.198537   3.527286   4.622861
    14  C    1.497472   2.566082   3.847074   4.366761   3.815836
    15  H    2.194603   3.500338   4.652455   4.904736   4.056418
    16  C    2.539318   3.075371   4.474559   5.299105   4.990589
    17  H    2.841317   2.834988   4.196457   5.260664   5.248412
    18  H    3.528080   4.170309   5.568057   6.349878   5.934022
    19  C    1.422192   2.435492   2.808989   2.457977   1.401739
    20  H    2.179636   3.432586   3.907544   3.449600   2.167897
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.474749   0.000000
     8  H    5.006912   4.345752   0.000000
     9  C    4.720790   2.787174   2.718133   0.000000
    10  C    5.182764   2.871044   3.999822   1.345027   0.000000
    11  H    4.738812   2.376392   4.642630   2.142769   1.095920
    12  H    5.587861   3.820789   2.448763   1.100387   2.109801
    13  H    6.264847   3.904185   4.674971   2.132850   1.096336
    14  C    2.799247   4.726739   4.685709   5.864026   6.777335
    15  H    3.873257   5.620116   4.729560   6.368204   7.396542
    16  C    2.792399   5.143219   5.934684   6.781553   7.546621
    17  H    2.183405   4.655700   6.281173   6.678732   7.282370
    18  H    3.851506   6.234632   6.815249   7.840633   8.631716
    19  C    3.435915   3.906767   2.168295   3.818993   4.961650
    20  H    4.347490   5.005277   2.492339   4.690459   5.893654
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.104425   0.000000
    13  H    1.860405   2.450044   0.000000
    14  C    6.667021   6.369477   7.838006   0.000000
    15  H    7.404672   6.720803   8.418010   1.100379   0.000000
    16  C    7.272306   7.407627   8.634149   1.344271   2.110023
    17  H    6.876013   7.426357   8.374269   2.144149   3.106390
    18  H    8.361408   8.427169   9.717729   2.130097   2.446415
    19  C    5.191317   4.082269   5.912772   2.517844   2.656135
    20  H    6.201965   4.768120   6.783633   2.708846   2.378069
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095991   0.000000
    18  H    1.096234   1.860368   0.000000
    19  C    3.786398   4.238867   4.647061   0.000000
    20  H    4.053112   4.735324   4.715391   1.098578   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        1.433297    0.216162    0.015338
      2          6           0        0.710796   -1.003707   -0.091454
      3          6           0       -0.689926   -1.012201   -0.141110
      4          6           0       -1.435181    0.196723   -0.071868
      5          6           0       -0.711812    1.418828   -0.000345
      6          1           0        1.254277   -1.955707   -0.147836
      7          1           0       -1.218764   -1.969442   -0.238717
      8          1           0       -1.264496    2.368100    0.024341
      9          6           0       -2.930789    0.228539   -0.160033
     10          6           0       -3.769293   -0.742609    0.243550
     11          1           0       -3.412587   -1.702172    0.634753
     12          1           0       -3.350358    1.191722   -0.487281
     13          1           0       -4.857133   -0.618869    0.186593
     14          6           0        2.928588    0.277172    0.068301
     15          1           0        3.340277    1.295089    0.140349
     16          6           0        3.774422   -0.767127    0.035564
     17          1           0        3.429686   -1.804900   -0.037785
     18          1           0        4.860003   -0.621065    0.079240
     19          6           0        0.688783    1.427237    0.055669
     20          1           0        1.225777    2.383140    0.124674
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1837487           0.6993627           0.6025323
 Leave Link  202 at Wed Apr  4 10:36:25 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.9444442922 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=      5 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 Wed Apr  4 10:36:25 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:36:25 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:36:25 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000    0.000869   -0.000093   -0.000451 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.204285732854    
 Leave Link  401 at Wed Apr  4 10:36:25 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.299176301437    
 DIIS: error= 5.70D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299176301437     IErMin= 1 ErrMin= 5.70D-03
 ErrMax= 5.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 2.16D-03
 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.70D-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=2.33D-03 MaxDP=3.74D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306684619504     Delta-E=       -0.007508318067 Rises=F Damp=F
 DIIS: error= 7.39D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306684619504     IErMin= 2 ErrMin= 7.39D-04
 ErrMax= 7.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-05 BMatP= 2.16D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.39D-03
 Coeff-Com: -0.112D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.111D+00 0.111D+01
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.25D-04 MaxDP=5.31D-03 DE=-7.51D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306794174703     Delta-E=       -0.000109555199 Rises=F Damp=F
 DIIS: error= 3.82D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306794174703     IErMin= 3 ErrMin= 3.82D-04
 ErrMax= 3.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 3.25D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03
 Coeff-Com: -0.607D-01 0.572D+00 0.489D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.605D-01 0.570D+00 0.491D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=9.52D-05 MaxDP=2.81D-03 DE=-1.10D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306806615906     Delta-E=       -0.000012441203 Rises=F Damp=F
 DIIS: error= 1.72D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306806615906     IErMin= 4 ErrMin= 1.72D-04
 ErrMax= 1.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.16D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03
 Coeff-Com: -0.609D-02 0.411D-01 0.291D+00 0.674D+00
 Coeff-En:   0.000D+00 0.000D+00 0.165D+00 0.835D+00
 Coeff:     -0.608D-02 0.410D-01 0.291D+00 0.674D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.22D-05 MaxDP=9.16D-04 DE=-1.24D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.306809085744     Delta-E=       -0.000002469838 Rises=F Damp=F
 DIIS: error= 5.46D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306809085744     IErMin= 5 ErrMin= 5.46D-05
 ErrMax= 5.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-03-0.592D-02 0.124D+00 0.341D+00 0.541D+00
 Coeff:     -0.233D-03-0.592D-02 0.124D+00 0.341D+00 0.541D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=8.78D-06 MaxDP=1.58D-04 DE=-2.47D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.306803554850     Delta-E=        0.000005530895 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306803554850     IErMin= 1 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-09 BMatP= 9.95D-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=8.78D-06 MaxDP=1.58D-04 DE= 5.53D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306803534960     Delta-E=        0.000000019890 Rises=F Damp=F
 DIIS: error= 3.42D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306803554850     IErMin= 1 ErrMin= 2.10D-05
 ErrMax= 3.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 9.95D-09
 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=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.57D-06 MaxDP=6.35D-05 DE= 1.99D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306803568601     Delta-E=       -0.000000033641 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306803568601     IErMin= 3 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 9.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.285D+00 0.189D+00 0.526D+00
 Coeff:      0.285D+00 0.189D+00 0.526D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=4.12D-07 MaxDP=9.20D-06 DE=-3.36D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306803568825     Delta-E=       -0.000000000224 Rises=F Damp=F
 DIIS: error= 8.85D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306803568825     IErMin= 4 ErrMin= 8.85D-07
 ErrMax= 8.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 2.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-01 0.164D-01 0.309D+00 0.658D+00
 Coeff:      0.172D-01 0.164D-01 0.309D+00 0.658D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=4.10D-06 DE=-2.24D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306803568870     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.97D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306803568870     IErMin= 5 ErrMin= 1.97D-07
 ErrMax= 1.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-12 BMatP= 4.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-01-0.566D-02 0.107D+00 0.308D+00 0.602D+00
 Coeff:     -0.115D-01-0.566D-02 0.107D+00 0.308D+00 0.602D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=4.85D-08 MaxDP=9.60D-07 DE=-4.47D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306803568874     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 8.55D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306803568874     IErMin= 6 ErrMin= 8.55D-08
 ErrMax= 8.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-13 BMatP= 2.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.911D-02-0.562D-02 0.176D-01 0.856D-01 0.332D+00 0.579D+00
 Coeff:     -0.911D-02-0.562D-02 0.176D-01 0.856D-01 0.332D+00 0.579D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=3.11D-07 DE=-4.09D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.306803568878     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.60D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.306803568878     IErMin= 7 ErrMin= 1.60D-08
 ErrMax= 1.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-14 BMatP= 3.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-02-0.207D-02-0.815D-03 0.150D-01 0.106D+00 0.251D+00
 Coeff-Com:  0.634D+00
 Coeff:     -0.314D-02-0.207D-02-0.815D-03 0.150D-01 0.106D+00 0.251D+00
 Coeff:      0.634D+00
 Gap=     0.194 Goal=   None    Shift=    0.000
 RMSDP=3.62D-09 MaxDP=6.63D-08 DE=-4.09D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306803569     A.U. after   12 cycles
            NFock= 12  Conv=0.36D-08     -V/T= 2.0172
 KE= 3.758488723376D+02 PE=-1.776520517918D+03 EE= 5.724203977193D+02
 Leave Link  502 at Wed Apr  4 10:36:32 2018, MaxMem=    52428800 cpu:              25.4 elap:               6.4
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:36:32 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:36:32 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:36:34 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.44127309D-02 1.41033468D-02 1.77080080D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000620283    0.000220902   -0.000005043
      2        6           0.000148785   -0.000456842    0.000011490
      3        6          -0.002003807    0.001167935    0.002513822
      4        6           0.004185034   -0.002116132   -0.007184722
      5        6          -0.001205497    0.001672816    0.000749778
      6        1           0.000049812   -0.000159856    0.000170237
      7        1          -0.000039127    0.000504784    0.000134190
      8        1          -0.000017227   -0.000060634   -0.000125761
      9        6          -0.003132436    0.002559377    0.008970549
     10        6           0.001565602   -0.001658164   -0.003425760
     11        1          -0.000341123   -0.000582178   -0.000148973
     12        1           0.000604977    0.000274909   -0.001388691
     13        1           0.000259397    0.000024548   -0.000061254
     14        6          -0.000193756   -0.000110590   -0.000132779
     15        1          -0.000044374   -0.000064034    0.000091405
     16        6           0.000140519   -0.000040618   -0.000058732
     17        1          -0.000066357   -0.000021939    0.000100010
     18        1           0.000001716    0.000013142    0.000020890
     19        6          -0.000533655   -0.001131452   -0.000224838
     20        1           0.000001233   -0.000035974   -0.000005816
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008970549 RMS     0.001868907
 Leave Link  716 at Wed Apr  4 10:36:34 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.003441293 RMS     0.000735392
 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 = .50144D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -2.24D-03 DEPred=-2.22D-03 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 4.12D-01 DXNew= 3.1675D+00 1.2373D+00
 Trust test= 1.01D+00 RLast= 4.12D-01 DXMaxT set to 1.88D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.01529   0.01634   0.01832   0.01914
     Eigenvalues ---    0.01944   0.01968   0.02007   0.02115   0.02373
     Eigenvalues ---    0.02599   0.02726   0.02862   0.03481   0.04062
     Eigenvalues ---    0.04404   0.13343   0.15237   0.15652   0.15773
     Eigenvalues ---    0.15947   0.16000   0.16001   0.16035   0.16089
     Eigenvalues ---    0.16266   0.18559   0.21696   0.21979   0.22705
     Eigenvalues ---    0.23050   0.23992   0.24917   0.32399   0.33230
     Eigenvalues ---    0.33640   0.33835   0.33921   0.33956   0.34103
     Eigenvalues ---    0.34114   0.34153   0.34225   0.34350   0.36005
     Eigenvalues ---    0.38578   0.40516   0.41301   0.43396   0.45753
     Eigenvalues ---    0.47062   0.56463   0.611281000.000001000.00000
     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=-1.03152754D-04 EMin= 2.37125465D-03
 Quartic linear search produced a step of  0.24291.
 Iteration  1 RMS(Cart)=  0.02062214 RMS(Int)=  0.00038715
 Iteration  2 RMS(Cart)=  0.00046586 RMS(Int)=  0.00024134
 Iteration  3 RMS(Cart)=  0.00000022 RMS(Int)=  0.00024134
 Iteration  1 RMS(Cart)=  0.00003218 RMS(Int)=  0.00002034
 Iteration  2 RMS(Cart)=  0.00001770 RMS(Int)=  0.00002272
 Iteration  3 RMS(Cart)=  0.00000974 RMS(Int)=  0.00002568
 Iteration  4 RMS(Cart)=  0.00000536 RMS(Int)=  0.00002766
 Iteration  5 RMS(Cart)=  0.00000295 RMS(Int)=  0.00002883
 Iteration  6 RMS(Cart)=  0.00000162 RMS(Int)=  0.00002949
 Iteration  7 RMS(Cart)=  0.00000089 RMS(Int)=  0.00002986
 ITry= 1 IFail=0 DXMaxC= 9.51D-02 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68680   0.00002   0.00016   0.00019   0.00030   2.68709
    R2        2.82981   0.00021  -0.00005   0.00091   0.00087   2.83068
    R3        2.68755  -0.00038   0.00117  -0.00258  -0.00147   2.68609
    R4        2.64869   0.00072   0.00015   0.00137   0.00152   2.65021
    R5        2.07427  -0.00003  -0.00005  -0.00011  -0.00016   2.07411
    R6        2.68693  -0.00066  -0.00117  -0.00037  -0.00148   2.68545
    R7        2.07484   0.00017  -0.00003   0.00011   0.00008   2.07492
    R8        2.68708  -0.00099  -0.00026  -0.00284  -0.00304   2.68404
    R9        2.83183   0.00045   0.00011   0.00354   0.00365   2.83549
   R10        2.07628  -0.00010   0.00006  -0.00047  -0.00041   2.07587
   R11        2.64890   0.00107  -0.00064   0.00350   0.00286   2.65176
   R12        2.54173  -0.00203  -0.00131  -0.00319  -0.00450   2.53723
   R13        2.07943   0.00038  -0.00041   0.00113   0.00073   2.08016
   R14        2.07099   0.00056  -0.00169   0.00260   0.00092   2.07190
   R15        2.07177   0.00004   0.00003   0.00012   0.00015   2.07192
   R16        2.07941   0.00003  -0.00011   0.00020   0.00009   2.07951
   R17        2.54030  -0.00004  -0.00003  -0.00010  -0.00013   2.54018
   R18        2.07112  -0.00001  -0.00008   0.00003  -0.00005   2.07107
   R19        2.07158  -0.00001  -0.00002  -0.00002  -0.00005   2.07154
   R20        2.07601   0.00001  -0.00005   0.00014   0.00009   2.07610
    A1        2.14723  -0.00004  -0.00019  -0.00015  -0.00032   2.14691
    A2        2.05638  -0.00010   0.00083  -0.00064   0.00010   2.05649
    A3        2.07949   0.00015  -0.00063   0.00088   0.00029   2.07978
    A4        2.11261  -0.00004  -0.00038   0.00026  -0.00015   2.11247
    A5        2.09022  -0.00019   0.00058  -0.00215  -0.00157   2.08865
    A6        2.08029   0.00024  -0.00020   0.00194   0.00175   2.08204
    A7        2.11405  -0.00021  -0.00133  -0.00010  -0.00133   2.11272
    A8        2.08263   0.00060   0.00101   0.00296   0.00391   2.08654
    A9        2.08650  -0.00039   0.00033  -0.00286  -0.00258   2.08391
   A10        2.05619   0.00063   0.00328   0.00027   0.00316   2.05935
   A11        2.13921  -0.00137  -0.00156  -0.00386  -0.00609   2.13312
   A12        2.08568   0.00084   0.00124   0.00378   0.00436   2.09005
   A13        2.08035   0.00018   0.00095   0.00042   0.00130   2.08165
   A14        2.11235  -0.00035  -0.00180  -0.00016  -0.00186   2.11050
   A15        2.09040   0.00017   0.00085  -0.00016   0.00062   2.09102
   A16        2.20087  -0.00208   0.00119  -0.01106  -0.01098   2.18989
   A17        2.00053   0.00119  -0.00193   0.01047   0.00741   2.00794
   A18        2.07548   0.00115   0.00717   0.00120   0.00729   2.08277
   A19        2.13695  -0.00038  -0.00173  -0.00190  -0.00364   2.13331
   A20        2.11940  -0.00007   0.00141  -0.00063   0.00077   2.12017
   A21        2.02677   0.00044   0.00030   0.00262   0.00291   2.02968
   A22        1.99719  -0.00003   0.00001  -0.00013  -0.00012   1.99707
   A23        2.20904   0.00018  -0.00020   0.00117   0.00098   2.21002
   A24        2.07695  -0.00015   0.00019  -0.00104  -0.00086   2.07609
   A25        2.14040   0.00004  -0.00013   0.00045   0.00031   2.14072
   A26        2.11603  -0.00004   0.00014  -0.00038  -0.00024   2.11579
   A27        2.02675  -0.00000  -0.00001  -0.00006  -0.00007   2.02668
   A28        2.11394   0.00010  -0.00003   0.00062   0.00058   2.11452
   A29        2.07928  -0.00008  -0.00001  -0.00061  -0.00061   2.07867
   A30        2.08994  -0.00002   0.00004   0.00000   0.00005   2.08999
    D1       -3.13880  -0.00008   0.00019  -0.00410  -0.00389   3.14049
    D2       -0.00961   0.00010   0.00013   0.00042   0.00052  -0.00908
    D3       -0.01147   0.00017   0.00072   0.00364   0.00437  -0.00710
    D4        3.11773   0.00035   0.00067   0.00815   0.00878   3.12651
    D5        3.13082   0.00014  -0.00058   0.00447   0.00388   3.13470
    D6       -0.01006   0.00008  -0.00041   0.00125   0.00083  -0.00923
    D7        0.00366  -0.00011  -0.00113  -0.00335  -0.00448  -0.00082
    D8       -3.13722  -0.00017  -0.00096  -0.00657  -0.00753   3.13844
    D9        0.00618  -0.00016  -0.00212  -0.00110  -0.00320   0.00298
   D10       -3.12770  -0.00025  -0.00292  -0.00318  -0.00611  -3.13381
   D11        3.13409   0.00007  -0.00160   0.00632   0.00473   3.13882
   D12        0.00021  -0.00001  -0.00241   0.00424   0.00182   0.00202
   D13       -0.01198   0.00031   0.00586  -0.00074   0.00507  -0.00691
   D14        3.12582   0.00029   0.00228   0.00189   0.00409   3.12991
   D15       -3.14124   0.00013   0.00590  -0.00519   0.00069  -3.14055
   D16       -0.00345   0.00011   0.00233  -0.00257  -0.00029  -0.00373
   D17        0.03971  -0.00074  -0.01053  -0.00461  -0.01524   0.02448
   D18        3.11132   0.00086   0.01677  -0.00125   0.01544   3.12676
   D19       -3.09807  -0.00072  -0.00695  -0.00725  -0.01427  -3.11235
   D20       -0.02647   0.00088   0.02036  -0.00389   0.01640  -0.01006
   D21        3.11066   0.00056   0.00956  -0.00087   0.00885   3.11951
   D22       -0.04496   0.00075   0.00914   0.00714   0.01641  -0.02856
   D23        0.03683  -0.00090  -0.01656  -0.00381  -0.02061   0.01622
   D24       -3.11879  -0.00071  -0.01698   0.00421  -0.01305  -3.13184
   D25        0.52360  -0.00344   0.00000   0.00000  -0.00000   0.52360
   D26       -2.74050  -0.00085   0.03858   0.00615   0.04451  -2.69599
   D27       -2.68911  -0.00182   0.02795   0.00327   0.03114  -2.65797
   D28        0.32997   0.00077   0.06652   0.00941   0.07565   0.40562
   D29        0.02263  -0.00031  -0.00305  -0.00436  -0.00743   0.01520
   D30       -3.12672  -0.00023  -0.00224  -0.00228  -0.00450  -3.13122
   D31       -3.13307  -0.00013  -0.00347   0.00370   0.00017  -3.13289
   D32        0.00077  -0.00004  -0.00266   0.00579   0.00310   0.00387
   D33       -0.06474   0.00126   0.01911   0.00668   0.02606  -0.03868
   D34        3.08987   0.00143   0.02228  -0.00152   0.02104   3.11090
   D35       -3.07908  -0.00142  -0.01962  -0.00024  -0.02013  -3.09920
   D36        0.07553  -0.00125  -0.01645  -0.00843  -0.02515   0.05038
   D37        0.00178  -0.00007   0.00043  -0.00206  -0.00163   0.00015
   D38        3.14086   0.00005  -0.00018   0.00250   0.00233  -3.14000
   D39       -3.13907  -0.00014   0.00061  -0.00541  -0.00480   3.13931
   D40        0.00001  -0.00002   0.00000  -0.00085  -0.00085  -0.00084
         Item               Value     Threshold  Converged?
 Maximum Force            0.002140     0.000450     NO 
 RMS     Force            0.000501     0.000300     NO 
 Maximum Displacement     0.095119     0.001800     NO 
 RMS     Displacement     0.020754     0.001200     NO 
 Predicted change in Energy=-1.380769D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:36:34 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.336194   -1.409265    0.152144
      2          6           0       -0.696329   -0.759414   -0.578285
      3          6           0       -0.769683    0.639852   -0.637269
      4          6           0        0.180534    1.452751    0.037823
      5          6           0        1.225408    0.805574    0.749683
      6          1           0       -1.444914   -1.359347   -1.111545
      7          1           0       -1.570928    1.116124   -1.217590
      8          1           0        1.983424    1.413842    1.261671
      9          6           0        0.137938    2.951395   -0.022793
     10          6           0       -0.971120    3.694087   -0.168032
     11          1           0       -1.963523    3.244893   -0.292385
     12          1           0        1.104836    3.452010    0.139041
     13          1           0       -0.929505    4.789682   -0.175771
     14          6           0        0.455786   -2.899471    0.245853
     15          1           0        1.311690   -3.250681    0.841690
     16          6           0       -0.364064   -3.806464   -0.312797
     17          1           0       -1.234792   -3.524465   -0.915660
     18          1           0       -0.193278   -4.881730   -0.185089
     19          6           0        1.295625   -0.594512    0.812520
     20          1           0        2.106701   -1.074860    1.376788
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421948   0.000000
     3  C    2.458663   1.402429   0.000000
     4  C    2.868526   2.458080   1.421080   0.000000
     5  C    2.460339   2.811718   2.435465   1.420332   0.000000
     6  H    2.184433   1.097573   2.162793   3.445436   3.909178
     7  H    3.448315   2.165936   1.097998   2.181055   3.433089
     8  H    3.451717   3.910186   3.432875   2.179387   1.098503
     9  C    4.368669   3.843785   2.558239   1.500474   2.526630
    10  C    5.277859   4.480792   3.096629   2.528294   3.743053
    11  H    5.210326   4.209751   2.886250   2.813857   4.147947
    12  H    4.921684   4.636253   3.467666   2.204906   2.718647
    13  H    6.335336   5.568560   4.178470   3.523197   4.623120
    14  C    1.497930   2.566401   3.848180   4.365877   3.817528
    15  H    2.194967   3.500697   4.653567   4.903876   4.058216
    16  C    2.540294   3.076588   4.476554   5.298950   4.992613
    17  H    2.842934   2.837123   4.199448   5.261650   5.251208
    18  H    3.528750   4.171469   5.569971   6.349416   5.935647
    19  C    1.421417   2.435038   2.809100   2.456597   1.403253
    20  H    2.178595   3.432025   3.907717   3.448444   2.169325
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.480944   0.000000
     8  H    5.007617   4.343822   0.000000
     9  C    4.719460   2.777766   2.723920   0.000000
    10  C    5.162548   2.847321   3.996611   1.342645   0.000000
    11  H    4.705211   2.354102   4.620198   2.138915   1.096404
    12  H    5.586980   3.802173   2.487236   1.100771   2.112460
    13  H    6.241145   3.871930   4.684836   2.131228   1.096413
    14  C    2.797708   4.730141   4.687241   5.865649   6.758873
    15  H    3.871839   5.623087   4.731320   6.371090   7.379740
    16  C    2.791884   5.148499   5.936433   6.782682   7.526469
    17  H    2.184091   4.662532   6.283674   6.679698   7.261953
    18  H    3.851246   6.240050   6.816552   7.841805   8.611038
    19  C    3.434756   3.907012   2.169859   3.822492   4.948909
    20  H    4.345884   5.005613   2.494411   4.695274   5.882373
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105455   0.000000
    13  H    1.862570   2.454998   0.000000
    14  C    6.625403   6.385450   7.824313   0.000000
    15  H    7.362448   6.742594   8.408664   1.100428   0.000000
    16  C    7.230513   7.419384   8.615813   1.344203   2.109476
    17  H    6.836938   7.433535   8.352585   2.144245   3.106092
    18  H    8.317890   8.440461   9.699399   2.129871   2.445307
    19  C    5.155957   4.106618   5.909101   2.517791   2.656378
    20  H    6.165480   4.798782   6.783941   2.708087   2.377513
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095963   0.000000
    18  H    1.096209   1.860283   0.000000
    19  C    3.786494   4.239603   4.646751   0.000000
    20  H    4.052288   4.735130   4.713982   1.098626   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.35D-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        1.431077    0.217048    0.011060
      2          6           0        0.707154   -1.001627   -0.101646
      3          6           0       -0.694272   -1.007928   -0.154315
      4          6           0       -1.435689    0.202617   -0.088354
      5          6           0       -0.713736    1.422438    0.002006
      6          1           0        1.250856   -1.953520   -0.155981
      7          1           0       -1.228192   -1.962328   -0.252546
      8          1           0       -1.265275    2.371938    0.033022
      9          6           0       -2.934186    0.227924   -0.161093
     10          6           0       -3.751496   -0.748654    0.264340
     11          1           0       -3.371628   -1.688710    0.681590
     12          1           0       -3.366800    1.168701   -0.534563
     13          1           0       -4.841769   -0.649119    0.205039
     14          6           0        2.926629    0.275125    0.072266
     15          1           0        3.339606    1.291993    0.152081
     16          6           0        3.771648   -0.769809    0.041629
     17          1           0        3.426662   -1.807261   -0.034599
     18          1           0        4.856960   -0.624713    0.093771
     19          6           0        0.688324    1.427992    0.059615
     20          1           0        1.226857    2.382264    0.139146
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1673547           0.7010582           0.6040053
 Leave Link  202 at Wed Apr  4 10:36:34 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.1065271051 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=      5 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 Wed Apr  4 10:36:34 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:36:34 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:36:34 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000075   -0.000185   -0.000241 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.204432483524    
 Leave Link  401 at Wed Apr  4 10:36:35 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.306263079117    
 DIIS: error= 1.63D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306263079117     IErMin= 1 ErrMin= 1.63D-03
 ErrMax= 1.63D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 2.14D-04
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-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=6.89D-04 MaxDP=1.01D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306939393836     Delta-E=       -0.000676314719 Rises=F Damp=F
 DIIS: error= 1.93D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306939393836     IErMin= 2 ErrMin= 1.93D-04
 ErrMax= 1.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 2.14D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03
 Coeff-Com: -0.105D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.104D+00 0.110D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.22D-05 MaxDP=1.45D-03 DE=-6.76D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306948906945     Delta-E=       -0.000009513109 Rises=F Damp=F
 DIIS: error= 8.43D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306948906945     IErMin= 3 ErrMin= 8.43D-05
 ErrMax= 8.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-07 BMatP= 2.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-01 0.486D+00 0.563D+00
 Coeff:     -0.485D-01 0.486D+00 0.563D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.43D-05 MaxDP=5.17D-04 DE=-9.51D-06 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306949408505     Delta-E=       -0.000000501560 Rises=F Damp=F
 DIIS: error= 5.26D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306949408505     IErMin= 4 ErrMin= 5.26D-05
 ErrMax= 5.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 5.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-02 0.186D-01 0.365D+00 0.620D+00
 Coeff:     -0.343D-02 0.186D-01 0.365D+00 0.620D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.92D-06 MaxDP=2.43D-04 DE=-5.02D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -382.306944812130     Delta-E=        0.000004596375 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306944812130     IErMin= 1 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-09 BMatP= 9.81D-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=9.92D-06 MaxDP=2.43D-04 DE= 4.60D-06 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306944790999     Delta-E=        0.000000021132 Rises=F Damp=F
 DIIS: error= 2.06D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306944812130     IErMin= 1 ErrMin= 1.27D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 9.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.624D+00 0.376D+00
 Coeff:      0.624D+00 0.376D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.46D-06 MaxDP=7.97D-05 DE= 2.11D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306944824206     Delta-E=       -0.000000033207 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306944824206     IErMin= 3 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 9.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.322D+00 0.207D+00 0.471D+00
 Coeff:      0.322D+00 0.207D+00 0.471D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=4.20D-07 MaxDP=9.68D-06 DE=-3.32D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306944824561     Delta-E=       -0.000000000355 Rises=F Damp=F
 DIIS: error= 5.24D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306944824561     IErMin= 4 ErrMin= 5.24D-07
 ErrMax= 5.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 2.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.630D-01 0.454D-01 0.225D+00 0.667D+00
 Coeff:      0.630D-01 0.454D-01 0.225D+00 0.667D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.82D-06 DE=-3.55D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306944824581     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306944824581     IErMin= 5 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 1.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-01-0.758D-02 0.295D-01 0.240D+00 0.753D+00
 Coeff:     -0.149D-01-0.758D-02 0.295D-01 0.240D+00 0.753D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.25D-08 MaxDP=5.23D-07 DE=-1.96D-11 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306944824580     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 4.18D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.306944824581     IErMin= 6 ErrMin= 4.18D-08
 ErrMax= 4.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 1.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-01-0.559D-02 0.645D-02 0.924D-01 0.380D+00 0.537D+00
 Coeff:     -0.101D-01-0.559D-02 0.645D-02 0.924D-01 0.380D+00 0.537D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.80D-09 MaxDP=1.78D-07 DE= 7.96D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306944825     A.U. after   10 cycles
            NFock= 10  Conv=0.98D-08     -V/T= 2.0172
 KE= 3.758512218466D+02 PE=-1.776849332893D+03 EE= 5.725846391171D+02
 Leave Link  502 at Wed Apr  4 10:36:40 2018, MaxMem=    52428800 cpu:              21.4 elap:               5.4
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:36:40 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:36:40 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:36:42 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.75403925D-02 1.27760812D-02 1.58384107D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000037412    0.000077116    0.000107072
      2        6          -0.000013814    0.000097259   -0.000017994
      3        6          -0.001503959   -0.000096868    0.001961250
      4        6           0.002490596   -0.000445711   -0.004154353
      5        6           0.000031039   -0.000010265   -0.000223799
      6        1          -0.000042067   -0.000033701   -0.000036937
      7        1          -0.000007646    0.000036118   -0.000060610
      8        1           0.000029894   -0.000023021    0.000066418
      9        6          -0.000511824    0.000056647    0.005142375
     10        6          -0.000286168    0.000226869   -0.002792908
     11        1          -0.000067893   -0.000009910    0.000019725
     12        1          -0.000019941    0.000012254    0.000008705
     13        1          -0.000032766   -0.000020855   -0.000017387
     14        6          -0.000084650    0.000015088   -0.000038437
     15        1           0.000045755    0.000007467   -0.000038847
     16        6          -0.000025994    0.000045128    0.000071183
     17        1           0.000010298   -0.000001157   -0.000058804
     18        1           0.000020578   -0.000002245   -0.000008719
     19        6          -0.000018985    0.000010458    0.000057624
     20        1           0.000024959    0.000059331    0.000014444
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005142375 RMS     0.001037273
 Leave Link  716 at Wed Apr  4 10:36:42 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.002519433 RMS     0.000409511
 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 = .10515D-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= -1.41D-04 DEPred=-1.38D-04 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 1.16D-01 DXNew= 3.1675D+00 3.4949D-01
 Trust test= 1.02D+00 RLast= 1.16D-01 DXMaxT set to 1.88D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00237   0.01474   0.01644   0.01851   0.01919
     Eigenvalues ---    0.01958   0.01976   0.01988   0.02115   0.02365
     Eigenvalues ---    0.02599   0.02728   0.02862   0.03488   0.04071
     Eigenvalues ---    0.04400   0.13394   0.15230   0.15641   0.15775
     Eigenvalues ---    0.15947   0.16000   0.16001   0.16033   0.16090
     Eigenvalues ---    0.16276   0.18562   0.21127   0.21979   0.22707
     Eigenvalues ---    0.22940   0.23990   0.24929   0.32404   0.33217
     Eigenvalues ---    0.33640   0.33835   0.33913   0.33960   0.34103
     Eigenvalues ---    0.34115   0.34152   0.34225   0.34348   0.35994
     Eigenvalues ---    0.38584   0.40490   0.41319   0.43395   0.45759
     Eigenvalues ---    0.47329   0.56472   0.621571000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-4.14960357D-06.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -1.41D-04 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.9368095076D-03 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 3.37D-03 Info=           0 Equed=N FErr=  9.23D-16 BErr=  2.91D-17
 DidBck=F Rises=F RFO-DIIS coefs:    1.01331   -0.01331
 Iteration  1 RMS(Cart)=  0.00229132 RMS(Int)=  0.00000210
 Iteration  2 RMS(Cart)=  0.00000337 RMS(Int)=  0.00000089
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000089
 Iteration  1 RMS(Cart)=  0.00000036 RMS(Int)=  0.00000023
 ITry= 1 IFail=0 DXMaxC= 9.06D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68709  -0.00002   0.00000   0.00004   0.00004   2.68714
    R2        2.83068  -0.00007   0.00001  -0.00021  -0.00020   2.83048
    R3        2.68609   0.00006  -0.00002   0.00005   0.00003   2.68611
    R4        2.65021  -0.00019   0.00002  -0.00055  -0.00053   2.64968
    R5        2.07411   0.00007  -0.00000   0.00019   0.00019   2.07430
    R6        2.68545   0.00006  -0.00002   0.00036   0.00034   2.68580
    R7        2.07492   0.00005   0.00000   0.00010   0.00011   2.07502
    R8        2.68404  -0.00009  -0.00004  -0.00039  -0.00043   2.68361
    R9        2.83549   0.00020   0.00005   0.00074   0.00079   2.83627
   R10        2.07587   0.00004  -0.00001   0.00014   0.00013   2.07600
   R11        2.65176  -0.00009   0.00004  -0.00014  -0.00010   2.65167
   R12        2.53723   0.00073  -0.00006   0.00132   0.00126   2.53849
   R13        2.08016  -0.00001   0.00001  -0.00006  -0.00005   2.08011
   R14        2.07190   0.00006   0.00001   0.00008   0.00009   2.07200
   R15        2.07192  -0.00002   0.00000  -0.00008  -0.00008   2.07184
   R16        2.07951   0.00001   0.00000   0.00004   0.00004   2.07955
   R17        2.54018  -0.00003  -0.00000  -0.00007  -0.00007   2.54010
   R18        2.07107   0.00002  -0.00000   0.00007   0.00007   2.07114
   R19        2.07154   0.00000  -0.00000   0.00001   0.00001   2.07155
   R20        2.07610  -0.00000   0.00000  -0.00001  -0.00000   2.07610
    A1        2.14691  -0.00014  -0.00000  -0.00062  -0.00062   2.14628
    A2        2.05649   0.00010   0.00000   0.00042   0.00042   2.05690
    A3        2.07978   0.00004   0.00000   0.00019   0.00019   2.07997
    A4        2.11247  -0.00007  -0.00000  -0.00036  -0.00036   2.11211
    A5        2.08865   0.00004  -0.00002   0.00013   0.00011   2.08877
    A6        2.08204   0.00003   0.00002   0.00023   0.00025   2.08229
    A7        2.11272  -0.00002  -0.00002  -0.00006  -0.00008   2.11264
    A8        2.08654   0.00003   0.00005   0.00012   0.00017   2.08671
    A9        2.08391  -0.00000  -0.00003  -0.00006  -0.00009   2.08382
   A10        2.05935   0.00012   0.00004   0.00040   0.00044   2.05979
   A11        2.13312  -0.00030  -0.00008  -0.00138  -0.00146   2.13166
   A12        2.09005   0.00021   0.00006   0.00098   0.00104   2.09108
   A13        2.08165   0.00010   0.00002   0.00057   0.00059   2.08224
   A14        2.11050  -0.00008  -0.00002  -0.00034  -0.00037   2.11013
   A15        2.09102  -0.00002   0.00001  -0.00025  -0.00024   2.09078
   A16        2.18989  -0.00023  -0.00015  -0.00130  -0.00145   2.18845
   A17        2.00794   0.00012   0.00010   0.00088   0.00098   2.00892
   A18        2.08277   0.00020   0.00010   0.00043   0.00052   2.08329
   A19        2.13331   0.00000  -0.00005  -0.00002  -0.00007   2.13324
   A20        2.12017   0.00003   0.00001   0.00026   0.00027   2.12044
   A21        2.02968  -0.00004   0.00004  -0.00023  -0.00019   2.02949
   A22        1.99707  -0.00001  -0.00000  -0.00007  -0.00007   1.99700
   A23        2.21002  -0.00001   0.00001  -0.00004  -0.00003   2.20999
   A24        2.07609   0.00002  -0.00001   0.00011   0.00010   2.07619
   A25        2.14072   0.00002   0.00000   0.00011   0.00011   2.14083
   A26        2.11579  -0.00002  -0.00000  -0.00013  -0.00013   2.11566
   A27        2.02668   0.00000  -0.00000   0.00002   0.00002   2.02670
   A28        2.11452  -0.00003   0.00001  -0.00011  -0.00010   2.11442
   A29        2.07867   0.00009  -0.00001   0.00055   0.00054   2.07920
   A30        2.08999  -0.00005   0.00000  -0.00044  -0.00044   2.08955
    D1        3.14049   0.00001  -0.00005   0.00129   0.00123  -3.14146
    D2       -0.00908   0.00006   0.00001   0.00121   0.00122  -0.00786
    D3       -0.00710   0.00005   0.00006  -0.00126  -0.00120  -0.00830
    D4        3.12651   0.00011   0.00012  -0.00133  -0.00122   3.12530
    D5        3.13470   0.00000   0.00005  -0.00253  -0.00248   3.13222
    D6       -0.00923   0.00004   0.00001  -0.00099  -0.00098  -0.01021
    D7       -0.00082  -0.00004  -0.00006   0.00005  -0.00001  -0.00083
    D8        3.13844  -0.00001  -0.00010   0.00158   0.00148   3.13992
    D9        0.00298  -0.00007  -0.00004   0.00025   0.00020   0.00319
   D10       -3.13381  -0.00011  -0.00008   0.00099   0.00091  -3.13290
   D11        3.13882  -0.00003   0.00006  -0.00220  -0.00214   3.13668
   D12        0.00202  -0.00007   0.00002  -0.00146  -0.00144   0.00059
   D13       -0.00691   0.00018   0.00007   0.00044   0.00050  -0.00640
   D14        3.12991   0.00011   0.00005  -0.00014  -0.00009   3.12982
   D15       -3.14055   0.00012   0.00001   0.00051   0.00052  -3.14003
   D16       -0.00373   0.00006  -0.00000  -0.00007  -0.00008  -0.00381
   D17        0.02448  -0.00037  -0.00020   0.00140   0.00119   0.02567
   D18        3.12676   0.00051   0.00021   0.00158   0.00178   3.12854
   D19       -3.11235  -0.00031  -0.00019   0.00198   0.00179  -3.11056
   D20       -0.01006   0.00057   0.00022   0.00216   0.00238  -0.00768
   D21        3.11951   0.00035   0.00012   0.00028   0.00040   3.11991
   D22       -0.02856   0.00035   0.00022  -0.00241  -0.00219  -0.03074
   D23        0.01622  -0.00050  -0.00027   0.00016  -0.00012   0.01610
   D24       -3.13184  -0.00049  -0.00017  -0.00253  -0.00270  -3.13455
   D25        0.52360  -0.00252  -0.00000   0.00000  -0.00000   0.52360
   D26       -2.69599  -0.00117   0.00059   0.00023   0.00083  -2.69517
   D27       -2.65797  -0.00163   0.00041   0.00017   0.00058  -2.65739
   D28        0.40562  -0.00028   0.00101   0.00040   0.00141   0.40703
   D29        0.01520  -0.00013  -0.00010   0.00161   0.00151   0.01671
   D30       -3.13122  -0.00010  -0.00006   0.00087   0.00081  -3.13041
   D31       -3.13289  -0.00013   0.00000  -0.00109  -0.00109  -3.13398
   D32        0.00387  -0.00009   0.00004  -0.00183  -0.00179   0.00208
   D33       -0.03868   0.00072   0.00035   0.00066   0.00101  -0.03767
   D34        3.11090   0.00071   0.00028   0.00033   0.00061   3.11152
   D35       -3.09920  -0.00067  -0.00027   0.00040   0.00013  -3.09907
   D36        0.05038  -0.00069  -0.00033   0.00007  -0.00026   0.05012
   D37        0.00015   0.00003  -0.00002   0.00059   0.00057   0.00072
   D38       -3.14000  -0.00003   0.00003  -0.00125  -0.00122  -3.14122
   D39        3.13931   0.00007  -0.00006   0.00219   0.00213   3.14144
   D40       -0.00084   0.00000  -0.00001   0.00035   0.00034  -0.00050
         Item               Value     Threshold  Converged?
 Maximum Force            0.000730     0.000450     NO 
 RMS     Force            0.000105     0.000300     YES
 Maximum Displacement     0.009057     0.001800     NO 
 RMS     Displacement     0.002292     0.001200     NO 
 Predicted change in Energy=-2.081307D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:36:42 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.335614   -1.408765    0.153845
      2          6           0       -0.695864   -0.758762   -0.577968
      3          6           0       -0.767913    0.640263   -0.637606
      4          6           0        0.182924    1.452619    0.037650
      5          6           0        1.227781    0.805402    0.749048
      6          1           0       -1.444420   -1.358546   -1.111642
      7          1           0       -1.568120    1.117184   -1.218929
      8          1           0        1.986075    1.413069    1.261488
      9          6           0        0.138690    2.951628   -0.023063
     10          6           0       -0.972867    3.691885   -0.167800
     11          1           0       -1.964358    3.240101   -0.290467
     12          1           0        1.104807    3.454194    0.137209
     13          1           0       -0.934212    4.787539   -0.176412
     14          6           0        0.454368   -2.898978    0.246802
     15          1           0        1.310668   -3.250904    0.841684
     16          6           0       -0.365666   -3.805184   -0.312764
     17          1           0       -1.235682   -3.522484   -0.916393
     18          1           0       -0.194769   -4.880600   -0.186425
     19          6           0        1.296059   -0.594651    0.813564
     20          1           0        2.106883   -1.075010    1.378182
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421971   0.000000
     3  C    2.458187   1.402148   0.000000
     4  C    2.867809   2.457938   1.421262   0.000000
     5  C    2.460237   2.812115   2.435750   1.420106   0.000000
     6  H    2.184606   1.097673   2.162778   3.445544   3.909668
     7  H    3.448062   2.165834   1.098053   2.181207   3.433250
     8  H    3.451615   3.910658   3.433401   2.179610   1.098574
     9  C    4.368421   3.843357   2.557734   1.500890   2.527560
    10  C    5.275624   4.478083   3.094370   2.528315   3.743694
    11  H    5.205692   4.205073   2.882905   2.813107   4.147059
    12  H    4.923444   4.637121   3.467799   2.205920   2.721317
    13  H    6.333696   5.565924   4.176153   3.523565   4.624727
    14  C    1.497825   2.565893   3.847386   4.365068   3.817440
    15  H    2.194841   3.500336   4.652954   4.903203   4.058210
    16  C    2.540146   3.075719   4.475413   5.297945   4.992396
    17  H    2.842919   2.836212   4.198213   5.260636   5.250995
    18  H    3.528559   4.170605   5.568840   6.348426   5.935434
    19  C    1.421431   2.435375   2.809073   2.456100   1.403201
    20  H    2.178942   3.432481   3.907687   3.447833   2.169004
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481140   0.000000
     8  H    5.008183   4.344228   0.000000
     9  C    4.718988   2.776415   2.725815   0.000000
    10  C    5.159463   2.843991   3.998900   1.343312   0.000000
    11  H    4.700236   2.350706   4.620880   2.139517   1.096454
    12  H    5.587545   3.800692   2.491350   1.100746   2.113352
    13  H    6.237735   3.867840   4.688569   2.131948   1.096369
    14  C    2.797088   4.729523   4.687160   5.865328   6.756358
    15  H    3.871306   5.622610   4.731285   6.371242   7.378069
    16  C    2.790690   5.147498   5.936255   6.781800   7.523015
    17  H    2.182733   4.661391   6.283516   6.678403   7.257864
    18  H    3.850002   6.239036   6.816363   7.841025   8.607746
    19  C    3.435139   3.907036   2.169723   3.823028   4.948282
    20  H    4.346421   5.005632   2.493742   4.695858   5.882024
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106206   0.000000
    13  H    1.862465   2.456372   0.000000
    14  C    6.620210   6.387322   7.822391   0.000000
    15  H    7.358036   6.745146   8.407887   1.100448   0.000000
    16  C    7.224427   7.420467   8.612591   1.344165   2.109519
    17  H    6.830469   7.433842   8.348350   2.144307   3.106202
    18  H    8.311922   8.441707   9.696380   2.129763   2.445252
    19  C    5.153108   4.109401   5.909495   2.517853   2.656442
    20  H    6.162757   4.801860   6.784873   2.708817   2.378298
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096000   0.000000
    18  H    1.096215   1.860331   0.000000
    19  C    3.786484   4.239655   4.646709   0.000000
    20  H    4.052980   4.735816   4.714670   1.098623   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.27D-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        1.430587    0.217286    0.012519
      2          6           0        0.706647   -1.001230   -0.102059
      3          6           0       -0.694463   -1.006865   -0.155696
      4          6           0       -1.435378    0.204187   -0.089488
      5          6           0       -0.713469    1.423789    0.000630
      6          1           0        1.250265   -1.953248   -0.157082
      7          1           0       -1.228912   -1.960874   -0.255457
      8          1           0       -1.264456    2.373673    0.032224
      9          6           0       -2.934366    0.227967   -0.161196
     10          6           0       -3.749257   -0.750800    0.265951
     11          1           0       -3.366580   -1.689434    0.683967
     12          1           0       -3.369135    1.167442   -0.535366
     13          1           0       -4.839815   -0.654314    0.207647
     14          6           0        2.926091    0.274363    0.073250
     15          1           0        3.339736    1.291048    0.152217
     16          6           0        3.770381   -0.771077    0.041508
     17          1           0        3.424806   -1.808283   -0.035934
     18          1           0        4.855838   -0.626528    0.092259
     19          6           0        0.688449    1.428651    0.060418
     20          1           0        1.226918    2.382911    0.140497
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.1624277           0.7014563           0.6042398
 Leave Link  202 at Wed Apr  4 10:36:42 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.1233038889 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=      5 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 Wed Apr  4 10:36:42 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:36:42 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:36:42 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000097   -0.000022   -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 Wed Apr  4 10:36:43 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306940144928    
 DIIS: error= 1.59D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306940144928     IErMin= 1 ErrMin= 1.59D-04
 ErrMax= 1.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-06 BMatP= 2.53D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=6.52D-05 MaxDP=6.65D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306946484612     Delta-E=       -0.000006339684 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306946484612     IErMin= 2 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 2.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.821D-01 0.108D+01
 Coeff:     -0.821D-01 0.108D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.28D-06 MaxDP=1.04D-04 DE=-6.34D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306946531567     Delta-E=       -0.000000046956 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306946531567     IErMin= 2 ErrMin= 1.36D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 2.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-01 0.598D+00 0.451D+00
 Coeff:     -0.495D-01 0.598D+00 0.451D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.65D-06 MaxDP=7.62D-05 DE=-4.70D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306946557339     Delta-E=       -0.000000025771 Rises=F Damp=F
 DIIS: error= 4.13D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306946557339     IErMin= 4 ErrMin= 4.13D-06
 ErrMax= 4.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-10 BMatP= 2.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-01 0.115D+00 0.197D+00 0.699D+00
 Coeff:     -0.104D-01 0.115D+00 0.197D+00 0.699D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.27D-07 MaxDP=1.97D-05 DE=-2.58D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306946558346     Delta-E=       -0.000000001007 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306946558346     IErMin= 5 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 9.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.922D-03 0.447D-02 0.693D-01 0.418D+00 0.510D+00
 Coeff:     -0.922D-03 0.447D-02 0.693D-01 0.418D+00 0.510D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.95D-07 MaxDP=9.11D-06 DE=-1.01D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306946558672     Delta-E=       -0.000000000326 Rises=F Damp=F
 DIIS: error= 5.65D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306946558672     IErMin= 6 ErrMin= 5.65D-07
 ErrMax= 5.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 2.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.560D-03-0.908D-02 0.161D-01 0.143D+00 0.259D+00 0.591D+00
 Coeff:      0.560D-03-0.908D-02 0.161D-01 0.143D+00 0.259D+00 0.591D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.89D-06 DE=-3.26D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306946558690     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.306946558690     IErMin= 7 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-03-0.518D-02-0.711D-03 0.186D-01 0.650D-01 0.285D+00
 Coeff-Com:  0.637D+00
 Coeff:      0.398D-03-0.518D-02-0.711D-03 0.186D-01 0.650D-01 0.285D+00
 Coeff:      0.637D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.64D-08 MaxDP=6.12D-07 DE=-1.80D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306946558693     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 5.07D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.306946558693     IErMin= 8 ErrMin= 5.07D-08
 ErrMax= 5.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 1.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-03-0.199D-02-0.188D-02-0.313D-02 0.113D-01 0.993D-01
 Coeff-Com:  0.341D+00 0.555D+00
 Coeff:      0.166D-03-0.199D-02-0.188D-02-0.313D-02 0.113D-01 0.993D-01
 Coeff:      0.341D+00 0.555D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.11D-08 MaxDP=1.96D-07 DE=-2.84D-12 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306946558693     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 5.50D-09 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.306946558693     IErMin= 9 ErrMin= 5.50D-09
 ErrMax= 5.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-15 BMatP= 1.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-04-0.359D-03-0.514D-03-0.187D-02 0.995D-04 0.168D-01
 Coeff-Com:  0.722D-01 0.176D+00 0.738D+00
 Coeff:      0.319D-04-0.359D-03-0.514D-03-0.187D-02 0.995D-04 0.168D-01
 Coeff:      0.722D-01 0.176D+00 0.738D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.07D-09 MaxDP=4.37D-08 DE=-7.96D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306946559     A.U. after    9 cycles
            NFock=  9  Conv=0.21D-08     -V/T= 2.0172
 KE= 3.758503264530D+02 PE=-1.776883542582D+03 EE= 5.726029656812D+02
 Leave Link  502 at Wed Apr  4 10:36:49 2018, MaxMem=    52428800 cpu:              25.7 elap:               6.4
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:36:49 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:36:49 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:36:51 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.78878324D-02 1.26541571D-02 9.62748407D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000080974    0.000005978   -0.000020838
      2        6          -0.000026283   -0.000036855    0.000013907
      3        6          -0.001440339    0.000099194    0.001963215
      4        6           0.002267392   -0.000035726   -0.004339694
      5        6          -0.000030057    0.000052655    0.000046756
      6        1           0.000017425    0.000011746    0.000020288
      7        1           0.000014912    0.000015269    0.000004115
      8        1          -0.000005498   -0.000011616   -0.000021871
      9        6          -0.001253506    0.000200042    0.004964220
     10        6           0.000410580   -0.000202784   -0.002650702
     11        1          -0.000008940   -0.000014115    0.000014007
     12        1          -0.000011307    0.000013181    0.000028992
     13        1           0.000010587    0.000019701   -0.000004600
     14        6           0.000015740   -0.000001201    0.000004656
     15        1          -0.000017820   -0.000009448    0.000015043
     16        6          -0.000001317   -0.000016582   -0.000027470
     17        1          -0.000001902   -0.000009531    0.000021973
     18        1          -0.000002518   -0.000000698    0.000001658
     19        6          -0.000009975   -0.000070407   -0.000035194
     20        1          -0.000008146   -0.000008805    0.000001541
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004964220 RMS     0.001028209
 Leave Link  716 at Wed Apr  4 10:36:51 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.002489271 RMS     0.000392048
 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 = .25836D-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= -1.73D-06 DEPred=-2.08D-06 R= 8.33D-01
 TightC=F SS=  1.41D+00  RLast= 8.89D-03 DXNew= 3.1675D+00 2.6663D-02
 Trust test= 8.33D-01 RLast= 8.89D-03 DXMaxT set to 1.88D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00237   0.01507   0.01683   0.01857   0.01919
     Eigenvalues ---    0.01958   0.01980   0.02111   0.02115   0.02365
     Eigenvalues ---    0.02597   0.02768   0.02882   0.03456   0.04120
     Eigenvalues ---    0.04405   0.13307   0.15057   0.15595   0.15786
     Eigenvalues ---    0.15950   0.16000   0.16008   0.16013   0.16077
     Eigenvalues ---    0.16309   0.18536   0.19921   0.22036   0.22602
     Eigenvalues ---    0.22873   0.24122   0.25005   0.32413   0.33400
     Eigenvalues ---    0.33643   0.33837   0.33917   0.34014   0.34103
     Eigenvalues ---    0.34114   0.34176   0.34226   0.34356   0.35903
     Eigenvalues ---    0.38567   0.40414   0.41376   0.43384   0.45783
     Eigenvalues ---    0.48474   0.56540   0.661331000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-2.70593216D-07.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -1.73D-06 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.2735153479D-03 NUsed= 3 OKEnD=F EnDIS=F
 InvSVX:  RCond= 2.47D-05 Info=           0 Equed=N FErr=  1.44D-15 BErr=  4.61D-17
 DidBck=T Rises=F RFO-DIIS coefs:    0.78350    0.21340    0.00310
 Iteration  1 RMS(Cart)=  0.00032740 RMS(Int)=  0.00000030
 Iteration  2 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000029
 Iteration  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 1.21D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68714   0.00003  -0.00001   0.00007   0.00006   2.68720
    R2        2.83048   0.00004   0.00004   0.00005   0.00009   2.83057
    R3        2.68611  -0.00004  -0.00000  -0.00008  -0.00009   2.68603
    R4        2.64968   0.00007   0.00011  -0.00001   0.00010   2.64978
    R5        2.07430  -0.00003  -0.00004  -0.00002  -0.00006   2.07424
    R6        2.68580  -0.00003  -0.00007   0.00005  -0.00002   2.68578
    R7        2.07502  -0.00001  -0.00002  -0.00000  -0.00002   2.07500
    R8        2.68361   0.00001   0.00010  -0.00009   0.00001   2.68362
    R9        2.83627  -0.00005  -0.00018   0.00006  -0.00012   2.83615
   R10        2.07600  -0.00002  -0.00003  -0.00002  -0.00004   2.07596
   R11        2.65167   0.00007   0.00001   0.00011   0.00013   2.65179
   R12        2.53849  -0.00017  -0.00026   0.00007  -0.00019   2.53831
   R13        2.08011   0.00000   0.00001  -0.00002  -0.00001   2.08010
   R14        2.07200   0.00001  -0.00002   0.00003   0.00001   2.07201
   R15        2.07184   0.00002   0.00002   0.00004   0.00005   2.07189
   R16        2.07955  -0.00000  -0.00001   0.00000  -0.00001   2.07954
   R17        2.54010   0.00002   0.00002   0.00002   0.00003   2.54014
   R18        2.07114  -0.00001  -0.00001  -0.00002  -0.00003   2.07111
   R19        2.07155   0.00000  -0.00000   0.00000   0.00000   2.07155
   R20        2.07610  -0.00000   0.00000  -0.00001  -0.00001   2.07609
    A1        2.14628   0.00002   0.00014  -0.00007   0.00006   2.14634
    A2        2.05690  -0.00002  -0.00009   0.00002  -0.00008   2.05683
    A3        2.07997  -0.00000  -0.00004   0.00006   0.00002   2.07999
    A4        2.11211   0.00002   0.00008  -0.00002   0.00006   2.11217
    A5        2.08877  -0.00001  -0.00002  -0.00004  -0.00006   2.08871
    A6        2.08229  -0.00001  -0.00006   0.00005  -0.00001   2.08228
    A7        2.11264  -0.00001   0.00002  -0.00002  -0.00000   2.11264
    A8        2.08671   0.00003  -0.00005   0.00015   0.00010   2.08681
    A9        2.08382  -0.00001   0.00003  -0.00012  -0.00010   2.08373
   A10        2.05979   0.00001  -0.00011   0.00005  -0.00006   2.05973
   A11        2.13166  -0.00002   0.00033  -0.00043  -0.00009   2.13157
   A12        2.09108   0.00003  -0.00024   0.00038   0.00014   2.09122
   A13        2.08224  -0.00000  -0.00013   0.00013  -0.00000   2.08224
   A14        2.11013   0.00000   0.00009  -0.00003   0.00005   2.11018
   A15        2.09078  -0.00000   0.00005  -0.00010  -0.00005   2.09073
   A16        2.18845   0.00000   0.00035  -0.00040  -0.00006   2.18839
   A17        2.00892   0.00000  -0.00023   0.00035   0.00011   2.00903
   A18        2.08329   0.00008  -0.00014   0.00005  -0.00009   2.08321
   A19        2.13324  -0.00001   0.00003  -0.00003  -0.00001   2.13323
   A20        2.12044  -0.00001  -0.00006   0.00002  -0.00004   2.12040
   A21        2.02949   0.00001   0.00003   0.00001   0.00004   2.02953
   A22        1.99700  -0.00000   0.00002  -0.00001   0.00001   1.99701
   A23        2.20999   0.00003   0.00000   0.00009   0.00010   2.21008
   A24        2.07619  -0.00002  -0.00002  -0.00009  -0.00011   2.07609
   A25        2.14083   0.00001  -0.00003   0.00007   0.00005   2.14088
   A26        2.11566  -0.00000   0.00003  -0.00005  -0.00002   2.11564
   A27        2.02670  -0.00001  -0.00000  -0.00002  -0.00003   2.02667
   A28        2.11442   0.00001   0.00002   0.00001   0.00003   2.11445
   A29        2.07920  -0.00001  -0.00011   0.00007  -0.00004   2.07916
   A30        2.08955   0.00001   0.00010  -0.00008   0.00002   2.08957
    D1       -3.14146  -0.00001  -0.00026  -0.00003  -0.00029   3.14144
    D2       -0.00786   0.00004  -0.00027  -0.00020  -0.00047  -0.00833
    D3       -0.00830   0.00008   0.00025   0.00031   0.00055  -0.00775
    D4        3.12530   0.00013   0.00024   0.00014   0.00037   3.12567
    D5        3.13222   0.00005   0.00053   0.00018   0.00070   3.13292
    D6       -0.01021   0.00004   0.00021   0.00011   0.00032  -0.00989
    D7       -0.00083  -0.00004   0.00002  -0.00016  -0.00015  -0.00098
    D8        3.13992  -0.00005  -0.00030  -0.00023  -0.00053   3.13939
    D9        0.00319  -0.00007  -0.00003  -0.00006  -0.00009   0.00309
   D10       -3.13290  -0.00013  -0.00018  -0.00019  -0.00037  -3.13327
   D11        3.13668   0.00002   0.00045   0.00027   0.00071   3.13739
   D12        0.00059  -0.00004   0.00031   0.00014   0.00044   0.00103
   D13       -0.00640   0.00016  -0.00012  -0.00038  -0.00050  -0.00691
   D14        3.12982   0.00011   0.00001  -0.00048  -0.00047   3.12934
   D15       -3.14003   0.00011  -0.00011  -0.00021  -0.00032  -3.14035
   D16       -0.00381   0.00005   0.00002  -0.00031  -0.00029  -0.00410
   D17        0.02567  -0.00040  -0.00021   0.00019  -0.00002   0.02565
   D18        3.12854   0.00046  -0.00043   0.00014  -0.00029   3.12825
   D19       -3.11056  -0.00035  -0.00034   0.00029  -0.00005  -3.11061
   D20       -0.00768   0.00051  -0.00057   0.00024  -0.00032  -0.00801
   D21        3.11991   0.00033  -0.00011  -0.00011  -0.00023   3.11968
   D22       -0.03074   0.00041   0.00042   0.00005   0.00048  -0.03027
   D23        0.01610  -0.00051   0.00009  -0.00005   0.00004   0.01615
   D24       -3.13455  -0.00043   0.00063   0.00012   0.00075  -3.13380
   D25        0.52360  -0.00249   0.00000   0.00000  -0.00000   0.52360
   D26       -2.69517  -0.00117  -0.00032  -0.00012  -0.00043  -2.69560
   D27       -2.65739  -0.00161  -0.00022  -0.00006  -0.00028  -2.65767
   D28        0.40703  -0.00029  -0.00054  -0.00018  -0.00072   0.40632
   D29        0.01671  -0.00018  -0.00030  -0.00012  -0.00042   0.01629
   D30       -3.13041  -0.00012  -0.00016   0.00001  -0.00015  -3.13056
   D31       -3.13398  -0.00010   0.00023   0.00005   0.00028  -3.13370
   D32        0.00208  -0.00004   0.00038   0.00018   0.00056   0.00264
   D33       -0.03767   0.00070  -0.00030   0.00042   0.00013  -0.03755
   D34        3.11152   0.00069  -0.00020   0.00019  -0.00001   3.11151
   D35       -3.09907  -0.00067   0.00003   0.00053   0.00057  -3.09850
   D36        0.05012  -0.00068   0.00013   0.00030   0.00043   0.05055
   D37        0.00072  -0.00001  -0.00012  -0.00007  -0.00019   0.00053
   D38       -3.14122   0.00001   0.00026  -0.00006   0.00020  -3.14102
   D39        3.14144  -0.00002  -0.00045  -0.00014  -0.00058   3.14086
   D40       -0.00050  -0.00000  -0.00007  -0.00013  -0.00020  -0.00070
         Item               Value     Threshold  Converged?
 Maximum Force            0.000165     0.000450     YES
 RMS     Force            0.000026     0.000300     YES
 Maximum Displacement     0.001214     0.001800     YES
 RMS     Displacement     0.000327     0.001200     YES
 Predicted change in Energy=-1.353792D-07
 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)                 1.4978         -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4214         -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 =    0.0                 !
 ! R7    R(3,7)                  1.0981         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4201         -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)                 1.4032         -DE/DX =    0.0001              !
 ! R12   R(9,10)                 1.3433         -DE/DX =   -0.0002              !
 ! 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)             122.9729         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8518         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1735         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              121.0148         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.6775         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3062         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.0453         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.5598         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.3942         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.0174         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              122.1354         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              119.8102         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.3035         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.9015         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.793          -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             125.3889         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             115.1025         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            119.364          -DE/DX =    0.0001              !
 ! A19   A(9,10,11)            122.2255         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.4921         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.2811         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4199         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.623          -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9571         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6605         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2183         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1212         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1473         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1296         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.7223         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           180.0077         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)            -0.4504         -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)            -0.4755         -DE/DX =    0.0001              !
 ! D4    D(19,1,2,6)           179.0664         -DE/DX =    0.0001              !
 ! D5    D(2,1,14,15)          179.4631         -DE/DX =    0.0001              !
 ! D6    D(2,1,14,16)           -0.5851         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)          -0.0477         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)         179.9042         -DE/DX =   -0.0001              !
 ! D9    D(2,1,19,5)             0.1826         -DE/DX =   -0.0001              !
 ! D10   D(2,1,19,20)         -179.5022         -DE/DX =   -0.0001              !
 ! D11   D(14,1,19,5)          179.7184         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.0335         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)             -0.3668         -DE/DX =    0.0002              !
 ! D14   D(1,2,3,7)            179.3253         -DE/DX =    0.0001              !
 ! D15   D(6,2,3,4)           -179.9104         -DE/DX =    0.0001              !
 ! D16   D(6,2,3,7)             -0.2182         -DE/DX =    0.0001              !
 ! D17   D(2,3,4,5)              1.4708         -DE/DX =   -0.0004              !
 ! D18   D(2,3,4,9)            179.2524         -DE/DX =    0.0005              !
 ! D19   D(7,3,4,5)           -178.2219         -DE/DX =   -0.0003              !
 ! D20   D(7,3,4,9)             -0.4403         -DE/DX =    0.0005              !
 ! D21   D(3,4,5,8)            178.7576         -DE/DX =    0.0003              !
 ! D22   D(3,4,5,19)            -1.7614         -DE/DX =    0.0004              !
 ! D23   D(9,4,5,8)              0.9226         -DE/DX =   -0.0005              !
 ! D24   D(9,4,5,19)          -179.5964         -DE/DX =   -0.0004              !
 ! D25   D(3,4,9,10)            30.0001         -DE/DX =   -0.0025              !
 ! D26   D(3,4,9,12)          -154.4216         -DE/DX =   -0.0012              !
 ! D27   D(5,4,9,10)          -152.257          -DE/DX =   -0.0016              !
 ! D28   D(5,4,9,12)            23.3213         -DE/DX =   -0.0003              !
 ! D29   D(4,5,19,1)             0.9576         -DE/DX =   -0.0002              !
 ! D30   D(4,5,19,20)         -179.3594         -DE/DX =   -0.0001              !
 ! D31   D(8,5,19,1)          -179.5639         -DE/DX =   -0.0001              !
 ! D32   D(8,5,19,20)            0.1191         -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)           -2.1584         -DE/DX =    0.0007              !
 ! D34   D(4,9,10,13)          178.2767         -DE/DX =    0.0007              !
 ! D35   D(12,9,10,11)        -177.5637         -DE/DX =   -0.0007              !
 ! D36   D(12,9,10,13)           2.8714         -DE/DX =   -0.0007              !
 ! D37   D(1,14,16,17)           0.0413         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)        -179.9785         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        179.9912         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)         -0.0286         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02478155 RMS(Int)=  0.04690275
 Iteration  2 RMS(Cart)=  0.01153215 RMS(Int)=  0.04412820
 Iteration  3 RMS(Cart)=  0.00520222 RMS(Int)=  0.04312542
 Iteration  4 RMS(Cart)=  0.00236197 RMS(Int)=  0.04272650
 Iteration  5 RMS(Cart)=  0.00107464 RMS(Int)=  0.04255709
 Iteration  6 RMS(Cart)=  0.00048936 RMS(Int)=  0.04248248
 Iteration  7 RMS(Cart)=  0.00022292 RMS(Int)=  0.04244903
 Iteration  8 RMS(Cart)=  0.00010157 RMS(Int)=  0.04243390
 Iteration  9 RMS(Cart)=  0.00004628 RMS(Int)=  0.04242703
 Iteration 10 RMS(Cart)=  0.00002109 RMS(Int)=  0.04242391
 Iteration 11 RMS(Cart)=  0.00000961 RMS(Int)=  0.04242248
 Iteration 12 RMS(Cart)=  0.00000438 RMS(Int)=  0.04242183
 Iteration 13 RMS(Cart)=  0.00000200 RMS(Int)=  0.04242154
 Iteration 14 RMS(Cart)=  0.00000091 RMS(Int)=  0.04242140
 Iteration  1 RMS(Cart)=  0.02540100 RMS(Int)=  0.03022554
 Iteration  2 RMS(Cart)=  0.02583579 RMS(Int)=  0.02815847
 Iteration  3 RMS(Cart)=  0.02349338 RMS(Int)=  0.03198530
 Iteration  4 RMS(Cart)=  0.01306194 RMS(Int)=  0.03583760
 Iteration  5 RMS(Cart)=  0.00718207 RMS(Int)=  0.03830426
 Iteration  6 RMS(Cart)=  0.00392457 RMS(Int)=  0.03973283
 Iteration  7 RMS(Cart)=  0.00213723 RMS(Int)=  0.04053156
 Iteration  8 RMS(Cart)=  0.00116172 RMS(Int)=  0.04097140
 Iteration  9 RMS(Cart)=  0.00063083 RMS(Int)=  0.04121183
 Iteration 10 RMS(Cart)=  0.00034236 RMS(Int)=  0.04134279
 Iteration 11 RMS(Cart)=  0.00018575 RMS(Int)=  0.04141397
 Iteration 12 RMS(Cart)=  0.00010076 RMS(Int)=  0.04145262
 Iteration 13 RMS(Cart)=  0.00005465 RMS(Int)=  0.04147360
 Iteration 14 RMS(Cart)=  0.00002964 RMS(Int)=  0.04148498
 Iteration 15 RMS(Cart)=  0.00001608 RMS(Int)=  0.04149115
 Iteration 16 RMS(Cart)=  0.00000872 RMS(Int)=  0.04149450
 Iteration 17 RMS(Cart)=  0.00000473 RMS(Int)=  0.04149632
 Iteration 18 RMS(Cart)=  0.00000257 RMS(Int)=  0.04149730
 Iteration 19 RMS(Cart)=  0.00000139 RMS(Int)=  0.04149784
 Iteration 20 RMS(Cart)=  0.00000075 RMS(Int)=  0.04149813
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:36:51 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.314412   -1.416240    0.155438
      2          6           0       -0.674073   -0.793847   -0.652446
      3          6           0       -0.755617    0.602711   -0.748269
      4          6           0        0.111262    1.451581   -0.003419
      5          6           0        1.150374    0.822289    0.736018
      6          1           0       -1.374996   -1.413475   -1.226898
      7          1           0       -1.508848    1.053505   -1.408556
      8          1           0        1.891790    1.447495    1.252055
      9          6           0        0.130828    2.940171   -0.199043
     10          6           0       -0.933630    3.744117   -0.008878
     11          1           0       -1.948905    3.350964    0.148012
     12          1           0        1.122070    3.419491   -0.167476
     13          1           0       -0.832301    4.836014   -0.009406
     14          6           0        0.444226   -2.902531    0.289140
     15          1           0        1.270148   -3.230605    0.938459
     16          6           0       -0.333808   -3.831091   -0.293562
     17          1           0       -1.172550   -3.572743   -0.950347
     18          1           0       -0.158335   -4.901250   -0.133020
     19          6           0        1.231504   -0.574990    0.838277
     20          1           0        2.026449   -1.031566    1.443922
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420265   0.000000
     3  C    2.457196   1.402214   0.000000
     4  C    2.879393   2.465753   1.423679   0.000000
     5  C    2.459048   2.805055   2.425721   1.422156   0.000000
     6  H    2.182879   1.097829   2.162805   3.451726   3.902457
     7  H    3.445285   2.163621   1.098431   2.181199   3.424049
     8  H    3.448429   3.903125   3.423991   2.178648   1.098578
     9  C    4.374663   3.846600   2.559523   1.501516   2.529671
    10  C    5.311675   4.590715   3.232154   2.519434   3.665381
    11  H    5.277205   4.409692   3.127324   2.806221   4.042954
    12  H    4.913336   4.605816   3.434716   2.218403   2.750010
    13  H    6.358679   5.668674   4.297982   3.513506   4.538352
    14  C    1.497928   2.565877   3.847409   4.376614   3.817411
    15  H    2.195103   3.499824   4.652213   4.914573   4.059715
    16  C    2.540334   3.077244   4.476972   5.309322   4.991671
    17  H    2.843294   2.838924   4.201081   5.271497   5.249391
    18  H    3.528738   4.172115   5.570355   6.359870   5.935221
    19  C    1.419517   2.429275   2.802276   2.463815   1.403363
    20  H    2.176978   3.426965   3.900827   3.453803   2.169197
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.477278   0.000000
     8  H    5.000225   4.335713   0.000000
     9  C    4.719982   2.776864   2.726674   0.000000
    10  C    5.317813   3.086968   3.853235   1.347428   0.000000
    11  H    4.991957   2.809782   4.426403   2.148136   1.099986
    12  H    5.542136   3.749653   2.548784   1.101500   2.087208
    13  H    6.390064   4.089341   4.527031   2.134900   1.096588
    14  C    2.797361   4.727249   4.684589   5.871432   6.794500
    15  H    3.871372   5.620044   4.729630   6.377338   7.375692
    16  C    2.792858   5.146183   5.933438   6.787844   7.604250
    17  H    2.186299   4.661032   6.280409   6.684408   7.381049
    18  H    3.852454   6.237786   6.813810   7.847029   8.680948
    19  C    3.429555   3.899971   2.167402   3.826732   4.905115
    20  H    4.341539   4.998247   2.490119   4.697596   5.803434
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.087898   0.000000
    13  H    1.864660   2.418902   0.000000
    14  C    6.697253   6.374631   7.848804   0.000000
    15  H    7.369136   6.743055   8.389820   1.100634   0.000000
    16  C    7.374649   7.396378   8.686078   1.344285   2.109771
    17  H    7.053144   7.400642   8.468077   2.144639   3.106673
    18  H    8.448914   8.418749   9.761343   2.129830   2.445339
    19  C    5.099468   4.120605   5.852932   2.517699   2.657786
    20  H    6.057177   4.819378   6.686786   2.708774   2.379760
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096174   0.000000
    18  H    1.096268   1.860533   0.000000
    19  C    3.785955   4.238534   4.646676   0.000000
    20  H    4.053024   4.735366   4.715345   1.098729   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        1.434524    0.219424    0.021105
      2          6           0        0.743438   -1.011426   -0.135609
      3          6           0       -0.656093   -1.050331   -0.213102
      4          6           0       -1.441469    0.130387   -0.086796
      5          6           0       -0.740669    1.365793   -0.014819
      6          1           0        1.312062   -1.947034   -0.216429
      7          1           0       -1.159590   -2.014000   -0.369252
      8          1           0       -1.312622    2.303690   -0.005181
      9          6           0       -2.926929    0.126900   -0.305763
     10          6           0       -3.797243   -0.612111    0.409764
     11          1           0       -3.470057   -1.398082    1.106304
     12          1           0       -3.340362    1.000675   -0.833867
     13          1           0       -4.880186   -0.463937    0.321532
     14          6           0        2.927004    0.314110    0.106703
     15          1           0        3.312711    1.339720    0.210385
     16          6           0        3.798810   -0.708497    0.070212
     17          1           0        3.481793   -1.752969   -0.030659
     18          1           0        4.879216   -0.536694    0.141002
     19          6           0        0.659599    1.407822    0.068312
     20          1           0        1.171209    2.376197    0.156116
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2737107           0.6899701           0.6033633
 Leave Link  202 at Wed Apr  4 10:36:51 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.5050681416 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=      5 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 Wed Apr  4 10:36:51 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:36:51 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:36:51 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999903    0.013627    0.000830   -0.002686 Ang=   1.59 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:36:51 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.243953147318    
 DIIS: error= 2.05D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.243953147318     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
 Gap=     0.506 Goal=   None    Shift=    0.000
 GapD=    0.506 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=6.47D-03 MaxDP=1.18D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.298711623978     Delta-E=       -0.054758476660 Rises=F Damp=F
 DIIS: error= 2.08D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.298711623978     IErMin= 2 ErrMin= 2.08D-03
 ErrMax= 2.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 1.67D-02
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02
 Coeff-Com: -0.100D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.980D-01 0.110D+01
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=7.87D-04 MaxDP=1.46D-02 DE=-5.48D-02 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.299497016618     Delta-E=       -0.000785392640 Rises=F Damp=F
 DIIS: error= 6.23D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299497016618     IErMin= 3 ErrMin= 6.23D-04
 ErrMax= 6.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 2.36D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.23D-03
 Coeff-Com: -0.400D-01 0.397D+00 0.643D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.398D-01 0.395D+00 0.645D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=2.47D-04 MaxDP=4.34D-03 DE=-7.85D-04 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.299527547630     Delta-E=       -0.000030531012 Rises=F Damp=F
 DIIS: error= 4.67D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299527547630     IErMin= 4 ErrMin= 4.67D-04
 ErrMax= 4.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 4.27D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03
 Coeff-Com: -0.564D-02 0.336D-01 0.421D+00 0.551D+00
 Coeff-En:   0.000D+00 0.000D+00 0.354D+00 0.646D+00
 Coeff:     -0.562D-02 0.335D-01 0.420D+00 0.552D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.07D-04 MaxDP=2.17D-03 DE=-3.05D-05 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299557705505     Delta-E=       -0.000030157875 Rises=F Damp=F
 DIIS: error= 7.87D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299557705505     IErMin= 5 ErrMin= 7.87D-05
 ErrMax= 7.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-07 BMatP= 2.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-02 0.313D-02 0.170D+00 0.247D+00 0.581D+00
 Coeff:     -0.129D-02 0.313D-02 0.170D+00 0.247D+00 0.581D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=2.19D-05 MaxDP=3.92D-04 DE=-3.02D-05 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299558126855     Delta-E=       -0.000000421350 Rises=F Damp=F
 DIIS: error= 3.66D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299558126855     IErMin= 6 ErrMin= 3.66D-05
 ErrMax= 3.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 4.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.776D-03-0.780D-02-0.946D-02-0.484D-03 0.372D+00 0.645D+00
 Coeff:      0.776D-03-0.780D-02-0.946D-02-0.484D-03 0.372D+00 0.645D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=9.46D-06 MaxDP=1.57D-04 DE=-4.21D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299558316542     Delta-E=       -0.000000189687 Rises=F Damp=F
 DIIS: error= 9.26D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299558316542     IErMin= 7 ErrMin= 9.26D-06
 ErrMax= 9.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-09 BMatP= 1.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.509D-03-0.471D-02-0.123D-01-0.105D-01 0.194D+00 0.371D+00
 Coeff-Com:  0.463D+00
 Coeff:      0.509D-03-0.471D-02-0.123D-01-0.105D-01 0.194D+00 0.371D+00
 Coeff:      0.463D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=4.69D-05 DE=-1.90D-07 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299558329552     Delta-E=       -0.000000013011 Rises=F Damp=F
 DIIS: error= 1.89D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.299558329552     IErMin= 8 ErrMin= 1.89D-06
 ErrMax= 1.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 9.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-03-0.149D-02-0.441D-02-0.428D-02 0.586D-01 0.112D+00
 Coeff-Com:  0.193D+00 0.646D+00
 Coeff:      0.165D-03-0.149D-02-0.441D-02-0.428D-02 0.586D-01 0.112D+00
 Coeff:      0.193D+00 0.646D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=4.23D-07 MaxDP=6.08D-06 DE=-1.30D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.299558329841     Delta-E=       -0.000000000288 Rises=F Damp=F
 DIIS: error= 7.11D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.299558329841     IErMin= 9 ErrMin= 7.11D-07
 ErrMax= 7.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 2.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.330D-04-0.289D-03-0.945D-03-0.103D-02 0.104D-01 0.191D-01
 Coeff-Com:  0.481D-01 0.307D+00 0.618D+00
 Coeff:      0.330D-04-0.289D-03-0.945D-03-0.103D-02 0.104D-01 0.191D-01
 Coeff:      0.481D-01 0.307D+00 0.618D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=4.25D-06 DE=-2.88D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.299558329870     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 3.55D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -382.299558329870     IErMin=10 ErrMin= 3.55D-07
 ErrMax= 3.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-12 BMatP= 2.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-05-0.197D-04-0.108D-03-0.174D-03 0.707D-04-0.319D-03
 Coeff-Com:  0.796D-02 0.122D+00 0.394D+00 0.477D+00
 Coeff:      0.284D-05-0.197D-04-0.108D-03-0.174D-03 0.707D-04-0.319D-03
 Coeff:      0.796D-02 0.122D+00 0.394D+00 0.477D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=6.53D-08 MaxDP=1.80D-06 DE=-2.98D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.299558329880     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 5.37D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -382.299558329880     IErMin=11 ErrMin= 5.37D-08
 ErrMax= 5.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 8.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-05 0.162D-04 0.468D-04 0.328D-04-0.819D-03-0.154D-02
 Coeff-Com: -0.195D-02 0.133D-01 0.701D-01 0.165D+00 0.756D+00
 Coeff:     -0.167D-05 0.162D-04 0.468D-04 0.328D-04-0.819D-03-0.154D-02
 Coeff:     -0.195D-02 0.133D-01 0.701D-01 0.165D+00 0.756D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=2.31D-07 DE=-9.21D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.299558329880     Delta-E=       -0.000000000000 Rises=F Damp=F
 DIIS: error= 2.14D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -382.299558329880     IErMin=12 ErrMin= 2.14D-08
 ErrMax= 2.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-14 BMatP= 1.64D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-05 0.126D-04 0.393D-04 0.355D-04-0.561D-03-0.101D-02
 Coeff-Com: -0.198D-02-0.195D-02 0.944D-02 0.587D-01 0.428D+00 0.510D+00
 Coeff:     -0.137D-05 0.126D-04 0.393D-04 0.355D-04-0.561D-03-0.101D-02
 Coeff:     -0.198D-02-0.195D-02 0.944D-02 0.587D-01 0.428D+00 0.510D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 RMSDP=4.30D-09 MaxDP=8.08D-08 DE=-1.14D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299558330     A.U. after   12 cycles
            NFock= 12  Conv=0.43D-08     -V/T= 2.0171
 KE= 3.758571493799D+02 PE=-1.775679098822D+03 EE= 5.720173229707D+02
 Leave Link  502 at Wed Apr  4 10:37:00 2018, MaxMem=    52428800 cpu:              34.1 elap:               8.6
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:37:00 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:37:00 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:37:02 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-5.28777132D-02 3.31294904D-02 1.53822415D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000411925   -0.000719891   -0.000363815
      2        6          -0.000646689   -0.000616008   -0.000208037
      3        6          -0.006273639    0.004086440    0.005451591
      4        6           0.013776914   -0.011539142   -0.022847134
      5        6          -0.001866749    0.002872520    0.004291628
      6        1           0.000173018    0.000272457   -0.000180066
      7        1          -0.000654928    0.000431685    0.000576545
      8        1           0.000037724   -0.000120826    0.000500730
      9        6          -0.006115379    0.011128570    0.030349873
     10        6          -0.002350641   -0.004407148   -0.007309282
     11        1           0.001878023    0.000364819   -0.001966266
     12        1           0.002144903   -0.003205053   -0.007960374
     13        1          -0.000189428    0.000269778   -0.001151588
     14        6          -0.000047247   -0.000237579   -0.000044831
     15        1          -0.000099393    0.000041370   -0.000083484
     16        6           0.000032694    0.000169343    0.000082539
     17        1           0.000091730   -0.000011156    0.000122767
     18        1          -0.000004216    0.000035500   -0.000030091
     19        6           0.000416510    0.000882092    0.000876337
     20        1           0.000108719    0.000302228   -0.000107042
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.030349873 RMS     0.006074262
 Leave Link  716 at Wed Apr  4 10:37:02 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010421175 RMS     0.002139809
 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 = .14014D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00237   0.01537   0.01684   0.01861   0.01934
     Eigenvalues ---    0.01959   0.01984   0.02109   0.02116   0.02470
     Eigenvalues ---    0.02603   0.02776   0.02884   0.03462   0.04120
     Eigenvalues ---    0.04395   0.13032   0.14950   0.15450   0.15755
     Eigenvalues ---    0.15950   0.16000   0.16007   0.16012   0.16061
     Eigenvalues ---    0.16298   0.18402   0.19719   0.22036   0.22535
     Eigenvalues ---    0.22768   0.24036   0.24979   0.32413   0.33400
     Eigenvalues ---    0.33643   0.33837   0.33917   0.34013   0.34103
     Eigenvalues ---    0.34113   0.34175   0.34224   0.34356   0.35900
     Eigenvalues ---    0.38479   0.40363   0.41360   0.43374   0.45756
     Eigenvalues ---    0.48468   0.56540   0.661311000.000001000.00000
     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=-4.32616984D-03 EMin= 2.37136754D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05121346 RMS(Int)=  0.00696491
 Iteration  2 RMS(Cart)=  0.01056938 RMS(Int)=  0.00091722
 Iteration  3 RMS(Cart)=  0.00013477 RMS(Int)=  0.00090962
 Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.00090962
 Iteration  1 RMS(Cart)=  0.00018246 RMS(Int)=  0.00010441
 Iteration  2 RMS(Cart)=  0.00010015 RMS(Int)=  0.00011662
 Iteration  3 RMS(Cart)=  0.00005497 RMS(Int)=  0.00013183
 Iteration  4 RMS(Cart)=  0.00003017 RMS(Int)=  0.00014192
 Iteration  5 RMS(Cart)=  0.00001656 RMS(Int)=  0.00014788
 Iteration  6 RMS(Cart)=  0.00000909 RMS(Int)=  0.00015126
 Iteration  7 RMS(Cart)=  0.00000499 RMS(Int)=  0.00015314
 Iteration  8 RMS(Cart)=  0.00000274 RMS(Int)=  0.00015419
 Iteration  9 RMS(Cart)=  0.00000150 RMS(Int)=  0.00015476
 Iteration 10 RMS(Cart)=  0.00000083 RMS(Int)=  0.00015508
 ITry= 1 IFail=0 DXMaxC= 3.76D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+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   0.00123   0.00000   0.00089   0.00075   2.68466
    R2        2.83067   0.00000   0.00000   0.00093   0.00093   2.83161
    R3        2.68250   0.00205   0.00000   0.00468   0.00454   2.68704
    R4        2.64980   0.00032   0.00000   0.00348   0.00348   2.65328
    R5        2.07460  -0.00017   0.00000  -0.00062  -0.00062   2.07397
    R6        2.69036  -0.00212   0.00000  -0.00894  -0.00880   2.68156
    R7        2.07573   0.00028   0.00000   0.00015   0.00015   2.07588
    R8        2.68749  -0.00118   0.00000  -0.00483  -0.00469   2.68279
    R9        2.83745   0.00250   0.00000   0.01335   0.01335   2.85080
   R10        2.07601   0.00019   0.00000  -0.00003  -0.00003   2.07598
   R11        2.65197  -0.00046   0.00000  -0.00036  -0.00035   2.65162
   R12        2.54627  -0.00320   0.00000  -0.01013  -0.01013   2.53614
   R13        2.08153   0.00031   0.00000   0.00060   0.00060   2.08213
   R14        2.07867  -0.00214   0.00000  -0.00543  -0.00543   2.07324
   R15        2.07225   0.00025   0.00000   0.00055   0.00055   2.07280
   R16        2.07990  -0.00014   0.00000  -0.00038  -0.00038   2.07952
   R17        2.54033  -0.00028   0.00000  -0.00034  -0.00034   2.53999
   R18        2.07147  -0.00015   0.00000  -0.00053  -0.00053   2.07093
   R19        2.07165  -0.00004   0.00000  -0.00010  -0.00010   2.07154
   R20        2.07630  -0.00011   0.00000  -0.00021  -0.00021   2.07608
    A1        2.14827  -0.00029   0.00000  -0.00136  -0.00126   2.14701
    A2        2.05282   0.00054   0.00000   0.00414   0.00388   2.05670
    A3        2.08186  -0.00024   0.00000  -0.00254  -0.00244   2.07942
    A4        2.11274  -0.00058   0.00000  -0.00211  -0.00221   2.11053
    A5        2.08825   0.00053   0.00000   0.00198   0.00202   2.09027
    A6        2.08202   0.00005   0.00000   0.00021   0.00026   2.08228
    A7        2.12079  -0.00157   0.00000  -0.00793  -0.00773   2.11307
    A8        2.08254   0.00113   0.00000   0.00846   0.00836   2.09090
    A9        2.07984   0.00044   0.00000  -0.00053  -0.00064   2.07920
   A10        2.04102   0.00406   0.00000   0.02100   0.01992   2.06095
   A11        2.13045  -0.00264   0.00000  -0.01001  -0.01187   2.11858
   A12        2.09082  -0.00046   0.00000   0.00881   0.00709   2.09791
   A13        2.07776   0.00132   0.00000   0.00764   0.00754   2.08529
   A14        2.11847  -0.00201   0.00000  -0.01100  -0.01081   2.10766
   A15        2.08678   0.00070   0.00000   0.00347   0.00336   2.09015
   A16        2.16861   0.00110   0.00000   0.00442   0.00028   2.16889
   A17        2.02572  -0.00351   0.00000  -0.00278  -0.00725   2.01848
   A18        2.03447   0.00534   0.00000   0.05049   0.04664   2.08111
   A19        2.13653  -0.00067   0.00000  -0.00838  -0.00845   2.12808
   A20        2.11886   0.00035   0.00000   0.00528   0.00521   2.12407
   A21        2.02778   0.00030   0.00000   0.00296   0.00289   2.03067
   A22        1.99704   0.00002   0.00000   0.00006   0.00006   1.99710
   A23        2.20997  -0.00005   0.00000   0.00036   0.00036   2.21033
   A24        2.07618   0.00003   0.00000  -0.00042  -0.00042   2.07576
   A25        2.14096  -0.00004   0.00000   0.00015   0.00014   2.14110
   A26        2.11551   0.00003   0.00000   0.00007   0.00007   2.11558
   A27        2.02671   0.00001   0.00000  -0.00021  -0.00021   2.02650
   A28        2.11491  -0.00020   0.00000   0.00092   0.00084   2.11575
   A29        2.07867   0.00041   0.00000  -0.00001   0.00002   2.07869
   A30        2.08948  -0.00021   0.00000  -0.00082  -0.00079   2.08869
    D1       -3.13982  -0.00010   0.00000  -0.00115  -0.00110  -3.14091
    D2       -0.01833   0.00028   0.00000   0.00391   0.00383  -0.01450
    D3       -0.02226   0.00047   0.00000   0.01065   0.01067  -0.01159
    D4        3.09923   0.00085   0.00000   0.01571   0.01560   3.11483
    D5        3.12455   0.00025   0.00000   0.00579   0.00575   3.13030
    D6       -0.01827   0.00023   0.00000   0.00448   0.00444  -0.01382
    D7        0.00737  -0.00034   0.00000  -0.00629  -0.00625   0.00112
    D8       -3.13544  -0.00036   0.00000  -0.00759  -0.00756   3.14019
    D9        0.01787  -0.00056   0.00000  -0.01069  -0.01059   0.00728
   D10       -3.10725  -0.00080   0.00000  -0.01685  -0.01682  -3.12407
   D11        3.13638  -0.00002   0.00000   0.00065   0.00072   3.13710
   D12        0.01126  -0.00025   0.00000  -0.00550  -0.00551   0.00574
   D13       -0.04278   0.00116   0.00000   0.02058   0.02036  -0.02242
   D14        3.10481   0.00118   0.00000   0.02140   0.02111   3.12593
   D15        3.11884   0.00078   0.00000   0.01551   0.01544   3.13428
   D16       -0.01675   0.00080   0.00000   0.01633   0.01619  -0.00056
   D17        0.10825  -0.00228   0.00000  -0.04836  -0.04886   0.05939
   D18        3.03097   0.00270   0.00000   0.05527   0.05518   3.08615
   D19       -3.03934  -0.00229   0.00000  -0.04915  -0.04957  -3.08891
   D20       -0.11662   0.00269   0.00000   0.05448   0.05447  -0.06215
   D21        3.04954   0.00198   0.00000   0.04204   0.04273   3.09227
   D22       -0.11253   0.00221   0.00000   0.04846   0.04902  -0.06352
   D23        0.12160  -0.00257   0.00000  -0.05659  -0.05751   0.06409
   D24       -3.04047  -0.00235   0.00000  -0.05016  -0.05122  -3.09169
   D25        1.04719  -0.01042   0.00000   0.00000   0.00001   1.04720
   D26       -2.45577  -0.00004   0.00000   0.17716   0.17585  -2.27992
   D27       -2.31934  -0.00477   0.00000   0.10789   0.10771  -2.21162
   D28        0.46088   0.00561   0.00000   0.28505   0.28356   0.74444
   D29        0.05172  -0.00101   0.00000  -0.02069  -0.02068   0.03104
   D30       -3.10645  -0.00077   0.00000  -0.01449  -0.01440  -3.12085
   D31       -3.11046  -0.00077   0.00000  -0.01418  -0.01433  -3.12479
   D32        0.01456  -0.00053   0.00000  -0.00798  -0.00805   0.00651
   D33       -0.17895   0.00294   0.00000   0.07074   0.07241  -0.10654
   D34        2.97012   0.00542   0.00000   0.09321   0.09488   3.06500
   D35       -2.95753  -0.00583   0.00000  -0.09719  -0.09886  -3.05639
   D36        0.19154  -0.00335   0.00000  -0.07472  -0.07640   0.11515
   D37        0.00053  -0.00002   0.00000   0.00003   0.00003   0.00056
   D38       -3.14102  -0.00001   0.00000   0.00080   0.00080  -3.14022
   D39        3.14086  -0.00005   0.00000  -0.00133  -0.00133   3.13952
   D40       -0.00070  -0.00003   0.00000  -0.00056  -0.00056  -0.00126
         Item               Value     Threshold  Converged?
 Maximum Force            0.006578     0.000450     NO 
 RMS     Force            0.001401     0.000300     NO 
 Maximum Displacement     0.375995     0.001800     NO 
 RMS     Displacement     0.060750     0.001200     NO 
 Predicted change in Energy=-2.584897D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:37:02 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.315387   -1.408909    0.151949
      2          6           0       -0.657145   -0.785636   -0.675085
      3          6           0       -0.726767    0.612854   -0.778749
      4          6           0        0.153125    1.446590   -0.040983
      5          6           0        1.155746    0.826196    0.749798
      6          1           0       -1.356489   -1.402672   -1.253610
      7          1           0       -1.476601    1.074964   -1.435201
      8          1           0        1.878542    1.449943    1.293252
      9          6           0        0.132202    2.946614   -0.200041
     10          6           0       -0.937117    3.718171    0.049758
     11          1           0       -1.915947    3.290078    0.299330
     12          1           0        1.112010    3.422306   -0.366444
     13          1           0       -0.885608    4.812102   -0.011910
     14          6           0        0.432166   -2.895762    0.296514
     15          1           0        1.242039   -3.225788    0.964453
     16          6           0       -0.340591   -3.822463   -0.295676
     17          1           0       -1.164498   -3.562687   -0.969969
     18          1           0       -0.176026   -4.892731   -0.125003
     19          6           0        1.222196   -0.571258    0.857567
     20          1           0        1.993376   -1.031914    1.490052
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420659   0.000000
     3  C    2.457602   1.404054   0.000000
     4  C    2.866605   2.457938   1.419023   0.000000
     5  C    2.461569   2.813338   2.434303   1.419673   0.000000
     6  H    2.184218   1.097500   2.164344   3.444952   3.910604
     7  H    3.449621   2.170510   1.098510   2.176685   3.430067
     8  H    3.452399   3.911761   3.432425   2.181114   1.098561
     9  C    4.373561   3.844272   2.553266   1.508579   2.538900
    10  C    5.278841   4.570346   3.220818   2.521298   3.637809
    11  H    5.203946   4.375558   3.121527   2.792010   3.963450
    12  H    4.923817   4.575144   3.382916   2.220099   2.826251
    13  H    6.337998   5.641513   4.271646   3.522284   4.542551
    14  C    1.498423   2.565782   3.848338   4.364378   3.818640
    15  H    2.195426   3.499904   4.652969   4.901811   4.058583
    16  C    2.540850   3.076764   4.478228   5.298259   4.994204
    17  H    2.843857   2.838376   4.202775   5.262319   5.253896
    18  H    3.529194   4.171606   5.571550   6.348417   5.936752
    19  C    1.421920   2.434523   2.806797   2.453980   1.403178
    20  H    2.179057   3.431287   3.905368   3.445805   2.168449
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487183   0.000000
     8  H    5.008927   4.340743   0.000000
     9  C    4.716195   2.759881   2.742199   0.000000
    10  C    5.300724   3.079398   3.823490   1.342067   0.000000
    11  H    4.974587   2.847517   4.332682   2.135943   1.097114
    12  H    5.491900   3.654198   2.689307   1.101815   2.111796
    13  H    6.355074   4.042429   4.544017   2.133395   1.096878
    14  C    2.798480   4.733803   4.687286   5.871108   6.758694
    15  H    3.872455   5.625460   4.730296   6.378584   7.335118
    16  C    2.793757   5.154980   5.936961   6.786242   7.572076
    17  H    2.187002   4.671365   6.285596   6.681708   7.355436
    18  H    3.853279   6.246719   6.816320   7.845761   8.646238
    19  C    3.434812   3.905168   2.169301   3.831717   4.869743
    20  H    4.345887   5.003676   2.492294   4.706280   5.764160
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.103106   0.000000
    13  H    1.864143   2.459208   0.000000
    14  C    6.616514   6.389029   7.825780   0.000000
    15  H    7.271298   6.781249   8.371848   1.100433   0.000000
    16  C    7.309173   7.389298   8.656401   1.344104   2.109185
    17  H    7.009721   7.371354   8.434023   2.144319   3.105947
    18  H    8.376500   8.417670   9.731397   2.129662   2.444693
    19  C    5.006944   4.178385   5.846315   2.518382   2.656754
    20  H    5.948129   4.905452   6.685579   2.708475   2.377781
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095891   0.000000
    18  H    1.096214   1.860124   0.000000
    19  C    3.787163   4.240854   4.647106   0.000000
    20  H    4.052578   4.735893   4.713875   1.098617   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        1.428021    0.219348    0.017015
      2          6           0        0.740688   -1.012976   -0.147987
      3          6           0       -0.659935   -1.051526   -0.238194
      4          6           0       -1.432997    0.134410   -0.140432
      5          6           0       -0.746838    1.371632   -0.022361
      6          1           0        1.309630   -1.948681   -0.220562
      7          1           0       -1.171570   -2.013146   -0.380460
      8          1           0       -1.321190    2.307605    0.007838
      9          6           0       -2.932186    0.110943   -0.306839
     10          6           0       -3.767985   -0.593612    0.471739
     11          1           0       -3.400839   -1.289264    1.236546
     12          1           0       -3.346343    0.856349   -1.004578
     13          1           0       -4.856837   -0.525135    0.358365
     14          6           0        2.920002    0.314899    0.117667
     15          1           0        3.303640    1.339934    0.232033
     16          6           0        3.793320   -0.706277    0.084062
     17          1           0        3.478879   -1.750343   -0.025623
     18          1           0        4.872675   -0.533681    0.167056
     19          6           0        0.652574    1.409896    0.072988
     20          1           0        1.163972    2.375936    0.183432
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2293881           0.6926472           0.6070371
 Leave Link  202 at Wed Apr  4 10:37:02 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.7083983569 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=      5 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 Wed Apr  4 10:37:02 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:37:02 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:37:02 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999990    0.004323   -0.000418   -0.000608 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.200399885126    
 Leave Link  401 at Wed Apr  4 10:37:03 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.294682745989    
 DIIS: error= 5.50D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.294682745989     IErMin= 1 ErrMin= 5.50D-03
 ErrMax= 5.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 2.09D-03
 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.50D-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=2.35D-03 MaxDP=4.02D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302174174054     Delta-E=       -0.007491428065 Rises=F Damp=F
 DIIS: error= 7.46D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302174174054     IErMin= 2 ErrMin= 7.46D-04
 ErrMax= 7.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 2.09D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.46D-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=3.73D-04 MaxDP=5.53D-03 DE=-7.49D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302267307711     Delta-E=       -0.000093133656 Rises=F Damp=F
 DIIS: error= 9.20D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302267307711     IErMin= 2 ErrMin= 7.46D-04
 ErrMax= 9.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 3.82D-05
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03
 Coeff-Com: -0.742D-01 0.678D+00 0.396D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.735D-01 0.672D+00 0.402D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.37D-04 MaxDP=2.94D-03 DE=-9.31D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302310964915     Delta-E=       -0.000043657204 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302310964915     IErMin= 4 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 3.59D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03
 Coeff-Com: -0.794D-02 0.561D-01 0.156D+00 0.796D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.793D-02 0.560D-01 0.156D+00 0.796D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=5.68D-04 DE=-4.37D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302312219666     Delta-E=       -0.000001254751 Rises=F Damp=F
 DIIS: error= 9.75D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302312219666     IErMin= 5 ErrMin= 9.75D-05
 ErrMax= 9.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-03-0.707D-02 0.660D-01 0.457D+00 0.484D+00
 Coeff:     -0.245D-03-0.707D-02 0.660D-01 0.457D+00 0.484D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=2.37D-04 DE=-1.25D-06 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.302312499983     Delta-E=       -0.000000280317 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302312499983     IErMin= 6 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-09 BMatP= 2.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.856D-03-0.972D-02 0.852D-02 0.929D-01 0.196D+00 0.711D+00
 Coeff:      0.856D-03-0.972D-02 0.852D-02 0.929D-01 0.196D+00 0.711D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.68D-06 MaxDP=3.59D-05 DE=-2.80D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.302313031797     Delta-E=       -0.000000531814 Rises=F Damp=F
 DIIS: error= 5.07D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302313031797     IErMin= 1 ErrMin= 5.07D-06
 ErrMax= 5.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.42D-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=2.68D-06 MaxDP=3.59D-05 DE=-5.32D-07 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302313028646     Delta-E=        0.000000003152 Rises=F Damp=F
 DIIS: error= 9.60D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302313031797     IErMin= 1 ErrMin= 5.07D-06
 ErrMax= 9.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-09 BMatP= 1.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.625D+00 0.375D+00
 Coeff:      0.625D+00 0.375D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=2.96D-05 DE= 3.15D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302313033622     Delta-E=       -0.000000004977 Rises=F Damp=F
 DIIS: error= 8.16D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302313033622     IErMin= 3 ErrMin= 8.16D-07
 ErrMax= 8.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-11 BMatP= 1.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D+00 0.190D+00 0.535D+00
 Coeff:      0.275D+00 0.190D+00 0.535D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=1.87D-07 MaxDP=4.34D-06 DE=-4.98D-09 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302313033697     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302313033697     IErMin= 4 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-12 BMatP= 5.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.610D-01 0.483D-01 0.254D+00 0.636D+00
 Coeff:      0.610D-01 0.483D-01 0.254D+00 0.636D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=6.10D-08 MaxDP=1.11D-06 DE=-7.44D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302313033699     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302313033699     IErMin= 5 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-13 BMatP= 4.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.875D-02-0.324D-02 0.569D-01 0.349D+00 0.606D+00
 Coeff:     -0.875D-02-0.324D-02 0.569D-01 0.349D+00 0.606D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=2.20D-08 MaxDP=4.16D-07 DE=-2.73D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.302313033699     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 2.50D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.302313033699     IErMin= 6 ErrMin= 2.50D-08
 ErrMax= 2.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-14 BMatP= 7.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.694D-02-0.356D-02 0.212D-01 0.167D+00 0.327D+00 0.495D+00
 Coeff:     -0.694D-02-0.356D-02 0.212D-01 0.167D+00 0.327D+00 0.495D+00
 Gap=     0.205 Goal=   None    Shift=    0.000
 RMSDP=5.24D-09 MaxDP=9.02D-08 DE= 5.68D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302313034     A.U. after   12 cycles
            NFock= 12  Conv=0.52D-08     -V/T= 2.0172
 KE= 3.758539559116D+02 PE=-1.776084156473D+03 EE= 5.722194891707D+02
 Leave Link  502 at Wed Apr  4 10:37:09 2018, MaxMem=    52428800 cpu:              23.6 elap:               5.9
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:37:09 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:37:09 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:37:11 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.31874969D-02 2.40225135D-02-3.47613893D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000089266    0.000184016    0.000087893
      2        6           0.000216910    0.000129182   -0.000194379
      3        6          -0.003996474    0.000701877    0.004145058
      4        6           0.006645410   -0.002794592   -0.011703322
      5        6          -0.001085011    0.000782895    0.001037686
      6        1          -0.000097274   -0.000108345   -0.000022375
      7        1          -0.000202974   -0.000169899    0.000152520
      8        1          -0.000105716    0.000030892    0.000074262
      9        6           0.000034292    0.003432661    0.015507258
     10        6          -0.001154244   -0.001241673   -0.006445827
     11        1           0.000017735    0.000003659   -0.000175183
     12        1          -0.000258359   -0.000456197   -0.002466821
     13        1           0.000024230   -0.000076276    0.000000621
     14        6          -0.000155506   -0.000099375   -0.000020982
     15        1           0.000055179    0.000030480   -0.000023886
     16        6           0.000088710    0.000082188    0.000126034
     17        1          -0.000038908    0.000047611   -0.000054615
     18        1           0.000016763    0.000008110   -0.000013624
     19        6          -0.000124660   -0.000459840   -0.000024199
     20        1           0.000030633   -0.000027375    0.000013880
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015507258 RMS     0.002969628
 Leave Link  716 at Wed Apr  4 10:37:11 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.006082450 RMS     0.001018128
 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 = .35588D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -2.75D-03 DEPred=-2.58D-03 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 4.25D-01 DXNew= 3.1675D+00 1.2754D+00
 Trust test= 1.07D+00 RLast= 4.25D-01 DXMaxT set to 1.88D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.01416   0.01680   0.01830   0.01897
     Eigenvalues ---    0.01955   0.01965   0.02107   0.02115   0.02382
     Eigenvalues ---    0.02597   0.02770   0.02881   0.03449   0.04121
     Eigenvalues ---    0.04404   0.13268   0.15025   0.15579   0.15806
     Eigenvalues ---    0.15955   0.16000   0.16008   0.16016   0.16068
     Eigenvalues ---    0.16303   0.18501   0.19875   0.22036   0.22588
     Eigenvalues ---    0.22844   0.24065   0.24994   0.32409   0.33383
     Eigenvalues ---    0.33643   0.33838   0.33915   0.34011   0.34103
     Eigenvalues ---    0.34114   0.34174   0.34237   0.34352   0.35861
     Eigenvalues ---    0.38527   0.40441   0.41421   0.43381   0.45783
     Eigenvalues ---    0.48484   0.56536   0.660301000.000001000.00000
     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=-7.01752799D-05 EMin= 2.37132959D-03
 Quartic linear search produced a step of  0.40560.
 Iteration  1 RMS(Cart)=  0.02889183 RMS(Int)=  0.00105697
 Iteration  2 RMS(Cart)=  0.00109452 RMS(Int)=  0.00055182
 Iteration  3 RMS(Cart)=  0.00000130 RMS(Int)=  0.00055182
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00055182
 Iteration  1 RMS(Cart)=  0.00009477 RMS(Int)=  0.00005403
 Iteration  2 RMS(Cart)=  0.00005214 RMS(Int)=  0.00006035
 Iteration  3 RMS(Cart)=  0.00002869 RMS(Int)=  0.00006823
 Iteration  4 RMS(Cart)=  0.00001578 RMS(Int)=  0.00007348
 Iteration  5 RMS(Cart)=  0.00000868 RMS(Int)=  0.00007659
 Iteration  6 RMS(Cart)=  0.00000478 RMS(Int)=  0.00007835
 Iteration  7 RMS(Cart)=  0.00000263 RMS(Int)=  0.00007934
 Iteration  8 RMS(Cart)=  0.00000145 RMS(Int)=  0.00007989
 Iteration  9 RMS(Cart)=  0.00000080 RMS(Int)=  0.00008019
 ITry= 1 IFail=0 DXMaxC= 1.78D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+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   0.00005   0.00030  -0.00027  -0.00005   2.68460
    R2        2.83161  -0.00007   0.00038  -0.00040  -0.00002   2.83158
    R3        2.68704  -0.00012   0.00184  -0.00288  -0.00112   2.68592
    R4        2.65328  -0.00010   0.00141  -0.00145  -0.00005   2.65323
    R5        2.07397   0.00013  -0.00025   0.00069   0.00044   2.07441
    R6        2.68156  -0.00004  -0.00357   0.00238  -0.00111   2.68045
    R7        2.07588  -0.00002   0.00006  -0.00008  -0.00002   2.07587
    R8        2.68279  -0.00049  -0.00190  -0.00043  -0.00225   2.68054
    R9        2.85080   0.00099   0.00541   0.00026   0.00567   2.85647
   R10        2.07598  -0.00002  -0.00001  -0.00019  -0.00021   2.07577
   R11        2.65162   0.00031  -0.00014   0.00158   0.00144   2.65306
   R12        2.53614  -0.00110  -0.00411  -0.00038  -0.00449   2.53164
   R13        2.08213  -0.00005   0.00024  -0.00041  -0.00017   2.08196
   R14        2.07324  -0.00006  -0.00220   0.00238   0.00018   2.07342
   R15        2.07280  -0.00008   0.00022  -0.00063  -0.00041   2.07239
   R16        2.07952   0.00002  -0.00015   0.00025   0.00009   2.07961
   R17        2.53999  -0.00016  -0.00014  -0.00027  -0.00040   2.53958
   R18        2.07093   0.00007  -0.00022   0.00048   0.00027   2.07120
   R19        2.07154  -0.00001  -0.00004   0.00001  -0.00003   2.07151
   R20        2.07608   0.00004  -0.00009   0.00032   0.00024   2.07632
    A1        2.14701  -0.00013  -0.00051  -0.00028  -0.00073   2.14627
    A2        2.05670   0.00017   0.00158  -0.00029   0.00113   2.05783
    A3        2.07942  -0.00004  -0.00099   0.00058  -0.00035   2.07906
    A4        2.11053  -0.00003  -0.00090   0.00089  -0.00007   2.11046
    A5        2.09027  -0.00002   0.00082  -0.00133  -0.00049   2.08978
    A6        2.08228   0.00005   0.00011   0.00052   0.00064   2.08292
    A7        2.11307  -0.00027  -0.00313   0.00129  -0.00173   2.11133
    A8        2.09090  -0.00006   0.00339  -0.00293   0.00041   2.09131
    A9        2.07920   0.00033  -0.00026   0.00166   0.00134   2.08054
   A10        2.06095   0.00053   0.00808  -0.00361   0.00375   2.06470
   A11        2.11858  -0.00011  -0.00481   0.00316  -0.00275   2.11582
   A12        2.09791  -0.00016   0.00288   0.00093   0.00276   2.10067
   A13        2.08529   0.00007   0.00306  -0.00218   0.00081   2.08611
   A14        2.10766  -0.00023  -0.00438   0.00272  -0.00155   2.10611
   A15        2.09015   0.00016   0.00136  -0.00053   0.00077   2.09091
   A16        2.16889   0.00042   0.00011   0.00140  -0.00113   2.16776
   A17        2.01848  -0.00053  -0.00294   0.00794   0.00227   2.02074
   A18        2.08111   0.00083   0.01892  -0.00735   0.00901   2.09011
   A19        2.12808  -0.00001  -0.00343   0.00207  -0.00140   2.12668
   A20        2.12407  -0.00003   0.00211  -0.00150   0.00057   2.12464
   A21        2.03067   0.00003   0.00117  -0.00006   0.00107   2.03174
   A22        1.99710  -0.00000   0.00002  -0.00015  -0.00013   1.99697
   A23        2.21033  -0.00007   0.00015  -0.00037  -0.00022   2.21011
   A24        2.07576   0.00008  -0.00017   0.00052   0.00035   2.07611
   A25        2.14110  -0.00004   0.00006  -0.00022  -0.00016   2.14094
   A26        2.11558   0.00001   0.00003  -0.00001   0.00002   2.11560
   A27        2.02650   0.00003  -0.00009   0.00023   0.00015   2.02665
   A28        2.11575  -0.00010   0.00034  -0.00069  -0.00040   2.11536
   A29        2.07869   0.00004   0.00001  -0.00004  -0.00001   2.07868
   A30        2.08869   0.00006  -0.00032   0.00074   0.00044   2.08913
    D1       -3.14091  -0.00007  -0.00044  -0.00219  -0.00260   3.13967
    D2       -0.01450   0.00019   0.00155   0.00410   0.00561  -0.00889
    D3       -0.01159   0.00019   0.00433  -0.00150   0.00284  -0.00874
    D4        3.11483   0.00045   0.00633   0.00479   0.01105   3.12588
    D5        3.13030   0.00010   0.00233  -0.00028   0.00203   3.13233
    D6       -0.01382   0.00013   0.00180   0.00081   0.00259  -0.01124
    D7        0.00112  -0.00017  -0.00253  -0.00097  -0.00349  -0.00236
    D8        3.14019  -0.00014  -0.00306   0.00011  -0.00293   3.13726
    D9        0.00728  -0.00024  -0.00430  -0.00072  -0.00497   0.00231
   D10       -3.12407  -0.00040  -0.00682  -0.00254  -0.00936  -3.13343
   D11        3.13710   0.00001   0.00029  -0.00006   0.00026   3.13736
   D12        0.00574  -0.00015  -0.00224  -0.00189  -0.00413   0.00161
   D13       -0.02242   0.00060   0.00826   0.00547   0.01362  -0.00880
   D14        3.12593   0.00047   0.00856   0.00102   0.00944   3.13537
   D15        3.13428   0.00035   0.00626  -0.00078   0.00545   3.13973
   D16       -0.00056   0.00022   0.00657  -0.00522   0.00127   0.00072
   D17        0.05939  -0.00130  -0.01982  -0.00715  -0.02722   0.03217
   D18        3.08615   0.00129   0.02238  -0.00234   0.01998   3.10613
   D19       -3.08891  -0.00117  -0.02011  -0.00276  -0.02307  -3.11199
   D20       -0.06215   0.00142   0.02209   0.00206   0.02413  -0.03802
   D21        3.09227   0.00111   0.01733   0.00435   0.02203   3.11430
   D22       -0.06352   0.00125   0.01988   0.00487   0.02503  -0.03849
   D23        0.06409  -0.00145  -0.02332  -0.00057  -0.02437   0.03973
   D24       -3.09169  -0.00131  -0.02078  -0.00004  -0.02137  -3.11306
   D25        1.04720  -0.00608   0.00000   0.00000  -0.00000   1.04720
   D26       -2.27992  -0.00148   0.07133   0.01168   0.08234  -2.19758
   D27       -2.21162  -0.00340   0.04369   0.00463   0.04822  -2.16340
   D28        0.74444   0.00121   0.11501   0.01631   0.13056   0.87500
   D29        0.03104  -0.00051  -0.00839  -0.00092  -0.00931   0.02172
   D30       -3.12085  -0.00035  -0.00584   0.00090  -0.00490  -3.12575
   D31       -3.12479  -0.00037  -0.00581  -0.00041  -0.00630  -3.13109
   D32        0.00651  -0.00021  -0.00327   0.00142  -0.00189   0.00462
   D33       -0.10654   0.00217   0.02937   0.01712   0.04729  -0.05925
   D34        3.06500   0.00231   0.03848  -0.00439   0.03490   3.09990
   D35       -3.05639  -0.00246  -0.04010   0.00349  -0.03741  -3.09380
   D36        0.11515  -0.00232  -0.03099  -0.01801  -0.04980   0.06535
   D37        0.00056  -0.00000   0.00001  -0.00025  -0.00024   0.00032
   D38       -3.14022  -0.00003   0.00032  -0.00046  -0.00013  -3.14036
   D39        3.13952   0.00003  -0.00054   0.00088   0.00034   3.13986
   D40       -0.00126  -0.00000  -0.00023   0.00067   0.00044  -0.00082
         Item               Value     Threshold  Converged?
 Maximum Force            0.001870     0.000450     NO 
 RMS     Force            0.000356     0.000300     NO 
 Maximum Displacement     0.177889     0.001800     NO 
 RMS     Displacement     0.028985     0.001200     NO 
 Predicted change in Energy=-2.700547D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:37:11 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.316625   -1.406482    0.151045
      2          6           0       -0.647474   -0.782867   -0.685502
      3          6           0       -0.714015    0.615574   -0.791506
      4          6           0        0.172029    1.446122   -0.058655
      5          6           0        1.155251    0.827405    0.755320
      6          1           0       -1.347482   -1.400063   -1.263492
      7          1           0       -1.462915    1.078643   -1.448333
      8          1           0        1.868371    1.451047    1.311310
      9          6           0        0.135743    2.950377   -0.202790
     10          6           0       -0.934691    3.707634    0.071978
     11          1           0       -1.892793    3.267456    0.375537
     12          1           0        1.093371    3.430269   -0.460578
     13          1           0       -0.904383    4.800783   -0.010336
     14          6           0        0.426956   -2.893347    0.300350
     15          1           0        1.229127   -3.224321    0.977136
     16          6           0       -0.342664   -3.818561   -0.297735
     17          1           0       -1.158770   -3.557250   -0.981091
     18          1           0       -0.183563   -4.888993   -0.123072
     19          6           0        1.216299   -0.570768    0.866829
     20          1           0        1.974978   -1.032660    1.513586
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420631   0.000000
     3  C    2.457505   1.404030   0.000000
     4  C    2.863954   2.456199   1.418435   0.000000
     5  C    2.461441   2.814029   2.435508   1.418482   0.000000
     6  H    2.184080   1.097731   2.164911   3.444026   3.911634
     7  H    3.449727   2.170731   1.098501   2.176990   3.431326
     8  H    3.452478   3.912429   3.433449   2.180460   1.098451
     9  C    4.374944   3.844938   2.553425   1.511579   2.542514
    10  C    5.265570   4.562989   3.217940   2.521176   3.623608
    11  H    5.174709   4.368265   3.127936   2.787340   3.922838
    12  H    4.936758   4.564170   3.361350   2.224242   2.873524
    13  H    6.328273   5.630187   4.261742   3.523457   4.540491
    14  C    1.498410   2.565235   3.847920   4.361750   3.818561
    15  H    2.195365   3.499528   4.652815   4.899322   4.058465
    16  C    2.540510   3.075502   4.476970   5.295182   4.993763
    17  H    2.843295   2.836547   4.200739   5.258864   5.253095
    18  H    3.528911   4.170350   5.570318   6.345414   5.936430
    19  C    1.421329   2.434824   2.807774   2.452523   1.403940
    20  H    2.178623   3.431566   3.906509   3.444842   2.169508
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.488267   0.000000
     8  H    5.010004   4.341863   0.000000
     9  C    4.717135   2.758708   2.746358   0.000000
    10  C    5.295511   3.082524   3.805954   1.339689   0.000000
    11  H    4.976897   2.881353   4.280347   2.133064   1.097208
    12  H    5.471247   3.611150   2.767225   1.101727   2.115085
    13  H    6.341706   4.029159   4.544848   2.131410   1.096663
    14  C    2.797164   4.733519   4.687588   5.872568   6.743826
    15  H    3.871337   5.625432   4.730684   6.380799   7.318020
    16  C    2.791322   5.153779   5.936874   6.786486   7.558491
    17  H    2.183763   4.669296   6.285040   6.680623   7.344229
    18  H    3.850701   6.245458   6.816450   7.846275   8.631584
    19  C    3.434963   3.906241   2.170368   3.835380   4.854201
    20  H    4.345790   5.004965   2.494210   4.710978   5.745851
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105282   0.000000
    13  H    1.864657   2.464153   0.000000
    14  C    6.583493   6.404002   7.814642   0.000000
    15  H    7.228518   6.809480   8.362372   1.100483   0.000000
    16  C    7.284766   7.391499   8.642408   1.343890   2.109252
    17  H    6.996845   7.359925   8.418064   2.144151   3.106050
    18  H    8.348517   8.423455   9.717204   2.129465   2.444848
    19  C    4.963847   4.217277   5.841256   2.517605   2.655876
    20  H    5.894558   4.959062   6.681476   2.707484   2.376436
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096032   0.000000
    18  H    1.096196   1.860313   0.000000
    19  C    3.786124   4.239674   4.646136   0.000000
    20  H    4.051369   4.734696   4.712669   1.098742   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.18D-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        1.425822    0.220349    0.014945
      2          6           0        0.740367   -1.012689   -0.152274
      3          6           0       -0.660001   -1.052807   -0.245331
      4          6           0       -1.431227    0.134893   -0.164495
      5          6           0       -0.749592    1.371225   -0.026836
      6          1           0        1.310774   -1.948383   -0.216517
      7          1           0       -1.171181   -2.015704   -0.380355
      8          1           0       -1.325732    2.305664    0.011658
      9          6           0       -2.935531    0.103847   -0.309331
     10          6           0       -3.755714   -0.583091    0.497007
     11          1           0       -3.373706   -1.225002    1.300677
     12          1           0       -3.356995    0.773290   -1.076154
     13          1           0       -4.845320   -0.546295    0.378367
     14          6           0        2.917335    0.316262    0.121826
     15          1           0        3.300029    1.341353    0.239280
     16          6           0        3.790814   -0.704541    0.089647
     17          1           0        3.476767   -1.748532   -0.023247
     18          1           0        4.869791   -0.531953    0.177213
     19          6           0        0.650197    1.409934    0.073853
     20          1           0        1.160754    2.375276    0.195019
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2162605           0.6934835           0.6086110
 Leave Link  202 at Wed Apr  4 10:37:11 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.8066707193 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=      5 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 Wed Apr  4 10:37:11 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:37:11 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:37:11 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999996    0.002796   -0.000202   -0.000317 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.200779156418    
 Leave Link  401 at Wed Apr  4 10:37:12 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.300903775705    
 DIIS: error= 2.59D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.300903775705     IErMin= 1 ErrMin= 2.59D-03
 ErrMax= 2.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-04 BMatP= 4.55D-04
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-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=1.10D-03 MaxDP=1.94D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302570716625     Delta-E=       -0.001666940919 Rises=F Damp=F
 DIIS: error= 3.35D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302570716625     IErMin= 2 ErrMin= 3.35D-04
 ErrMax= 3.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-06 BMatP= 4.55D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03
 Coeff-Com: -0.120D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.120D+00 0.112D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.66D-04 MaxDP=2.61D-03 DE=-1.67D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302597243748     Delta-E=       -0.000026527124 Rises=F Damp=F
 DIIS: error= 2.75D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302597243748     IErMin= 3 ErrMin= 2.75D-04
 ErrMax= 2.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 7.36D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03
 Coeff-Com: -0.689D-01 0.613D+00 0.456D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.687D-01 0.611D+00 0.458D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.50D-05 MaxDP=9.51D-04 DE=-2.65D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302600440061     Delta-E=       -0.000003196313 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302600440061     IErMin= 4 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 2.83D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.404D-02 0.203D-01 0.258D+00 0.725D+00
 Coeff-En:   0.000D+00 0.000D+00 0.124D+00 0.876D+00
 Coeff:     -0.404D-02 0.203D-01 0.258D+00 0.726D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=2.94D-04 DE=-3.20D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302600885511     Delta-E=       -0.000000445451 Rises=F Damp=F
 DIIS: error= 2.19D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302600885511     IErMin= 5 ErrMin= 2.19D-05
 ErrMax= 2.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 3.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.496D-03-0.117D-01 0.106D+00 0.344D+00 0.561D+00
 Coeff:      0.496D-03-0.117D-01 0.106D+00 0.344D+00 0.561D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.45D-06 MaxDP=8.85D-05 DE=-4.45D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.302601192163     Delta-E=       -0.000000306652 Rises=F Damp=F
 DIIS: error= 8.83D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302601192163     IErMin= 1 ErrMin= 8.83D-06
 ErrMax= 8.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 1.96D-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=3.45D-06 MaxDP=8.85D-05 DE=-3.07D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302601188226     Delta-E=        0.000000003937 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302601192163     IErMin= 1 ErrMin= 8.83D-06
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-09 BMatP= 1.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.614D+00 0.386D+00
 Coeff:      0.614D+00 0.386D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.59D-06 MaxDP=3.87D-05 DE= 3.94D-09 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302601194817     Delta-E=       -0.000000006591 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302601194817     IErMin= 3 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-11 BMatP= 1.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D+00 0.196D+00 0.515D+00
 Coeff:      0.289D+00 0.196D+00 0.515D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=4.02D-06 DE=-6.59D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302601194877     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 4.46D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302601194877     IErMin= 4 ErrMin= 4.46D-07
 ErrMax= 4.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-12 BMatP= 5.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.951D-02 0.160D-01 0.302D+00 0.673D+00
 Coeff:      0.951D-02 0.160D-01 0.302D+00 0.673D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=6.77D-08 MaxDP=1.43D-06 DE=-5.98D-11 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302601194888     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 7.37D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302601194888     IErMin= 5 ErrMin= 7.37D-08
 ErrMax= 7.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-13 BMatP= 9.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-01-0.286D-02 0.114D+00 0.312D+00 0.587D+00
 Coeff:     -0.105D-01-0.286D-02 0.114D+00 0.312D+00 0.587D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.92D-08 MaxDP=3.28D-07 DE=-1.09D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302601194888     Delta-E=       -0.000000000000 Rises=F Damp=F
 DIIS: error= 2.69D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302601194888     IErMin= 6 ErrMin= 2.69D-08
 ErrMax= 2.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-14 BMatP= 4.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.667D-02-0.331D-02 0.284D-01 0.951D-01 0.320D+00 0.567D+00
 Coeff:     -0.667D-02-0.331D-02 0.284D-01 0.951D-01 0.320D+00 0.567D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=6.06D-09 MaxDP=1.01D-07 DE=-3.41D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302601195     A.U. after   11 cycles
            NFock= 11  Conv=0.61D-08     -V/T= 2.0172
 KE= 3.758555210872D+02 PE=-1.776282770164D+03 EE= 5.723179771622D+02
 Leave Link  502 at Wed Apr  4 10:37:17 2018, MaxMem=    52428800 cpu:              22.6 elap:               5.7
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:37:17 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:37:18 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:37:19 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.06010694D-02 1.84933154D-02-6.99409447D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000026353   -0.000021493   -0.000039109
      2        6          -0.000144622   -0.000072871   -0.000010442
      3        6          -0.002741459    0.000324942    0.002932375
      4        6           0.003685344   -0.000686556   -0.006792466
      5        6          -0.000140632   -0.000053566    0.000021504
      6        1           0.000030249    0.000048717    0.000017357
      7        1          -0.000017804   -0.000104995    0.000047850
      8        1           0.000032013    0.000032300   -0.000001145
      9        6           0.001120586    0.000585603    0.008128716
     10        6          -0.001979252   -0.000280877   -0.004156511
     11        1           0.000101206    0.000194198   -0.000117361
     12        1           0.000020162   -0.000005753   -0.000161586
     13        1          -0.000042536    0.000084593    0.000046635
     14        6           0.000013135   -0.000080172    0.000053679
     15        1          -0.000001420    0.000014127   -0.000035543
     16        6          -0.000079920   -0.000045271   -0.000008209
     17        1           0.000052079   -0.000014618    0.000012307
     18        1           0.000003236   -0.000008215   -0.000024426
     19        6           0.000131326    0.000042447    0.000130797
     20        1          -0.000015340    0.000047460   -0.000044421
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008128716 RMS     0.001661290
 Leave Link  716 at Wed Apr  4 10:37:19 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004323423 RMS     0.000686422
 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 = .97666D-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= -2.88D-04 DEPred=-2.70D-04 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 1.97D-01 DXNew= 3.1675D+00 5.9159D-01
 Trust test= 1.07D+00 RLast= 1.97D-01 DXMaxT set to 1.88D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00237   0.01320   0.01679   0.01825   0.01897
     Eigenvalues ---    0.01950   0.01963   0.02108   0.02115   0.02365
     Eigenvalues ---    0.02598   0.02768   0.02881   0.03440   0.04121
     Eigenvalues ---    0.04399   0.13356   0.15021   0.15609   0.15829
     Eigenvalues ---    0.15955   0.16001   0.16008   0.16017   0.16072
     Eigenvalues ---    0.16304   0.18524   0.19924   0.22039   0.22602
     Eigenvalues ---    0.22873   0.24104   0.25001   0.32399   0.33388
     Eigenvalues ---    0.33644   0.33840   0.33915   0.34016   0.34103
     Eigenvalues ---    0.34118   0.34174   0.34246   0.34351   0.35836
     Eigenvalues ---    0.38525   0.40449   0.41421   0.43387   0.45799
     Eigenvalues ---    0.48483   0.56545   0.663471000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-3.49482357D-06.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -2.88D-04 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1005759040D-02 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 9.51D-03 Info=           0 Equed=N FErr=  9.60D-16 BErr=  7.24D-17
 DidBck=F Rises=F RFO-DIIS coefs:    1.03495   -0.03495
 Iteration  1 RMS(Cart)=  0.00135384 RMS(Int)=  0.00000692
 Iteration  2 RMS(Cart)=  0.00000164 RMS(Int)=  0.00000683
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000683
 Iteration  1 RMS(Cart)=  0.00000050 RMS(Int)=  0.00000029
 ITry= 1 IFail=0 DXMaxC= 6.23D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68460   0.00009  -0.00000   0.00017   0.00017   2.68478
    R2        2.83158   0.00013  -0.00000   0.00044   0.00044   2.83202
    R3        2.68592   0.00017  -0.00004   0.00035   0.00031   2.68623
    R4        2.65323   0.00008  -0.00000   0.00021   0.00021   2.65344
    R5        2.07441  -0.00006   0.00002  -0.00020  -0.00018   2.07423
    R6        2.68045   0.00010  -0.00004   0.00019   0.00015   2.68060
    R7        2.07587  -0.00006  -0.00000  -0.00012  -0.00013   2.07574
    R8        2.68054  -0.00004  -0.00008  -0.00008  -0.00015   2.68039
    R9        2.85647   0.00024   0.00020   0.00026   0.00046   2.85693
   R10        2.07577   0.00004  -0.00001   0.00012   0.00011   2.07588
   R11        2.65306   0.00002   0.00005   0.00003   0.00008   2.65314
   R12        2.53164   0.00067  -0.00016   0.00106   0.00090   2.53255
   R13        2.08196   0.00005  -0.00001   0.00021   0.00021   2.08217
   R14        2.07342  -0.00020   0.00001  -0.00045  -0.00045   2.07298
   R15        2.07239   0.00008  -0.00001   0.00021   0.00020   2.07259
   R16        2.07961  -0.00003   0.00000  -0.00009  -0.00008   2.07953
   R17        2.53958   0.00007  -0.00001   0.00016   0.00014   2.53973
   R18        2.07120  -0.00005   0.00001  -0.00016  -0.00015   2.07105
   R19        2.07151   0.00000  -0.00000   0.00002   0.00001   2.07152
   R20        2.07632  -0.00006   0.00001  -0.00018  -0.00017   2.07615
    A1        2.14627   0.00001  -0.00003   0.00016   0.00013   2.14640
    A2        2.05783  -0.00003   0.00004  -0.00029  -0.00025   2.05759
    A3        2.07906   0.00002  -0.00001   0.00013   0.00012   2.07918
    A4        2.11046   0.00001  -0.00000   0.00013   0.00013   2.11058
    A5        2.08978   0.00002  -0.00002   0.00010   0.00008   2.08986
    A6        2.08292  -0.00003   0.00002  -0.00023  -0.00021   2.08271
    A7        2.11133  -0.00002  -0.00006   0.00012   0.00006   2.11139
    A8        2.09131  -0.00008   0.00001  -0.00057  -0.00055   2.09075
    A9        2.08054   0.00010   0.00005   0.00044   0.00049   2.08103
   A10        2.06470   0.00004   0.00013  -0.00032  -0.00020   2.06449
   A11        2.11582   0.00007  -0.00010   0.00017   0.00006   2.11589
   A12        2.10067  -0.00002   0.00010   0.00015   0.00023   2.10091
   A13        2.08611  -0.00003   0.00003  -0.00029  -0.00027   2.08584
   A14        2.10611   0.00004  -0.00005   0.00035   0.00030   2.10641
   A15        2.09091  -0.00001   0.00003  -0.00004  -0.00002   2.09090
   A16        2.16776   0.00032  -0.00004   0.00129   0.00122   2.16898
   A17        2.02074  -0.00021   0.00008  -0.00068  -0.00064   2.02010
   A18        2.09011   0.00011   0.00031  -0.00059  -0.00031   2.08980
   A19        2.12668   0.00014  -0.00005   0.00100   0.00095   2.12763
   A20        2.12464  -0.00001   0.00002  -0.00022  -0.00020   2.12444
   A21        2.03174  -0.00013   0.00004  -0.00079  -0.00075   2.03099
   A22        1.99697  -0.00002  -0.00000  -0.00011  -0.00012   1.99685
   A23        2.21011   0.00003  -0.00001   0.00016   0.00015   2.21026
   A24        2.07611  -0.00001   0.00001  -0.00004  -0.00003   2.07608
   A25        2.14094  -0.00001  -0.00001  -0.00007  -0.00007   2.14087
   A26        2.11560   0.00002   0.00000   0.00015   0.00015   2.11575
   A27        2.02665  -0.00001   0.00001  -0.00008  -0.00007   2.02657
   A28        2.11536  -0.00001  -0.00001   0.00001  -0.00000   2.11535
   A29        2.07868   0.00003  -0.00000   0.00013   0.00013   2.07882
   A30        2.08913  -0.00003   0.00002  -0.00015  -0.00013   2.08900
    D1        3.13967   0.00001  -0.00009   0.00155   0.00146   3.14113
    D2       -0.00889   0.00009   0.00020   0.00037   0.00057  -0.00832
    D3       -0.00874   0.00014   0.00010   0.00116   0.00126  -0.00749
    D4        3.12588   0.00022   0.00039  -0.00002   0.00036   3.12625
    D5        3.13233   0.00005   0.00007   0.00010   0.00017   3.13250
    D6       -0.01124   0.00008   0.00009   0.00103   0.00112  -0.01012
    D7       -0.00236  -0.00008  -0.00012   0.00050   0.00038  -0.00199
    D8        3.13726  -0.00005  -0.00010   0.00143   0.00133   3.13858
    D9        0.00231  -0.00012  -0.00017   0.00023   0.00006   0.00237
   D10       -3.13343  -0.00021  -0.00033   0.00068   0.00036  -3.13307
   D11        3.13736   0.00001   0.00001  -0.00015  -0.00014   3.13722
   D12        0.00161  -0.00008  -0.00014   0.00031   0.00016   0.00177
   D13       -0.00880   0.00026   0.00048  -0.00184  -0.00136  -0.01016
   D14        3.13537   0.00021   0.00033   0.00029   0.00062   3.13599
   D15        3.13973   0.00019   0.00019  -0.00067  -0.00048   3.13925
   D16        0.00072   0.00013   0.00004   0.00146   0.00151   0.00222
   D17        0.03217  -0.00067  -0.00095   0.00108   0.00013   0.03230
   D18        3.10613   0.00083   0.00070   0.00109   0.00178   3.10792
   D19       -3.11199  -0.00062  -0.00081  -0.00104  -0.00185  -3.11383
   D20       -0.03802   0.00088   0.00084  -0.00103  -0.00019  -0.03821
   D21        3.11430   0.00058   0.00077  -0.00115  -0.00038   3.11392
   D22       -0.03849   0.00070   0.00087   0.00030   0.00118  -0.03731
   D23        0.03973  -0.00091  -0.00085  -0.00116  -0.00201   0.03771
   D24       -3.11306  -0.00079  -0.00075   0.00029  -0.00046  -3.11352
   D25        1.04720  -0.00432  -0.00000   0.00000  -0.00000   1.04720
   D26       -2.19758  -0.00194   0.00288   0.00015   0.00303  -2.19455
   D27       -2.16340  -0.00279   0.00169  -0.00001   0.00167  -2.16173
   D28        0.87500  -0.00041   0.00456   0.00014   0.00470   0.87970
   D29        0.02172  -0.00031  -0.00033  -0.00095  -0.00128   0.02045
   D30       -3.12575  -0.00022  -0.00017  -0.00141  -0.00158  -3.12733
   D31       -3.13109  -0.00019  -0.00022   0.00050   0.00028  -3.13082
   D32        0.00462  -0.00010  -0.00007   0.00004  -0.00002   0.00459
   D33       -0.05925   0.00116   0.00165  -0.00177  -0.00011  -0.05936
   D34        3.09990   0.00119   0.00122  -0.00113   0.00010   3.09999
   D35       -3.09380  -0.00129  -0.00131  -0.00193  -0.00324  -3.09704
   D36        0.06535  -0.00126  -0.00174  -0.00129  -0.00303   0.06231
   D37        0.00032   0.00001  -0.00001  -0.00001  -0.00002   0.00030
   D38       -3.14036  -0.00003  -0.00000  -0.00102  -0.00103  -3.14138
   D39        3.13986   0.00003   0.00001   0.00096   0.00097   3.14083
   D40       -0.00082  -0.00001   0.00002  -0.00005  -0.00004  -0.00086
         Item               Value     Threshold  Converged?
 Maximum Force            0.000667     0.000450     NO 
 RMS     Force            0.000098     0.000300     YES
 Maximum Displacement     0.006225     0.001800     NO 
 RMS     Displacement     0.001353     0.001200     NO 
 Predicted change in Energy=-1.737074D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:37:19 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.316129   -1.406925    0.151709
      2          6           0       -0.648077   -0.783107   -0.684718
      3          6           0       -0.713686    0.615404   -0.791845
      4          6           0        0.172378    1.446078   -0.059007
      5          6           0        1.154632    0.827226    0.755892
      6          1           0       -1.348396   -1.400054   -1.262412
      7          1           0       -1.463232    1.077906   -1.448222
      8          1           0        1.867962    1.450988    1.311592
      9          6           0        0.135584    2.950614   -0.202617
     10          6           0       -0.934523    3.709061    0.072477
     11          1           0       -1.893166    3.270750    0.376174
     12          1           0        1.092743    3.430009   -0.463524
     13          1           0       -0.903113    4.802269   -0.010027
     14          6           0        0.426691   -2.894030    0.300796
     15          1           0        1.228818   -3.224855    0.977636
     16          6           0       -0.341985   -3.819491   -0.298290
     17          1           0       -1.157382   -3.558320   -0.982414
     18          1           0       -0.182188   -4.889961   -0.124453
     19          6           0        1.215898   -0.570976    0.867422
     20          1           0        1.974914   -1.032587    1.513831
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420722   0.000000
     3  C    2.457769   1.404141   0.000000
     4  C    2.864384   2.456405   1.418513   0.000000
     5  C    2.461617   2.813945   2.435358   1.418401   0.000000
     6  H    2.184130   1.097634   2.164800   3.444039   3.911454
     7  H    3.449680   2.170434   1.098435   2.177312   3.431351
     8  H    3.452707   3.912401   3.433301   2.180269   1.098509
     9  C    4.375648   3.845415   2.553754   1.511822   2.542828
    10  C    5.267231   4.564533   3.219710   2.522619   3.624444
    11  H    5.178032   4.371441   3.131502   2.790212   3.924801
    12  H    4.937365   4.563959   3.360504   2.224115   2.874941
    13  H    6.329834   5.631755   4.263445   3.524641   4.541135
    14  C    1.498643   2.565611   3.848435   4.362416   3.818999
    15  H    2.195456   3.499756   4.653168   4.899828   4.058822
    16  C    2.540882   3.076142   4.477728   5.296040   4.994310
    17  H    2.843583   2.837221   4.201565   5.259747   5.253582
    18  H    3.529323   4.170996   5.571081   6.346290   5.937030
    19  C    1.421493   2.434860   2.807839   2.452695   1.403981
    20  H    2.178778   3.431609   3.906480   3.444813   2.169387
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.487569   0.000000
     8  H    5.009880   4.341960   0.000000
     9  C    4.717380   2.759489   2.746424   0.000000
    10  C    5.296817   3.084645   3.806339   1.340166   0.000000
    11  H    4.979774   2.884758   4.281661   2.133849   1.096971
    12  H    5.470548   3.610406   2.769211   1.101837   2.115413
    13  H    6.343150   4.031503   4.544955   2.131808   1.096767
    14  C    2.797591   4.733619   4.688086   5.873503   6.745801
    15  H    3.871659   5.625449   4.731124   6.381581   7.319737
    16  C    2.792144   5.154031   5.937468   6.787602   7.560930
    17  H    2.184718   4.669594   6.285566   6.681771   7.346923
    18  H    3.851551   6.245709   6.817109   7.847402   8.634117
    19  C    3.434991   3.906246   2.170441   3.835839   4.855406
    20  H    4.345911   5.004876   2.494090   4.711181   5.746786
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105819   0.000000
    13  H    1.864110   2.464183   0.000000
    14  C    6.587255   6.404786   7.816521   0.000000
    15  H    7.231972   6.810483   8.363930   1.100438   0.000000
    16  C    7.289209   7.391955   8.644807   1.343966   2.109266
    17  H    7.001666   7.359963   8.420785   2.144108   3.105954
    18  H    8.353160   8.423914   9.719678   2.129628   2.445019
    19  C    4.966535   4.218349   5.842250   2.518033   2.656198
    20  H    5.897034   4.960133   6.682120   2.708028   2.377016
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095951   0.000000
    18  H    1.096204   1.860207   0.000000
    19  C    3.786652   4.240115   4.646729   0.000000
    20  H    4.051992   4.735171   4.713428   1.098651   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.62D-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        1.426153    0.220258    0.015580
      2          6           0        0.740493   -1.012842   -0.151111
      3          6           0       -0.659889   -1.052850   -0.245665
      4          6           0       -1.431241    0.134893   -0.165272
      5          6           0       -0.749530    1.370985   -0.026674
      6          1           0        1.310635   -1.948634   -0.214616
      7          1           0       -1.170536   -2.016099   -0.379645
      8          1           0       -1.325778    2.305453    0.011132
      9          6           0       -2.935849    0.103694   -0.309446
     10          6           0       -3.757231   -0.582463    0.497132
     11          1           0       -3.377151   -1.224382    1.301386
     12          1           0       -3.356828    0.770718   -1.078798
     13          1           0       -4.846823   -0.544899    0.377657
     14          6           0        2.917914    0.316258    0.122187
     15          1           0        3.300454    1.341388    0.239388
     16          6           0        3.791693   -0.704358    0.089022
     17          1           0        3.477827   -1.748241   -0.024574
     18          1           0        4.870744   -0.531637    0.175503
     19          6           0        0.650299    1.409915    0.073952
     20          1           0        1.160591    2.375390    0.194339
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.2167737           0.6931460           0.6083736
 Leave Link  202 at Wed Apr  4 10:37:19 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.7497659570 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=      5 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 Wed Apr  4 10:37:19 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:37:20 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:37:20 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000092    0.000020    0.000010 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:37:20 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302600142197    
 DIIS: error= 7.26D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302600142197     IErMin= 1 ErrMin= 7.26D-05
 ErrMax= 7.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-07 BMatP= 8.82D-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=4.47D-05 MaxDP=5.04D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302602779830     Delta-E=       -0.000002637633 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302602779830     IErMin= 2 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 8.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.846D-01 0.108D+01
 Coeff:     -0.846D-01 0.108D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=6.64D-06 MaxDP=1.01D-04 DE=-2.64D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302602797702     Delta-E=       -0.000000017871 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302602797702     IErMin= 2 ErrMin= 1.27D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 1.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-01 0.653D+00 0.407D+00
 Coeff:     -0.598D-01 0.653D+00 0.407D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.10D-06 MaxDP=6.72D-05 DE=-1.79D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302602821194     Delta-E=       -0.000000023492 Rises=F Damp=F
 DIIS: error= 2.93D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302602821194     IErMin= 4 ErrMin= 2.93D-06
 ErrMax= 2.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-10 BMatP= 1.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-01 0.115D+00 0.161D+00 0.737D+00
 Coeff:     -0.122D-01 0.115D+00 0.161D+00 0.737D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=6.72D-07 MaxDP=1.27D-05 DE=-2.35D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302602821728     Delta-E=       -0.000000000534 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302602821728     IErMin= 5 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 5.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-02 0.885D-02 0.551D-01 0.423D+00 0.515D+00
 Coeff:     -0.182D-02 0.885D-02 0.551D-01 0.423D+00 0.515D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.08D-07 MaxDP=5.91D-06 DE=-5.34D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302602821889     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 4.36D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302602821889     IErMin= 6 ErrMin= 4.36D-07
 ErrMax= 4.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-12 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.472D-03-0.822D-02 0.813D-02 0.121D+00 0.250D+00 0.629D+00
 Coeff:      0.472D-03-0.822D-02 0.813D-02 0.121D+00 0.250D+00 0.629D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=8.37D-08 MaxDP=1.47D-06 DE=-1.62D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302602821901     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 1.22D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302602821901     IErMin= 7 ErrMin= 1.22D-07
 ErrMax= 1.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-13 BMatP= 7.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.382D-03-0.444D-02-0.182D-02 0.106D-01 0.558D-01 0.264D+00
 Coeff-Com:  0.675D+00
 Coeff:      0.382D-03-0.444D-02-0.182D-02 0.106D-01 0.558D-01 0.264D+00
 Coeff:      0.675D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=4.93D-07 DE=-1.17D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302602821903     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 6.67D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.302602821903     IErMin= 8 ErrMin= 6.67D-08
 ErrMax= 6.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 5.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-03-0.206D-02-0.185D-02-0.418D-02 0.124D-01 0.109D+00
 Coeff-Com:  0.421D+00 0.466D+00
 Coeff:      0.198D-03-0.206D-02-0.185D-02-0.418D-02 0.124D-01 0.109D+00
 Coeff:      0.421D+00 0.466D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.18D-09 MaxDP=2.13D-07 DE=-1.59D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302602822     A.U. after    8 cycles
            NFock=  8  Conv=0.92D-08     -V/T= 2.0172
 KE= 3.758533621386D+02 PE=-1.776167957346D+03 EE= 5.722622264282D+02
 Leave Link  502 at Wed Apr  4 10:37:26 2018, MaxMem=    52428800 cpu:              23.0 elap:               5.8
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:37:26 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:37:26 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:37:27 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.03486678D-02 1.81499704D-02-7.68376702D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000013803    0.000004690   -0.000001750
      2        6           0.000037500   -0.000002984   -0.000011432
      3        6          -0.002784731    0.000209678    0.003108590
      4        6           0.003324297   -0.000622592   -0.006736605
      5        6           0.000058443   -0.000008684   -0.000029882
      6        1          -0.000021727   -0.000011675   -0.000013051
      7        1           0.000003562   -0.000027425   -0.000014393
      8        1          -0.000009688   -0.000009064    0.000019449
      9        6           0.000760482    0.000861969    0.007955868
     10        6          -0.001340426   -0.000491148   -0.004300555
     11        1           0.000001055    0.000014127    0.000009927
     12        1          -0.000019101    0.000011611    0.000005751
     13        1           0.000001111    0.000002537   -0.000007758
     14        6          -0.000027612    0.000001084   -0.000031135
     15        1           0.000009015    0.000004018    0.000010842
     16        6           0.000034254    0.000040360    0.000015477
     17        1          -0.000017544    0.000006969   -0.000011197
     18        1           0.000000364    0.000004023    0.000008819
     19        6          -0.000004420    0.000007431    0.000001852
     20        1           0.000008968    0.000005078    0.000021183
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007955868 RMS     0.001630173
 Leave Link  716 at Wed Apr  4 10:37:28 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004254278 RMS     0.000669045
 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 = .22832D-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= -1.63D-06 DEPred=-1.74D-06 R= 9.37D-01
 TightC=F SS=  1.41D+00  RLast= 9.55D-03 DXNew= 3.1675D+00 2.8646D-02
 Trust test= 9.37D-01 RLast= 9.55D-03 DXMaxT set to 1.88D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00237   0.01289   0.01682   0.01811   0.01892
     Eigenvalues ---    0.01960   0.02052   0.02112   0.02145   0.02359
     Eigenvalues ---    0.02636   0.02767   0.02880   0.03536   0.04137
     Eigenvalues ---    0.04398   0.13338   0.14441   0.15650   0.15652
     Eigenvalues ---    0.15962   0.16000   0.16011   0.16042   0.16077
     Eigenvalues ---    0.16280   0.18645   0.19430   0.22108   0.22675
     Eigenvalues ---    0.22882   0.24214   0.25038   0.32433   0.33425
     Eigenvalues ---    0.33657   0.33871   0.33915   0.34042   0.34085
     Eigenvalues ---    0.34104   0.34165   0.34339   0.34682   0.35448
     Eigenvalues ---    0.38241   0.40542   0.41390   0.43251   0.45721
     Eigenvalues ---    0.48652   0.56808   0.683871000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-2.73231350D-07.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -1.63D-06 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.2186691656D-03 NUsed= 3 OKEnD=F EnDIS=F
 InvSVX:  RCond= 7.04D-06 Info=           0 Equed=N FErr=  2.27D-15 BErr=  6.29D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.80790    0.20161   -0.00950
 Iteration  1 RMS(Cart)=  0.00038674 RMS(Int)=  0.00000188
 Iteration  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000188
 Iteration  1 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000006
 ITry= 1 IFail=0 DXMaxC= 1.49D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68478  -0.00000  -0.00003  -0.00002  -0.00005   2.68473
    R2        2.83202  -0.00006  -0.00008  -0.00004  -0.00013   2.83190
    R3        2.68623   0.00001  -0.00007   0.00010   0.00003   2.68626
    R4        2.65344  -0.00002  -0.00004   0.00004  -0.00000   2.65344
    R5        2.07423   0.00003   0.00004   0.00002   0.00006   2.07429
    R6        2.68060   0.00001  -0.00004   0.00006   0.00002   2.68062
    R7        2.07574  -0.00001   0.00002  -0.00003  -0.00000   2.07574
    R8        2.68039   0.00001   0.00001   0.00008   0.00009   2.68048
    R9        2.85693   0.00006  -0.00003   0.00020   0.00016   2.85710
   R10        2.07588  -0.00000  -0.00002   0.00002  -0.00000   2.07588
   R11        2.65314  -0.00004  -0.00000  -0.00009  -0.00009   2.65305
   R12        2.53255  -0.00008  -0.00022   0.00011  -0.00011   2.53244
   R13        2.08217  -0.00001  -0.00004   0.00002  -0.00002   2.08215
   R14        2.07298  -0.00000   0.00009  -0.00010  -0.00002   2.07296
   R15        2.07259   0.00000  -0.00004   0.00006   0.00002   2.07261
   R16        2.07953   0.00001   0.00002   0.00001   0.00003   2.07955
   R17        2.53973  -0.00005  -0.00003  -0.00004  -0.00007   2.53965
   R18        2.07105   0.00002   0.00003   0.00002   0.00005   2.07110
   R19        2.07152  -0.00000  -0.00000  -0.00000  -0.00001   2.07152
   R20        2.07615   0.00002   0.00004  -0.00000   0.00003   2.07618
    A1        2.14640  -0.00004  -0.00003  -0.00005  -0.00008   2.14632
    A2        2.05759   0.00005   0.00006   0.00004   0.00010   2.05768
    A3        2.07918  -0.00001  -0.00003   0.00001  -0.00001   2.07916
    A4        2.11058  -0.00001  -0.00002   0.00001  -0.00001   2.11057
    A5        2.08986   0.00001  -0.00002   0.00007   0.00005   2.08991
    A6        2.08271   0.00000   0.00005  -0.00008  -0.00004   2.08268
    A7        2.11139  -0.00005  -0.00003  -0.00002  -0.00005   2.11134
    A8        2.09075  -0.00000   0.00011  -0.00028  -0.00017   2.09059
    A9        2.08103   0.00005  -0.00008   0.00030   0.00022   2.08125
   A10        2.06449   0.00008   0.00007  -0.00005   0.00002   2.06451
   A11        2.11589   0.00008  -0.00004   0.00038   0.00034   2.11622
   A12        2.10091  -0.00008  -0.00002  -0.00034  -0.00037   2.10054
   A13        2.08584   0.00003   0.00006  -0.00005   0.00001   2.08586
   A14        2.10641  -0.00004  -0.00007   0.00009   0.00002   2.10643
   A15        2.09090   0.00001   0.00001  -0.00005  -0.00004   2.09085
   A16        2.16898   0.00010  -0.00025   0.00045   0.00020   2.16918
   A17        2.02010  -0.00006   0.00014  -0.00014  -0.00000   2.02010
   A18        2.08980   0.00016   0.00015  -0.00030  -0.00016   2.08964
   A19        2.12763   0.00002  -0.00020   0.00034   0.00014   2.12777
   A20        2.12444  -0.00001   0.00004  -0.00012  -0.00008   2.12436
   A21        2.03099  -0.00001   0.00015  -0.00021  -0.00006   2.03093
   A22        1.99685   0.00000   0.00002  -0.00002   0.00000   1.99685
   A23        2.21026  -0.00003  -0.00003  -0.00006  -0.00009   2.21016
   A24        2.07608   0.00002   0.00001   0.00009   0.00009   2.07617
   A25        2.14087   0.00000   0.00001  -0.00001   0.00000   2.14087
   A26        2.11575  -0.00001  -0.00003  -0.00001  -0.00003   2.11571
   A27        2.02657   0.00001   0.00002   0.00001   0.00003   2.02660
   A28        2.11535  -0.00002  -0.00000  -0.00008  -0.00008   2.11527
   A29        2.07882   0.00002  -0.00003   0.00013   0.00010   2.07892
   A30        2.08900  -0.00000   0.00003  -0.00005  -0.00002   2.08898
    D1        3.14113  -0.00002  -0.00031  -0.00012  -0.00042   3.14070
    D2       -0.00832   0.00008  -0.00006   0.00005  -0.00001  -0.00833
    D3       -0.00749   0.00011  -0.00021  -0.00013  -0.00035  -0.00783
    D4        3.12625   0.00021   0.00004   0.00003   0.00007   3.12632
    D5        3.13250   0.00007  -0.00001   0.00010   0.00009   3.13259
    D6       -0.01012   0.00007  -0.00019   0.00013  -0.00006  -0.01018
    D7       -0.00199  -0.00007  -0.00011   0.00011   0.00001  -0.00198
    D8        3.13858  -0.00007  -0.00028   0.00014  -0.00014   3.13844
    D9        0.00237  -0.00012  -0.00006  -0.00011  -0.00016   0.00221
   D10       -3.13307  -0.00022  -0.00016  -0.00010  -0.00026  -3.13333
   D11        3.13722   0.00001   0.00003  -0.00012  -0.00009   3.13713
   D12        0.00177  -0.00009  -0.00007  -0.00011  -0.00018   0.00159
   D13       -0.01016   0.00030   0.00039   0.00018   0.00057  -0.00960
   D14        3.13599   0.00019  -0.00003   0.00003  -0.00000   3.13599
   D15        3.13925   0.00020   0.00014   0.00001   0.00015   3.13941
   D16        0.00222   0.00009  -0.00028  -0.00014  -0.00041   0.00181
   D17        0.03230  -0.00068  -0.00028   0.00002  -0.00027   0.03203
   D18        3.10792   0.00077  -0.00015  -0.00026  -0.00041   3.10751
   D19       -3.11383  -0.00058   0.00014   0.00016   0.00030  -3.11354
   D20       -0.03821   0.00088   0.00027  -0.00011   0.00015  -0.03806
   D21        3.11392   0.00059   0.00028   0.00023   0.00051   3.11444
   D22       -0.03731   0.00067   0.00001  -0.00025  -0.00024  -0.03755
   D23        0.03771  -0.00086   0.00015   0.00047   0.00062   0.03834
   D24       -3.11352  -0.00078  -0.00011  -0.00001  -0.00013  -3.11365
   D25        1.04720  -0.00425   0.00000   0.00000  -0.00000   1.04720
   D26       -2.19455  -0.00197   0.00020   0.00021   0.00041  -2.19415
   D27       -2.16173  -0.00276   0.00014  -0.00027  -0.00013  -2.16186
   D28        0.87970  -0.00047   0.00034  -0.00006   0.00028   0.87998
   D29        0.02045  -0.00028   0.00016   0.00030   0.00046   0.02090
   D30       -3.12733  -0.00018   0.00026   0.00029   0.00055  -3.12678
   D31       -3.13082  -0.00020  -0.00011  -0.00018  -0.00030  -3.13111
   D32        0.00459  -0.00010  -0.00001  -0.00019  -0.00020   0.00439
   D33       -0.05936   0.00119   0.00047  -0.00003   0.00044  -0.05892
   D34        3.09999   0.00119   0.00031  -0.00002   0.00029   3.10028
   D35       -3.09704  -0.00117   0.00027  -0.00026   0.00001  -3.09704
   D36        0.06231  -0.00117   0.00011  -0.00025  -0.00014   0.06217
   D37        0.00030  -0.00000   0.00000   0.00002   0.00002   0.00032
   D38       -3.14138   0.00001   0.00020   0.00003   0.00022  -3.14116
   D39        3.14083  -0.00000  -0.00018   0.00005  -0.00013   3.14069
   D40       -0.00086   0.00000   0.00001   0.00006   0.00007  -0.00079
         Item               Value     Threshold  Converged?
 Maximum Force            0.000082     0.000450     YES
 RMS     Force            0.000023     0.000300     YES
 Maximum Displacement     0.001493     0.001800     YES
 RMS     Displacement     0.000387     0.001200     YES
 Predicted change in Energy=-1.313496D-07
 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 =   -0.0001              !
 ! 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)                  1.5118         -DE/DX =    0.0001              !
 ! R10   R(5,8)                  1.0985         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.404          -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3402         -DE/DX =   -0.0001              !
 ! 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)                1.344          -DE/DX =   -0.0001              !
 ! 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)             122.9797         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8909         -DE/DX =    0.0001              !
 ! A3    A(14,1,19)            119.1281         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.9275         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7402         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3308         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9737         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.7912         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.2345         -DE/DX =    0.0001              !
 ! A10   A(3,4,5)              118.2867         -DE/DX =    0.0001              !
 ! A11   A(3,4,9)              121.2314         -DE/DX =    0.0001              !
 ! A12   A(5,4,9)              120.3731         -DE/DX =   -0.0001              !
 ! A13   A(4,5,8)              119.51           -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.6882         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7995         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             124.2733         -DE/DX =    0.0001              !
 ! A17   A(4,9,12)             115.7434         -DE/DX =   -0.0001              !
 ! A18   A(10,9,12)            119.7368         -DE/DX =    0.0002              !
 ! A19   A(9,10,11)            121.9042         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.7214         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.3671         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.411          -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6383         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9506         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6626         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2234         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.114          -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.2008         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1075         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6908         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           179.9734         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)            -0.4768         -DE/DX =    0.0001              !
 ! D3    D(19,1,2,3)            -0.4289         -DE/DX =    0.0001              !
 ! D4    D(19,1,2,6)           179.1208         -DE/DX =    0.0002              !
 ! D5    D(2,1,14,15)          179.4791         -DE/DX =    0.0001              !
 ! D6    D(2,1,14,16)           -0.5796         -DE/DX =    0.0001              !
 ! D7    D(19,1,14,15)          -0.1138         -DE/DX =   -0.0001              !
 ! D8    D(19,1,14,16)         179.8275         -DE/DX =   -0.0001              !
 ! D9    D(2,1,19,5)             0.1358         -DE/DX =   -0.0001              !
 ! D10   D(2,1,19,20)         -179.5119         -DE/DX =   -0.0002              !
 ! D11   D(14,1,19,5)          179.7494         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.1017         -DE/DX =   -0.0001              !
 ! D13   D(1,2,3,4)             -0.5824         -DE/DX =    0.0003              !
 ! D14   D(1,2,3,7)            179.6788         -DE/DX =    0.0002              !
 ! D15   D(6,2,3,4)            179.866          -DE/DX =    0.0002              !
 ! D16   D(6,2,3,7)              0.1273         -DE/DX =    0.0001              !
 ! D17   D(2,3,4,5)              1.8504         -DE/DX =   -0.0007              !
 ! D18   D(2,3,4,9)            178.0706         -DE/DX =    0.0008              !
 ! D19   D(7,3,4,5)           -178.4094         -DE/DX =   -0.0006              !
 ! D20   D(7,3,4,9)             -2.1892         -DE/DX =    0.0009              !
 ! D21   D(3,4,5,8)            178.4147         -DE/DX =    0.0006              !
 ! D22   D(3,4,5,19)            -2.1377         -DE/DX =    0.0007              !
 ! D23   D(9,4,5,8)              2.1609         -DE/DX =   -0.0009              !
 ! D24   D(9,4,5,19)          -178.3916         -DE/DX =   -0.0008              !
 ! D25   D(3,4,9,10)            60.0001         -DE/DX =   -0.0043              !
 ! D26   D(3,4,9,12)          -125.7386         -DE/DX =   -0.002               !
 ! D27   D(5,4,9,10)          -123.8579         -DE/DX =   -0.0028              !
 ! D28   D(5,4,9,12)            50.4034         -DE/DX =   -0.0005              !
 ! D29   D(4,5,19,1)             1.1715         -DE/DX =   -0.0003              !
 ! D30   D(4,5,19,20)         -179.1829         -DE/DX =   -0.0002              !
 ! D31   D(8,5,19,1)          -179.3826         -DE/DX =   -0.0002              !
 ! D32   D(8,5,19,20)            0.2631         -DE/DX =   -0.0001              !
 ! D33   D(4,9,10,11)           -3.4012         -DE/DX =    0.0012              !
 ! D34   D(4,9,10,13)          177.6166         -DE/DX =    0.0012              !
 ! D35   D(12,9,10,11)        -177.4474         -DE/DX =   -0.0012              !
 ! D36   D(12,9,10,13)           3.5704         -DE/DX =   -0.0012              !
 ! D37   D(1,14,16,17)           0.0171         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)        -179.988          -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)        179.9561         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)         -0.0491         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02741749 RMS(Int)=  0.04690342
 Iteration  2 RMS(Cart)=  0.01276514 RMS(Int)=  0.04412647
 Iteration  3 RMS(Cart)=  0.00575950 RMS(Int)=  0.04312185
 Iteration  4 RMS(Cart)=  0.00261824 RMS(Int)=  0.04272163
 Iteration  5 RMS(Cart)=  0.00119301 RMS(Int)=  0.04255143
 Iteration  6 RMS(Cart)=  0.00054412 RMS(Int)=  0.04247638
 Iteration  7 RMS(Cart)=  0.00024827 RMS(Int)=  0.04244267
 Iteration  8 RMS(Cart)=  0.00011330 RMS(Int)=  0.04242740
 Iteration  9 RMS(Cart)=  0.00005171 RMS(Int)=  0.04242045
 Iteration 10 RMS(Cart)=  0.00002360 RMS(Int)=  0.04241728
 Iteration 11 RMS(Cart)=  0.00001077 RMS(Int)=  0.04241584
 Iteration 12 RMS(Cart)=  0.00000492 RMS(Int)=  0.04241518
 Iteration 13 RMS(Cart)=  0.00000224 RMS(Int)=  0.04241488
 Iteration 14 RMS(Cart)=  0.00000102 RMS(Int)=  0.04241474
 Iteration 15 RMS(Cart)=  0.00000047 RMS(Int)=  0.04241468
 Iteration  1 RMS(Cart)=  0.02812921 RMS(Int)=  0.03020725
 Iteration  2 RMS(Cart)=  0.02857609 RMS(Int)=  0.02813791
 Iteration  3 RMS(Cart)=  0.02588855 RMS(Int)=  0.03196042
 Iteration  4 RMS(Cart)=  0.01433862 RMS(Int)=  0.03580332
 Iteration  5 RMS(Cart)=  0.00785885 RMS(Int)=  0.03826006
 Iteration  6 RMS(Cart)=  0.00428276 RMS(Int)=  0.03968032
 Iteration  7 RMS(Cart)=  0.00232668 RMS(Int)=  0.04047288
 Iteration  8 RMS(Cart)=  0.00126188 RMS(Int)=  0.04090846
 Iteration  9 RMS(Cart)=  0.00068375 RMS(Int)=  0.04114609
 Iteration 10 RMS(Cart)=  0.00037031 RMS(Int)=  0.04127526
 Iteration 11 RMS(Cart)=  0.00020050 RMS(Int)=  0.04134533
 Iteration 12 RMS(Cart)=  0.00010854 RMS(Int)=  0.04138330
 Iteration 13 RMS(Cart)=  0.00005876 RMS(Int)=  0.04140387
 Iteration 14 RMS(Cart)=  0.00003181 RMS(Int)=  0.04141500
 Iteration 15 RMS(Cart)=  0.00001722 RMS(Int)=  0.04142103
 Iteration 16 RMS(Cart)=  0.00000932 RMS(Int)=  0.04142429
 Iteration 17 RMS(Cart)=  0.00000504 RMS(Int)=  0.04142606
 Iteration 18 RMS(Cart)=  0.00000273 RMS(Int)=  0.04142702
 Iteration 19 RMS(Cart)=  0.00000148 RMS(Int)=  0.04142753
 Iteration 20 RMS(Cart)=  0.00000080 RMS(Int)=  0.04142781
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:37:28 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.284096   -1.416348    0.150150
      2          6           0       -0.642207   -0.834261   -0.752686
      3          6           0       -0.741023    0.559930   -0.887515
      4          6           0        0.039275    1.441664   -0.090904
      5          6           0        1.025550    0.852559    0.745418
      6          1           0       -1.280355   -1.480525   -1.369593
      7          1           0       -1.447345    0.984189   -1.614452
      8          1           0        1.710552    1.503065    1.306204
      9          6           0        0.051399    2.931007   -0.353842
     10          6           0       -0.811934    3.785449    0.224236
     11          1           0       -1.695329    3.437356    0.780143
     12          1           0        0.993916    3.361573   -0.730383
     13          1           0       -0.681568    4.872558    0.152763
     14          6           0        0.430516   -2.896778    0.331385
     15          1           0        1.204385   -3.191916    1.056246
     16          6           0       -0.277030   -3.854843   -0.291631
     17          1           0       -1.061765   -3.629745   -1.023140
     18          1           0       -0.095342   -4.917034   -0.090333
     19          6           0        1.122743   -0.540844    0.887983
     20          1           0        1.871466   -0.967055    1.569948
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.418441   0.000000
     3  C    2.456276   1.404177   0.000000
     4  C    2.878589   2.466213   1.421586   0.000000
     5  C    2.460089   2.805546   2.423403   1.420992   0.000000
     6  H    2.182027   1.097936   2.164887   3.451906   3.903044
     7  H    3.445909   2.167406   1.098783   2.177274   3.420749
     8  H    3.448799   3.903536   3.422298   2.179185   1.098575
     9  C    4.382654   3.849339   2.556315   1.512424   2.545052
    10  C    5.316528   4.724924   3.412476   2.513405   3.499975
    11  H    5.279532   4.658899   3.459965   2.783947   3.753074
    12  H    4.909961   4.503600   3.299076   2.237482   2.911038
    13  H    6.362614   5.778336   4.436719   3.514260   4.407481
    14  C    1.498652   2.565136   3.847993   4.376468   3.818772
    15  H    2.195582   3.498667   4.651791   4.913603   4.060341
    16  C    2.540923   3.077311   4.478905   5.309739   4.993177
    17  H    2.843779   2.839702   4.204122   5.272622   5.251260
    18  H    3.529391   4.172146   5.572211   6.360122   5.936588
    19  C    1.419238   2.427537   2.799593   2.462206   1.404045
    20  H    2.176565   3.425027   3.898192   3.452141   2.169428
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.482469   0.000000
     8  H    5.000722   4.332641   0.000000
     9  C    4.718785   2.761426   2.747281   0.000000
    10  C    5.521793   3.410511   3.569715   1.345210   0.000000
    11  H    5.383225   3.437093   3.951992   2.143214   1.100267
    12  H    5.387653   3.520410   2.848737   1.102501   2.086161
    13  H    6.560318   4.339226   4.290238   2.136237   1.097228
    14  C    2.797531   4.730174   4.684804   5.880166   6.797597
    15  H    3.871368   5.621757   4.728798   6.388107   7.310363
    16  C    2.793931   5.151283   5.933864   6.794078   7.676347
    17  H    2.187912   4.667623   6.281507   6.688091   7.523528
    18  H    3.853616   6.243018   6.813900   7.853834   8.737601
    19  C    3.428488   3.897853   2.167485   3.839747   4.785431
    20  H    4.340337   4.996225   2.489367   4.712589   5.621199
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.085364   0.000000
    13  H    1.865776   2.422864   0.000000
    14  C    6.696406   6.372733   7.850555   0.000000
    15  H    7.240982   6.795922   8.331197   1.100638   0.000000
    16  C    7.505760   7.340604   8.748066   1.344120   2.109701
    17  H    7.321007   7.293151   8.591650   2.144500   3.106603
    18  H    8.550643   8.374453   9.810140   2.129743   2.445397
    19  C    4.876395   4.226649   5.753347   2.517818   2.657661
    20  H    5.722294   4.979823   6.528972   2.708174   2.378842
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096168   0.000000
    18  H    1.096257   1.860434   0.000000
    19  C    3.785954   4.238606   4.646705   0.000000
    20  H    4.052262   4.734751   4.714573   1.098780   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        1.430536    0.225089    0.015162
      2          6           0        0.795132   -1.036131   -0.117355
      3          6           0       -0.602295   -1.134566   -0.213373
      4          6           0       -1.436692    0.013184   -0.127584
      5          6           0       -0.790597    1.278054   -0.084187
      6          1           0        1.402771   -1.949415   -0.163740
      7          1           0       -1.067193   -2.121627   -0.343390
      8          1           0       -1.399587    2.191990   -0.111018
      9          6           0       -2.922275   -0.076801   -0.396607
     10          6           0       -3.827736   -0.336155    0.563844
     11          1           0       -3.534002   -0.679750    1.566964
     12          1           0       -3.295025    0.430084   -1.301943
     13          1           0       -4.904970   -0.231633    0.383428
     14          6           0        2.916841    0.385784    0.120201
     15          1           0        3.256904    1.429468    0.200724
     16          6           0        3.831564   -0.599058    0.125313
     17          1           0        3.560771   -1.658527    0.049288
     18          1           0        4.902472   -0.379409    0.207108
     19          6           0        0.605935    1.380189    0.018803
     20          1           0        1.075385    2.371272    0.087279
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3903228           0.6800788           0.6052797
 Leave Link  202 at Wed Apr  4 10:37:28 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.1232937478 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=      5 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 Wed Apr  4 10:37:28 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:37:28 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:37:28 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999166    0.040557    0.001755   -0.004474 Ang=   4.68 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:37:28 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.230992458684    
 DIIS: error= 2.13D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.230992458684     IErMin= 1 ErrMin= 2.13D-02
 ErrMax= 2.13D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 1.95D-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
 Gap=     0.510 Goal=   None    Shift=    0.000
 GapD=    0.510 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=6.91D-03 MaxDP=9.53D-02              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.293344203710     Delta-E=       -0.062351745026 Rises=F Damp=F
 DIIS: error= 2.41D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.293344203710     IErMin= 2 ErrMin= 2.41D-03
 ErrMax= 2.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 1.95D-02
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02
 Coeff-Com: -0.976D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.952D-01 0.110D+01
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=8.35D-04 MaxDP=1.21D-02 DE=-6.24D-02 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.294228824599     Delta-E=       -0.000884620889 Rises=F Damp=F
 DIIS: error= 9.09D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.294228824599     IErMin= 3 ErrMin= 9.09D-04
 ErrMax= 9.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-05 BMatP= 2.69D-04
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.09D-03
 Coeff-Com: -0.384D-01 0.388D+00 0.651D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.380D-01 0.384D+00 0.654D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=2.61D-04 MaxDP=5.66D-03 DE=-8.85D-04 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.294259890820     Delta-E=       -0.000031066221 Rises=F Damp=F
 DIIS: error= 7.52D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.294259890820     IErMin= 4 ErrMin= 7.52D-04
 ErrMax= 7.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 4.80D-05
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.52D-03
 Coeff-Com: -0.596D-02 0.373D-01 0.431D+00 0.537D+00
 Coeff-En:   0.000D+00 0.000D+00 0.371D+00 0.629D+00
 Coeff:     -0.591D-02 0.370D-01 0.431D+00 0.538D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=1.17D-04 MaxDP=2.79D-03 DE=-3.11D-05 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.294296318267     Delta-E=       -0.000036427447 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.294296318267     IErMin= 5 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-07 BMatP= 2.81D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com: -0.144D-02 0.419D-02 0.182D+00 0.252D+00 0.564D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.144D-02 0.418D-02 0.181D+00 0.252D+00 0.564D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=2.57D-05 MaxDP=6.10D-04 DE=-3.64D-05 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.294296972527     Delta-E=       -0.000000654260 Rises=F Damp=F
 DIIS: error= 5.88D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.294296972527     IErMin= 6 ErrMin= 5.88D-05
 ErrMax= 5.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 6.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.763D-03-0.811D-02-0.561D-02 0.579D-02 0.355D+00 0.652D+00
 Coeff:      0.763D-03-0.811D-02-0.561D-02 0.579D-02 0.355D+00 0.652D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=2.01D-04 DE=-6.54D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.294297210025     Delta-E=       -0.000000237498 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.294297210025     IErMin= 7 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.515D-03-0.491D-02-0.121D-01-0.933D-02 0.179D+00 0.374D+00
 Coeff-Com:  0.473D+00
 Coeff:      0.515D-03-0.491D-02-0.121D-01-0.933D-02 0.179D+00 0.374D+00
 Coeff:      0.473D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=3.01D-06 MaxDP=6.05D-05 DE=-2.37D-07 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.294297229413     Delta-E=       -0.000000019387 Rises=F Damp=F
 DIIS: error= 2.90D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.294297229413     IErMin= 8 ErrMin= 2.90D-06
 ErrMax= 2.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 1.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-03-0.174D-02-0.516D-02-0.477D-02 0.601D-01 0.127D+00
 Coeff-Com:  0.221D+00 0.604D+00
 Coeff:      0.188D-03-0.174D-02-0.516D-02-0.477D-02 0.601D-01 0.127D+00
 Coeff:      0.221D+00 0.604D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=5.80D-07 MaxDP=1.10D-05 DE=-1.94D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.294297230025     Delta-E=       -0.000000000613 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.294297230025     IErMin= 9 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 5.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-04-0.521D-03-0.166D-02-0.166D-02 0.172D-01 0.356D-01
 Coeff-Com:  0.754D-01 0.306D+00 0.570D+00
 Coeff:      0.574D-04-0.521D-03-0.166D-02-0.166D-02 0.172D-01 0.356D-01
 Coeff:      0.754D-01 0.306D+00 0.570D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=2.03D-07 MaxDP=6.33D-06 DE=-6.13D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.294297230082     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 4.39D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -382.294297230082     IErMin=10 ErrMin= 4.39D-07
 ErrMax= 4.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 5.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.814D-05-0.687D-04-0.261D-03-0.309D-03 0.181D-02 0.318D-02
 Coeff-Com:  0.130D-01 0.975D-01 0.356D+00 0.530D+00
 Coeff:      0.814D-05-0.687D-04-0.261D-03-0.309D-03 0.181D-02 0.318D-02
 Coeff:      0.130D-01 0.975D-01 0.356D+00 0.530D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=7.83D-08 MaxDP=2.14D-06 DE=-5.64D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.294297230092     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 6.38D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -382.294297230092     IErMin=11 ErrMin= 6.38D-08
 ErrMax= 6.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 1.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.765D-06 0.851D-05 0.200D-04 0.464D-05-0.464D-03-0.112D-02
 Coeff-Com: -0.752D-03 0.133D-01 0.821D-01 0.180D+00 0.727D+00
 Coeff:     -0.765D-06 0.851D-05 0.200D-04 0.464D-05-0.464D-03-0.112D-02
 Coeff:     -0.752D-03 0.133D-01 0.821D-01 0.180D+00 0.727D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=3.28D-07 DE=-1.05D-11 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.294297230094     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 3.49D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -382.294297230094     IErMin=12 ErrMin= 3.49D-08
 ErrMax= 3.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-14 BMatP= 2.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-05 0.118D-04 0.375D-04 0.335D-04-0.449D-03-0.957D-03
 Coeff-Com: -0.180D-02-0.234D-02 0.109D-01 0.489D-01 0.417D+00 0.529D+00
 Coeff:     -0.125D-05 0.118D-04 0.375D-04 0.335D-04-0.449D-03-0.957D-03
 Coeff:     -0.180D-02-0.234D-02 0.109D-01 0.489D-01 0.417D+00 0.529D+00
 Gap=     0.212 Goal=   None    Shift=    0.000
 RMSDP=5.98D-09 MaxDP=1.40D-07 DE=-1.36D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.294297230     A.U. after   12 cycles
            NFock= 12  Conv=0.60D-08     -V/T= 2.0171
 KE= 3.758626044476D+02 PE=-1.774942730387D+03 EE= 5.716625349615D+02
 Leave Link  502 at Wed Apr  4 10:37:37 2018, MaxMem=    52428800 cpu:              34.1 elap:               8.6
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:37:37 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:37:37 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:37:39 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-5.91142746D-02 5.67015866D-02-1.11369510D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000074275   -0.001024552    0.000014621
      2        6          -0.001272583    0.000189130   -0.000969675
      3        6          -0.006712268    0.003223976    0.004847798
      4        6           0.012822985   -0.013726431   -0.023587460
      5        6          -0.003031701    0.004154515    0.005012586
      6        1           0.000146550    0.000312781   -0.000068379
      7        1          -0.000610848   -0.000294886    0.000404642
      8        1          -0.000138683   -0.000039977    0.000702333
      9        6           0.003664969    0.013486445    0.032383941
     10        6          -0.004703438   -0.003979269   -0.006411550
     11        1           0.001029899    0.000827585   -0.002393551
     12        1          -0.001463674   -0.004220225   -0.009616287
     13        1          -0.000548965   -0.000009829   -0.000927164
     14        6          -0.000088513   -0.000269930   -0.000000165
     15        1          -0.000091630    0.000032117   -0.000093873
     16        6           0.000048789    0.000259881    0.000103956
     17        1           0.000069450    0.000006541    0.000124755
     18        1           0.000016497    0.000029789   -0.000028716
     19        6           0.000628921    0.000678398    0.000649744
     20        1           0.000159968    0.000363940   -0.000147557
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.032383941 RMS     0.006442662
 Leave Link  716 at Wed Apr  4 10:37:39 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010236518 RMS     0.002324725
 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 = .17025D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00237   0.01328   0.01682   0.01829   0.01906
     Eigenvalues ---    0.01962   0.02051   0.02113   0.02148   0.02475
     Eigenvalues ---    0.02642   0.02776   0.02882   0.03540   0.04136
     Eigenvalues ---    0.04388   0.13037   0.14394   0.15392   0.15643
     Eigenvalues ---    0.15960   0.16000   0.16009   0.16036   0.16049
     Eigenvalues ---    0.16273   0.18550   0.19117   0.22106   0.22589
     Eigenvalues ---    0.22751   0.24121   0.25004   0.32429   0.33423
     Eigenvalues ---    0.33657   0.33871   0.33914   0.34042   0.34084
     Eigenvalues ---    0.34104   0.34165   0.34338   0.34678   0.35445
     Eigenvalues ---    0.38144   0.40485   0.41370   0.43241   0.45686
     Eigenvalues ---    0.48646   0.56808   0.683791000.000001000.00000
     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=-6.75455088D-03 EMin= 2.37155220D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05136010 RMS(Int)=  0.01474047
 Iteration  2 RMS(Cart)=  0.02260067 RMS(Int)=  0.00172572
 Iteration  3 RMS(Cart)=  0.00061296 RMS(Int)=  0.00162969
 Iteration  4 RMS(Cart)=  0.00000131 RMS(Int)=  0.00162969
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00162969
 Iteration  1 RMS(Cart)=  0.00029326 RMS(Int)=  0.00015572
 Iteration  2 RMS(Cart)=  0.00016099 RMS(Int)=  0.00017393
 Iteration  3 RMS(Cart)=  0.00008839 RMS(Int)=  0.00019661
 Iteration  4 RMS(Cart)=  0.00004853 RMS(Int)=  0.00021168
 Iteration  5 RMS(Cart)=  0.00002664 RMS(Int)=  0.00022057
 Iteration  6 RMS(Cart)=  0.00001463 RMS(Int)=  0.00022561
 Iteration  7 RMS(Cart)=  0.00000803 RMS(Int)=  0.00022842
 Iteration  8 RMS(Cart)=  0.00000441 RMS(Int)=  0.00022998
 Iteration  9 RMS(Cart)=  0.00000242 RMS(Int)=  0.00023084
 Iteration 10 RMS(Cart)=  0.00000133 RMS(Int)=  0.00023131
 Iteration 11 RMS(Cart)=  0.00000073 RMS(Int)=  0.00023157
 ITry= 1 IFail=0 DXMaxC= 4.15D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68047   0.00194   0.00000   0.00164   0.00148   2.68195
    R2        2.83204  -0.00005   0.00000  -0.00035  -0.00035   2.83170
    R3        2.68197   0.00205   0.00000   0.00692   0.00676   2.68873
    R4        2.65351  -0.00029   0.00000   0.00357   0.00357   2.65708
    R5        2.07480  -0.00023   0.00000  -0.00007  -0.00007   2.07473
    R6        2.68641  -0.00137   0.00000  -0.00850  -0.00834   2.67807
    R7        2.07640   0.00001   0.00000  -0.00059  -0.00059   2.07581
    R8        2.68529  -0.00157   0.00000  -0.00402  -0.00385   2.68143
    R9        2.85807   0.00373   0.00000   0.02357   0.02357   2.88163
   R10        2.07601   0.00025   0.00000   0.00045   0.00045   2.07646
   R11        2.65326  -0.00035   0.00000  -0.00165  -0.00165   2.65161
   R12        2.54208  -0.00348   0.00000  -0.01281  -0.01281   2.52927
   R13        2.08342   0.00038   0.00000   0.00190   0.00190   2.08532
   R14        2.07920  -0.00230   0.00000  -0.00776  -0.00776   2.07144
   R15        2.07346  -0.00001   0.00000   0.00071   0.00071   2.07417
   R16        2.07990  -0.00013   0.00000  -0.00016  -0.00016   2.07975
   R17        2.54002  -0.00037   0.00000  -0.00167  -0.00167   2.53835
   R18        2.07146  -0.00013   0.00000   0.00007   0.00007   2.07152
   R19        2.07163  -0.00003   0.00000  -0.00017  -0.00017   2.07146
   R20        2.07639  -0.00012   0.00000  -0.00015  -0.00015   2.07624
    A1        2.14857  -0.00029   0.00000  -0.00223  -0.00211   2.14646
    A2        2.05290   0.00055   0.00000   0.00530   0.00495   2.05785
    A3        2.08149  -0.00024   0.00000  -0.00278  -0.00265   2.07884
    A4        2.11125  -0.00059   0.00000  -0.00114  -0.00131   2.10994
    A5        2.08938   0.00054   0.00000   0.00355   0.00360   2.09298
    A6        2.08240   0.00006   0.00000  -0.00219  -0.00214   2.08026
    A7        2.12164  -0.00166   0.00000  -0.00955  -0.00938   2.11226
    A8        2.08534   0.00048   0.00000  -0.00186  -0.00195   2.08338
    A9        2.07611   0.00118   0.00000   0.01148   0.01139   2.08750
   A10        2.04164   0.00418   0.00000   0.02296   0.02129   2.06293
   A11        2.11503  -0.00001   0.00000   0.00949   0.00708   2.12211
   A12        2.10018  -0.00302   0.00000  -0.00594  -0.00849   2.09169
   A13        2.08029   0.00125   0.00000   0.00589   0.00578   2.08607
   A14        2.11675  -0.00194   0.00000  -0.00919  -0.00897   2.10778
   A15        2.08593   0.00070   0.00000   0.00329   0.00319   2.08912
   A16        2.14793   0.00462   0.00000   0.03529   0.02736   2.17530
   A17        2.03846  -0.00569   0.00000  -0.00988  -0.01822   2.02025
   A18        2.03461   0.00464   0.00000   0.05111   0.04355   2.07816
   A19        2.13111   0.00012   0.00000   0.00421   0.00419   2.13530
   A20        2.12359  -0.00013   0.00000  -0.00167  -0.00169   2.12190
   A21        2.02836  -0.00002   0.00000  -0.00271  -0.00273   2.02563
   A22        1.99679   0.00006   0.00000  -0.00021  -0.00021   1.99658
   A23        2.21009  -0.00012   0.00000  -0.00191  -0.00191   2.20819
   A24        2.07630   0.00005   0.00000   0.00212   0.00212   2.07842
   A25        2.14099  -0.00005   0.00000  -0.00056  -0.00056   2.14042
   A26        2.11563   0.00002   0.00000   0.00018   0.00018   2.11581
   A27        2.02657   0.00002   0.00000   0.00039   0.00039   2.02695
   A28        2.11591  -0.00025   0.00000  -0.00137  -0.00152   2.11438
   A29        2.07835   0.00050   0.00000   0.00276   0.00282   2.08116
   A30        2.08880  -0.00025   0.00000  -0.00124  -0.00118   2.08762
    D1       -3.14066  -0.00004   0.00000  -0.00367  -0.00372   3.13880
    D2       -0.01817   0.00026   0.00000   0.01011   0.01013  -0.00804
    D3       -0.02242   0.00058   0.00000   0.01080   0.01070  -0.01172
    D4        3.10007   0.00089   0.00000   0.02458   0.02455   3.12462
    D5        3.12423   0.00027   0.00000   0.00682   0.00677   3.13099
    D6       -0.01854   0.00026   0.00000   0.00717   0.00711  -0.01142
    D7        0.00635  -0.00037   0.00000  -0.00797  -0.00792  -0.00157
    D8       -3.13642  -0.00039   0.00000  -0.00763  -0.00757   3.13920
    D9        0.01684  -0.00048   0.00000  -0.01245  -0.01243   0.00440
   D10       -3.10724  -0.00089   0.00000  -0.02283  -0.02267  -3.12992
   D11        3.13601   0.00012   0.00000   0.00145   0.00142   3.13742
   D12        0.01193  -0.00029   0.00000  -0.00893  -0.00883   0.00310
   D13       -0.04520   0.00110   0.00000   0.03040   0.03033  -0.01487
   D14        3.11207   0.00094   0.00000   0.02471   0.02481   3.13689
   D15        3.11542   0.00079   0.00000   0.01661   0.01651   3.13193
   D16       -0.01049   0.00064   0.00000   0.01093   0.01100   0.00051
   D17        0.11425  -0.00241   0.00000  -0.06572  -0.06646   0.04779
   D18        3.01200   0.00238   0.00000   0.05406   0.05525   3.06725
   D19       -3.04294  -0.00226   0.00000  -0.06018  -0.06105  -3.10400
   D20       -0.14519   0.00253   0.00000   0.05960   0.06065  -0.08454
   D21        3.04430   0.00229   0.00000   0.06424   0.06487   3.10917
   D22       -0.11957   0.00253   0.00000   0.06392   0.06459  -0.05498
   D23        0.14436  -0.00289   0.00000  -0.05669  -0.05685   0.08751
   D24       -3.01951  -0.00265   0.00000  -0.05702  -0.05713  -3.07664
   D25        1.57079  -0.01024   0.00000   0.00000   0.00001   1.57080
   D26       -1.95562   0.00122   0.00000   0.23753   0.23532  -1.72031
   D27       -1.82274  -0.00427   0.00000   0.12783   0.12784  -1.69490
   D28        0.93403   0.00718   0.00000   0.36536   0.36315   1.29718
   D29        0.05648  -0.00133   0.00000  -0.02718  -0.02691   0.02957
   D30       -3.10273  -0.00090   0.00000  -0.01670  -0.01659  -3.11932
   D31       -3.10746  -0.00108   0.00000  -0.02747  -0.02715  -3.13462
   D32        0.01651  -0.00066   0.00000  -0.01699  -0.01684  -0.00032
   D33       -0.19959   0.00336   0.00000   0.10056   0.10321  -0.09638
   D34        2.95967   0.00561   0.00000   0.11262   0.11526   3.07494
   D35       -2.95714  -0.00597   0.00000  -0.12408  -0.12673  -3.08387
   D36        0.20212  -0.00372   0.00000  -0.11203  -0.11467   0.08745
   D37        0.00032  -0.00003   0.00000   0.00024   0.00024   0.00056
   D38       -3.14116  -0.00002   0.00000   0.00094   0.00094  -3.14022
   D39        3.14069  -0.00005   0.00000   0.00060   0.00060   3.14130
   D40       -0.00079  -0.00004   0.00000   0.00130   0.00131   0.00052
         Item               Value     Threshold  Converged?
 Maximum Force            0.008103     0.000450     NO 
 RMS     Force            0.001702     0.000300     NO 
 Maximum Displacement     0.415016     0.001800     NO 
 RMS     Displacement     0.072059     0.001200     NO 
 Predicted change in Energy=-4.434116D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:37:39 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.285847   -1.414481    0.146541
      2          6           0       -0.623596   -0.836528   -0.777084
      3          6           0       -0.719007    0.559094   -0.919058
      4          6           0        0.076171    1.429337   -0.132451
      5          6           0        1.015536    0.854232    0.762131
      6          1           0       -1.260541   -1.482445   -1.395532
      7          1           0       -1.428354    0.979528   -1.644796
      8          1           0        1.664751    1.508762    1.360045
      9          6           0        0.053654    2.939660   -0.341551
     10          6           0       -0.777140    3.781959    0.284314
     11          1           0       -1.579370    3.432135    0.944327
     12          1           0        0.876871    3.351761   -0.950000
     13          1           0       -0.708990    4.868163    0.142034
     14          6           0        0.423623   -2.894214    0.338421
     15          1           0        1.178723   -3.187633    1.083370
     16          6           0       -0.271748   -3.850995   -0.298221
     17          1           0       -1.036923   -3.624729   -1.049866
     18          1           0       -0.100268   -4.913122   -0.088305
     19          6           0        1.105538   -0.538108    0.911051
     20          1           0        1.825222   -0.962375    1.624630
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.419225   0.000000
     3  C    2.457688   1.406066   0.000000
     4  C    2.865153   2.457513   1.417173   0.000000
     5  C    2.461393   2.813291   2.433545   1.418954   0.000000
     6  H    2.184931   1.097900   2.165218   3.443929   3.911022
     7  H    3.446542   2.167629   1.098469   2.180163   3.432433
     8  H    3.452437   3.912064   3.431979   2.181156   1.098813
     9  C    4.387560   3.861082   2.568582   1.524895   2.548007
    10  C    5.305837   4.741367   3.440689   2.537058   3.466061
    11  H    5.254064   4.700878   3.530835   2.812733   3.662283
    12  H    4.926334   4.452310   3.216640   2.237235   3.031216
    13  H    6.360923   5.778891   4.437803   3.537986   4.412500
    14  C    1.498469   2.564194   3.848661   4.362973   3.818473
    15  H    2.195210   3.498191   4.652855   4.900026   4.057893
    16  C    2.538765   3.072477   4.475976   5.294378   4.992054
    17  H    2.840125   2.831840   4.197923   5.255874   5.249478
    18  H    3.527708   4.167362   5.569393   6.345066   5.935540
    19  C    1.422813   2.434904   2.807510   2.453433   1.403171
    20  H    2.181473   3.432315   3.906190   3.444823   2.167847
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.480243   0.000000
     8  H    5.009776   4.344704   0.000000
     9  C    4.732124   2.781531   2.745638   0.000000
    10  C    5.547027   3.463981   3.505346   1.338430   0.000000
    11  H    5.452494   3.569544   3.794273   2.136067   1.096160
    12  H    5.304392   3.379984   3.058383   1.103505   2.108164
    13  H    6.557328   4.339554   4.289961   2.129462   1.097601
    14  C    2.799302   4.729571   4.687250   5.885008   6.783512
    15  H    3.873323   5.621830   4.729577   6.390610   7.282795
    16  C    2.791385   5.146353   5.935223   6.798585   7.671815
    17  H    2.181484   4.659007   6.281676   6.691956   7.530376
    18  H    3.850275   6.237772   6.815688   7.858372   8.729343
    19  C    3.436630   3.905916   2.168869   3.843220   4.753972
    20  H    4.348998   5.004587   2.490437   4.714891   5.574715
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.102911   0.000000
    13  H    1.861025   2.450912   0.000000
    14  C    6.663468   6.393564   7.847030   0.000000
    15  H    7.172708   6.854880   8.327390   1.100554   0.000000
    16  C    7.503185   7.322829   8.741209   1.343236   2.110144
    17  H    7.353258   7.234915   8.582389   2.143406   3.106580
    18  H    8.537997   8.366935   9.802915   2.128978   2.446621
    19  C    4.792982   4.318203   5.754274   2.518759   2.656131
    20  H    5.600517   5.112716   6.528055   2.711239   2.379642
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096203   0.000000
    18  H    1.096168   1.860612   0.000000
    19  C    3.786089   4.238227   4.646873   0.000000
    20  H    4.054474   4.736342   4.716997   1.098701   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.63D-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        1.427536    0.225973    0.006328
      2          6           0        0.803272   -1.043885   -0.103005
      3          6           0       -0.594834   -1.154737   -0.203162
      4          6           0       -1.422257   -0.004429   -0.179933
      5          6           0       -0.799004    1.268523   -0.112269
      6          1           0        1.414919   -1.955548   -0.115038
      7          1           0       -1.051414   -2.149938   -0.291167
      8          1           0       -1.418458    2.176008   -0.124068
      9          6           0       -2.930430   -0.101106   -0.383339
     10          6           0       -3.821412   -0.270971    0.600882
     11          1           0       -3.520744   -0.443579    1.640772
     12          1           0       -3.292326    0.123899   -1.401242
     13          1           0       -4.901325   -0.272233    0.404629
     14          6           0        2.911786    0.398316    0.119072
     15          1           0        3.244061    1.445389    0.185795
     16          6           0        3.830564   -0.581201    0.145075
     17          1           0        3.564794   -1.642874    0.082812
     18          1           0        4.899711   -0.355352    0.231683
     19          6           0        0.595487    1.380094   -0.003470
     20          1           0        1.056536    2.374761    0.068751
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3654069           0.6801732           0.6064890
 Leave Link  202 at Wed Apr  4 10:37:39 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       444.9741511513 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=      5 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 Wed Apr  4 10:37:39 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:37:39 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:37:39 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999870    0.016087   -0.000055   -0.000933 Ang=   1.85 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.197352193562    
 Leave Link  401 at Wed Apr  4 10:37:39 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.287005159322    
 DIIS: error= 7.36D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.287005159322     IErMin= 1 ErrMin= 7.36D-03
 ErrMax= 7.36D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-03 BMatP= 2.99D-03
 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.36D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.512 Goal=   None    Shift=    0.000
 GapD=    0.512 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.95D-03 MaxDP=5.81D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.298481118898     Delta-E=       -0.011475959576 Rises=F Damp=F
 DIIS: error= 1.09D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.298481118898     IErMin= 2 ErrMin= 1.09D-03
 ErrMax= 1.09D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-05 BMatP= 2.99D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
 Coeff-Com: -0.121D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.119D+00 0.112D+01
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=4.92D-04 MaxDP=8.70D-03 DE=-1.15D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.298626573504     Delta-E=       -0.000145454606 Rises=F Damp=F
 DIIS: error= 1.66D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.298626573504     IErMin= 2 ErrMin= 1.09D-03
 ErrMax= 1.66D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-05 BMatP= 6.16D-05
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02
 Coeff-Com: -0.820D-01 0.702D+00 0.380D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.807D-01 0.690D+00 0.390D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=1.82D-04 MaxDP=5.70D-03 DE=-1.45D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.298708969720     Delta-E=       -0.000082396216 Rises=F Damp=F
 DIIS: error= 2.54D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.298708969720     IErMin= 4 ErrMin= 2.54D-04
 ErrMax= 2.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 6.16D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03
 Coeff-Com: -0.958D-02 0.672D-01 0.138D+00 0.804D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.955D-02 0.670D-01 0.138D+00 0.805D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=3.68D-05 MaxDP=8.83D-04 DE=-8.24D-05 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.298710386116     Delta-E=       -0.000001416396 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.298710386116     IErMin= 5 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-07 BMatP= 1.50D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
 Coeff-Com:  0.211D-03-0.108D-01 0.555D-01 0.499D+00 0.456D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.209D+00 0.791D+00
 Coeff:      0.211D-03-0.107D-01 0.554D-01 0.499D+00 0.456D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=1.64D-05 MaxDP=3.82D-04 DE=-1.42D-06 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.298711026168     Delta-E=       -0.000000640052 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.298711026168     IErMin= 6 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-09 BMatP= 4.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.825D-03-0.870D-02 0.606D-02 0.931D-01 0.138D+00 0.771D+00
 Coeff:      0.825D-03-0.870D-02 0.606D-02 0.931D-01 0.138D+00 0.771D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=2.89D-06 MaxDP=5.06D-05 DE=-6.40D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.298704922832     Delta-E=        0.000006103337 Rises=F Damp=F
 DIIS: error= 9.74D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.298704922832     IErMin= 1 ErrMin= 9.74D-06
 ErrMax= 9.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 3.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=2.89D-06 MaxDP=5.06D-05 DE= 6.10D-06 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.298704912149     Delta-E=        0.000000010682 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.298704922832     IErMin= 1 ErrMin= 9.74D-06
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 3.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.642D+00 0.358D+00
 Coeff:      0.642D+00 0.358D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=6.04D-05 DE= 1.07D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.298704927662     Delta-E=       -0.000000015513 Rises=F Damp=F
 DIIS: error= 9.01D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.298704927662     IErMin= 3 ErrMin= 9.01D-07
 ErrMax= 9.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-11 BMatP= 3.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D+00 0.199D+00 0.460D+00
 Coeff:      0.342D+00 0.199D+00 0.460D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=4.51D-06 DE=-1.55D-08 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.298704927779     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.298704927779     IErMin= 4 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 9.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-01 0.175D-01 0.151D+00 0.804D+00
 Coeff:      0.272D-01 0.175D-01 0.151D+00 0.804D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=4.88D-08 MaxDP=1.36D-06 DE=-1.17D-10 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.298704927780     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.298704927780     IErMin= 5 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-13 BMatP= 2.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.745D-02-0.361D-02 0.569D-01 0.478D+00 0.477D+00
 Coeff:     -0.745D-02-0.361D-02 0.569D-01 0.478D+00 0.477D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=2.27D-08 MaxDP=6.80D-07 DE=-1.59D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.298704927779     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 4.17D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -382.298704927780     IErMin= 6 ErrMin= 4.17D-08
 ErrMax= 4.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-14 BMatP= 9.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.679D-02-0.373D-02 0.209D-01 0.218D+00 0.276D+00 0.496D+00
 Coeff:     -0.679D-02-0.373D-02 0.209D-01 0.218D+00 0.276D+00 0.496D+00
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=5.72D-09 MaxDP=1.33D-07 DE= 1.14D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.298704928     A.U. after   12 cycles
            NFock= 12  Conv=0.57D-08     -V/T= 2.0172
 KE= 3.758485379265D+02 PE=-1.774628187858D+03 EE= 5.715067938527D+02
 Leave Link  502 at Wed Apr  4 10:37:45 2018, MaxMem=    52428800 cpu:              23.6 elap:               5.9
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:37:46 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:37:46 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:37:47 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.31407257D-02 2.55354670D-02-2.28445768D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001202463    0.000448348    0.000789141
      2        6          -0.000345795    0.001245633    0.000125345
      3        6          -0.002896005   -0.000031544    0.002008545
      4        6           0.006025607    0.000784175   -0.008553651
      5        6          -0.002548960    0.001593390    0.002148265
      6        1           0.000205403   -0.000036242    0.000230956
      7        1           0.000093303    0.000502851    0.000080870
      8        1          -0.000058205   -0.000013700   -0.000360483
      9        6           0.003899726    0.000133626    0.010384624
     10        6          -0.002739864    0.000136900   -0.003767418
     11        1          -0.000316367   -0.000679403    0.000454998
     12        1          -0.001840780   -0.001423013   -0.002604835
     13        1           0.000162647   -0.000457273    0.000011342
     14        6           0.000336550    0.000399018    0.000305972
     15        1          -0.000138381   -0.000131981   -0.000075833
     16        6          -0.000379159   -0.000641586   -0.000263987
     17        1           0.000116100   -0.000098839    0.000160183
     18        1           0.000004592   -0.000049719   -0.000079889
     19        6          -0.000756367   -0.001430459   -0.000819420
     20        1          -0.000026507   -0.000250181   -0.000174724
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010384624 RMS     0.002247514
 Leave Link  716 at Wed Apr  4 10:37:47 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.003788732 RMS     0.000890313
 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 = .66626D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -4.41D-03 DEPred=-4.43D-03 R= 9.94D-01
 TightC=F SS=  1.41D+00  RLast= 5.45D-01 DXNew= 3.1675D+00 1.6354D+00
 Trust test= 9.94D-01 RLast= 5.45D-01 DXMaxT set to 1.88D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.01213   0.01684   0.01833   0.01912
     Eigenvalues ---    0.01961   0.02046   0.02114   0.02146   0.02375
     Eigenvalues ---    0.02641   0.02767   0.02881   0.03541   0.04137
     Eigenvalues ---    0.04418   0.13261   0.14617   0.15467   0.15657
     Eigenvalues ---    0.15962   0.16000   0.16009   0.16042   0.16062
     Eigenvalues ---    0.16303   0.18600   0.19495   0.22093   0.22707
     Eigenvalues ---    0.22786   0.24300   0.25075   0.32540   0.33557
     Eigenvalues ---    0.33673   0.33871   0.33938   0.34055   0.34103
     Eigenvalues ---    0.34109   0.34196   0.34351   0.34726   0.35722
     Eigenvalues ---    0.38300   0.40442   0.41399   0.43318   0.45761
     Eigenvalues ---    0.48677   0.56841   0.683261000.000001000.00000
     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=-5.23469372D-04 EMin= 2.37170346D-03
 Quartic linear search produced a step of  0.50395.
 Iteration  1 RMS(Cart)=  0.05260897 RMS(Int)=  0.00421446
 Iteration  2 RMS(Cart)=  0.00582421 RMS(Int)=  0.00135091
 Iteration  3 RMS(Cart)=  0.00004121 RMS(Int)=  0.00135027
 Iteration  4 RMS(Cart)=  0.00000010 RMS(Int)=  0.00135027
 Iteration  1 RMS(Cart)=  0.00022845 RMS(Int)=  0.00012011
 Iteration  2 RMS(Cart)=  0.00012588 RMS(Int)=  0.00013415
 Iteration  3 RMS(Cart)=  0.00006936 RMS(Int)=  0.00015170
 Iteration  4 RMS(Cart)=  0.00003822 RMS(Int)=  0.00016341
 Iteration  5 RMS(Cart)=  0.00002106 RMS(Int)=  0.00017035
 Iteration  6 RMS(Cart)=  0.00001160 RMS(Int)=  0.00017430
 Iteration  7 RMS(Cart)=  0.00000639 RMS(Int)=  0.00017651
 Iteration  8 RMS(Cart)=  0.00000352 RMS(Int)=  0.00017774
 Iteration  9 RMS(Cart)=  0.00000194 RMS(Int)=  0.00017842
 Iteration 10 RMS(Cart)=  0.00000107 RMS(Int)=  0.00017880
 Iteration 11 RMS(Cart)=  0.00000059 RMS(Int)=  0.00017900
 ITry= 1 IFail=0 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68195   0.00049   0.00075   0.00154   0.00207   2.68402
    R2        2.83170   0.00052  -0.00017   0.00141   0.00123   2.83293
    R3        2.68873  -0.00123   0.00341  -0.00884  -0.00566   2.68307
    R4        2.65708  -0.00054   0.00180  -0.00431  -0.00250   2.65457
    R5        2.07473  -0.00023  -0.00003  -0.00034  -0.00038   2.07435
    R6        2.67807  -0.00057  -0.00420   0.00265  -0.00133   2.67674
    R7        2.07581   0.00008  -0.00030  -0.00008  -0.00038   2.07543
    R8        2.68143  -0.00088  -0.00194  -0.00313  -0.00485   2.67658
    R9        2.88163  -0.00287   0.01188  -0.01629  -0.00442   2.87721
   R10        2.07646  -0.00024   0.00023  -0.00143  -0.00120   2.07526
   R11        2.65161   0.00112  -0.00083   0.00577   0.00493   2.65653
   R12        2.52927  -0.00038  -0.00646   0.00229  -0.00417   2.52510
   R13        2.08532  -0.00047   0.00096  -0.00295  -0.00199   2.08333
   R14        2.07144   0.00072  -0.00391   0.00555   0.00164   2.07308
   R15        2.07417  -0.00044   0.00036  -0.00200  -0.00164   2.07253
   R16        2.07975  -0.00011  -0.00008  -0.00014  -0.00022   2.07953
   R17        2.53835   0.00078  -0.00084   0.00203   0.00119   2.53954
   R18        2.07152  -0.00021   0.00003  -0.00052  -0.00048   2.07104
   R19        2.07146   0.00003  -0.00009   0.00018   0.00009   2.07155
   R20        2.07624  -0.00003  -0.00008   0.00029   0.00022   2.07646
    A1        2.14646   0.00023  -0.00106   0.00036  -0.00056   2.14591
    A2        2.05785  -0.00025   0.00250  -0.00201   0.00008   2.05793
    A3        2.07884   0.00002  -0.00133   0.00169   0.00051   2.07935
    A4        2.10994   0.00032  -0.00066   0.00230   0.00150   2.11144
    A5        2.09298  -0.00038   0.00181  -0.00498  -0.00312   2.08985
    A6        2.08026   0.00006  -0.00108   0.00267   0.00163   2.08189
    A7        2.11226  -0.00032  -0.00473   0.00097  -0.00342   2.10884
    A8        2.08338   0.00069  -0.00098   0.00696   0.00579   2.08918
    A9        2.08750  -0.00037   0.00574  -0.00789  -0.00234   2.08517
   A10        2.06293   0.00057   0.01073  -0.00324   0.00552   2.06845
   A11        2.12211  -0.00135   0.00357  -0.01062  -0.00991   2.11220
   A12        2.09169   0.00102  -0.00428   0.01776   0.01063   2.10232
   A13        2.08607   0.00003   0.00291  -0.00058   0.00212   2.08818
   A14        2.10778  -0.00039  -0.00452   0.00135  -0.00290   2.10488
   A15        2.08912   0.00036   0.00161  -0.00039   0.00100   2.09012
   A16        2.17530  -0.00023   0.01379  -0.01044  -0.00321   2.17208
   A17        2.02025  -0.00090  -0.00918   0.01407  -0.00169   2.01856
   A18        2.07816   0.00160   0.02195  -0.00109   0.01432   2.09248
   A19        2.13530  -0.00054   0.00211  -0.00515  -0.00316   2.13214
   A20        2.12190   0.00009  -0.00085   0.00067  -0.00031   2.12159
   A21        2.02563   0.00045  -0.00137   0.00532   0.00382   2.02945
   A22        1.99658  -0.00004  -0.00011   0.00006  -0.00005   1.99653
   A23        2.20819   0.00044  -0.00096   0.00333   0.00237   2.21055
   A24        2.07842  -0.00039   0.00107  -0.00339  -0.00232   2.07610
   A25        2.14042   0.00004  -0.00028   0.00107   0.00079   2.14121
   A26        2.11581   0.00005   0.00009  -0.00028  -0.00019   2.11562
   A27        2.02695  -0.00008   0.00020  -0.00079  -0.00060   2.02636
   A28        2.11438   0.00012  -0.00077   0.00135   0.00043   2.11481
   A29        2.08116  -0.00035   0.00142  -0.00273  -0.00125   2.07991
   A30        2.08762   0.00023  -0.00060   0.00139   0.00085   2.08846
    D1        3.13880   0.00007  -0.00188   0.00489   0.00305  -3.14133
    D2       -0.00804   0.00012   0.00510   0.00078   0.00583  -0.00221
    D3       -0.01172   0.00031   0.00539   0.00961   0.01499   0.00327
    D4        3.12462   0.00036   0.01237   0.00549   0.01777  -3.14080
    D5        3.13099   0.00011   0.00341   0.00335   0.00673   3.13772
    D6       -0.01142   0.00011   0.00358   0.00412   0.00767  -0.00376
    D7       -0.00157  -0.00013  -0.00399  -0.00140  -0.00535  -0.00692
    D8        3.13920  -0.00014  -0.00381  -0.00063  -0.00441   3.13479
    D9        0.00440  -0.00016  -0.00627  -0.00027  -0.00646  -0.00206
   D10       -3.12992  -0.00029  -0.01143  -0.00290  -0.01427   3.13899
   D11        3.13742   0.00008   0.00071   0.00425   0.00500  -3.14076
   D12        0.00310  -0.00005  -0.00445   0.00162  -0.00281   0.00029
   D13       -0.01487   0.00030   0.01528  -0.00522   0.00991  -0.00496
   D14        3.13689   0.00025   0.01251  -0.01029   0.00203   3.13892
   D15        3.13193   0.00025   0.00832  -0.00110   0.00716   3.13909
   D16        0.00051   0.00020   0.00554  -0.00617  -0.00072  -0.00021
   D17        0.04779  -0.00101  -0.03349  -0.00858  -0.04255   0.00523
   D18        3.06725   0.00136   0.02784   0.02936   0.05739   3.12463
   D19       -3.10400  -0.00096  -0.03077  -0.00341  -0.03465  -3.13864
   D20       -0.08454   0.00141   0.03057   0.03453   0.06529  -0.01924
   D21        3.10917   0.00075   0.03269  -0.00236   0.03096   3.14012
   D22       -0.05498   0.00117   0.03255   0.01789   0.05098  -0.00401
   D23        0.08751  -0.00141  -0.02865  -0.03759  -0.06692   0.02059
   D24       -3.07664  -0.00098  -0.02879  -0.01734  -0.04690  -3.12354
   D25        1.57080  -0.00379   0.00000   0.00000  -0.00000   1.57080
   D26       -1.72031  -0.00001   0.11859   0.01998   0.13687  -1.58344
   D27       -1.69490  -0.00141   0.06442   0.03707   0.10149  -1.59342
   D28        1.29718   0.00236   0.18301   0.05705   0.23835   1.53553
   D29        0.02957  -0.00061  -0.01356  -0.01357  -0.02707   0.00251
   D30       -3.11932  -0.00048  -0.00836  -0.01095  -0.01922  -3.13854
   D31       -3.13462  -0.00019  -0.01368   0.00671  -0.00701   3.14156
   D32       -0.00032  -0.00006  -0.00848   0.00933   0.00083   0.00051
   D33       -0.09638   0.00195   0.05201   0.03356   0.08724  -0.00914
   D34        3.07494   0.00177   0.05809  -0.00183   0.05793   3.13286
   D35       -3.08387  -0.00173  -0.06386   0.01181  -0.05372  -3.13759
   D36        0.08745  -0.00191  -0.05779  -0.02358  -0.08304   0.00442
   D37        0.00056  -0.00002   0.00012  -0.00026  -0.00013   0.00043
   D38       -3.14022  -0.00005   0.00048  -0.00318  -0.00271   3.14026
   D39        3.14130  -0.00003   0.00030   0.00054   0.00085  -3.14104
   D40        0.00052  -0.00006   0.00066  -0.00238  -0.00173  -0.00121
         Item               Value     Threshold  Converged?
 Maximum Force            0.002869     0.000450     NO 
 RMS     Force            0.000666     0.000300     NO 
 Maximum Displacement     0.255506     0.001800     NO 
 RMS     Displacement     0.057328     0.001200     NO 
 Predicted change in Energy=-7.282249D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:37:47 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.289186   -1.406453    0.146189
      2          6           0       -0.604130   -0.825138   -0.792624
      3          6           0       -0.681937    0.568659   -0.949375
      4          6           0        0.125389    1.432971   -0.169902
      5          6           0        1.019013    0.860443    0.768071
      6          1           0       -1.243225   -1.471192   -1.408348
      7          1           0       -1.378362    0.995661   -1.683445
      8          1           0        1.654651    1.513208    1.381143
      9          6           0        0.060518    2.943262   -0.351541
     10          6           0       -0.767114    3.750357    0.318619
     11          1           0       -1.481290    3.369815    1.059301
     12          1           0        0.766199    3.366514   -1.085208
     13          1           0       -0.768203    4.834905    0.155594
     14          6           0        0.408578   -2.886918    0.349503
     15          1           0        1.146976   -3.183163    1.109747
     16          6           0       -0.282819   -3.843352   -0.293290
     17          1           0       -1.031742   -3.617579   -1.060910
     18          1           0       -0.122224   -4.905281   -0.073721
     19          6           0        1.096936   -0.534606    0.922914
     20          1           0        1.793598   -0.962115    1.657282
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420320   0.000000
     3  C    2.458538   1.404740   0.000000
     4  C    2.861656   2.453373   1.416471   0.000000
     5  C    2.461342   2.812747   2.434747   1.416385   0.000000
     6  H    2.183818   1.097700   2.164877   3.441078   3.910377
     7  H    3.449410   2.169863   1.098270   2.177916   3.431562
     8  H    3.451670   3.910910   3.432657   2.179638   1.098178
     9  C    4.384067   3.851902   2.558786   1.522556   2.551544
    10  C    5.266706   4.711324   3.426115   2.530906   3.426931
    11  H    5.175046   4.668691   3.538393   2.800664   3.554332
    12  H    4.952282   4.419656   3.153339   2.233162   3.127132
    13  H    6.330301   5.741266   4.407863   3.532366   4.400638
    14  C    1.499122   2.565340   3.849327   4.360209   3.819757
    15  H    2.195665   3.499381   4.654146   4.897942   4.060033
    16  C    2.541419   3.076068   4.478346   5.293529   4.994692
    17  H    2.844471   2.837702   4.202307   5.257462   5.253898
    18  H    3.529790   4.170926   5.571720   6.343816   5.937559
    19  C    1.419817   2.433332   2.808389   2.451430   1.405777
    20  H    2.178094   3.430728   3.907199   3.443539   2.170805
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485821   0.000000
     8  H    5.008552   4.342663   0.000000
     9  C    4.722710   2.763601   2.754725   0.000000
    10  C    5.520296   3.459802   3.463920   1.336223   0.000000
    11  H    5.438871   3.629030   3.658511   2.132978   1.097028
    12  H    5.248391   3.252380   3.210449   1.102450   2.114028
    13  H    6.514478   4.300483   4.290206   2.126565   1.096733
    14  C    2.796922   4.732911   4.688079   5.882483   6.740669
    15  H    3.871009   5.625106   4.731520   6.391309   7.236250
    16  C    2.791573   5.152552   5.937192   6.795543   7.633701
    17  H    2.184585   4.667941   6.285324   6.688861   7.500640
    18  H    3.851083   6.244214   6.816957   7.855584   8.688491
    19  C    3.433415   3.906651   2.171303   3.846292   4.711768
    20  H    4.345059   5.005464   2.494551   4.721324   5.527808
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106468   0.000000
    13  H    1.863241   2.459706   0.000000
    14  C    6.574354   6.425862   7.813384   0.000000
    15  H    7.060584   6.918171   8.298659   1.100438   0.000000
    16  C    7.436103   7.328694   8.703405   1.343867   2.109189
    17  H    7.315809   7.211847   8.543642   2.144214   3.106008
    18  H    8.462152   8.380632   9.764277   2.129474   2.444822
    19  C    4.680850   4.400077   5.735780   2.517143   2.655610
    20  H    5.463341   5.226264   6.513320   2.708030   2.377176
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095947   0.000000
    18  H    1.096218   1.860092   0.000000
    19  C    3.785589   4.239287   4.645690   0.000000
    20  H    4.051884   4.735250   4.713310   1.098816   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.02D-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        1.420927    0.227838   -0.001240
      2          6           0        0.796714   -1.044510   -0.095034
      3          6           0       -0.598623   -1.158541   -0.210473
      4          6           0       -1.421928   -0.006082   -0.230430
      5          6           0       -0.806469    1.266229   -0.137804
      6          1           0        1.410355   -1.954542   -0.079771
      7          1           0       -1.059097   -2.152891   -0.284149
      8          1           0       -1.426984    2.172170   -0.152892
      9          6           0       -2.932810   -0.123606   -0.377410
     10          6           0       -3.785302   -0.236117    0.645375
     11          1           0       -3.446096   -0.260458    1.688360
     12          1           0       -3.315144   -0.099090   -1.411148
     13          1           0       -4.867733   -0.309817    0.484957
     14          6           0        2.904834    0.400919    0.122986
     15          1           0        3.236860    1.448422    0.181816
     16          6           0        3.825746   -0.576834    0.166571
     17          1           0        3.563561   -1.639575    0.112353
     18          1           0        4.893832   -0.347630    0.257966
     19          6           0        0.590131    1.378990   -0.023783
     20          1           0        1.051124    2.373698    0.049967
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3270503           0.6836487           0.6104415
 Leave Link  202 at Wed Apr  4 10:37:47 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.4054397991 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=      5 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 Wed Apr  4 10:37:47 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:37:48 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:37:48 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999939    0.011060   -0.000750   -0.000303 Ang=   1.27 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.198133229578    
 Leave Link  401 at Wed Apr  4 10:37:48 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.293075218887    
 DIIS: error= 5.18D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.293075218887     IErMin= 1 ErrMin= 5.18D-03
 ErrMax= 5.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 1.75D-03
 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.18D-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=2.16D-03 MaxDP=4.11D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.299422016967     Delta-E=       -0.006346798080 Rises=F Damp=F
 DIIS: error= 8.36D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299422016967     IErMin= 2 ErrMin= 8.36D-04
 ErrMax= 8.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 1.75D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-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=3.16D-04 MaxDP=6.28D-03 DE=-6.35D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.299535074563     Delta-E=       -0.000113057596 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299535074563     IErMin= 3 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-07 BMatP= 2.65D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com: -0.252D-01 0.206D+00 0.819D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.252D-01 0.206D+00 0.819D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=4.24D-05 MaxDP=9.64D-04 DE=-1.13D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.299535198956     Delta-E=       -0.000000124393 Rises=F Damp=F
 DIIS: error= 1.62D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299535198956     IErMin= 3 ErrMin= 1.36D-04
 ErrMax= 1.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 8.88D-07
 IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01
 Coeff-Com: -0.211D-02 0.411D-02 0.519D+00 0.479D+00
 Coeff-En:   0.000D+00 0.000D+00 0.477D+00 0.523D+00
 Coeff:     -0.927D-03 0.181D-02 0.495D+00 0.504D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=2.39D-05 MaxDP=6.32D-04 DE=-1.24D-07 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.299536415856     Delta-E=       -0.000001216901 Rises=F Damp=F
 DIIS: error= 4.03D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299536415856     IErMin= 5 ErrMin= 4.03D-05
 ErrMax= 4.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 8.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.854D-03-0.138D-01 0.173D+00 0.249D+00 0.592D+00
 Coeff:      0.854D-03-0.138D-01 0.173D+00 0.249D+00 0.592D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=5.89D-06 MaxDP=1.48D-04 DE=-1.22D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.299531774818     Delta-E=        0.000004641038 Rises=F Damp=F
 DIIS: error= 1.51D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299531774818     IErMin= 1 ErrMin= 1.51D-05
 ErrMax= 1.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-09 BMatP= 9.56D-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=5.89D-06 MaxDP=1.48D-04 DE= 4.64D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299531743237     Delta-E=        0.000000031581 Rises=F Damp=F
 DIIS: error= 2.83D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.299531774818     IErMin= 1 ErrMin= 1.51D-05
 ErrMax= 2.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 9.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.654D+00 0.346D+00
 Coeff:      0.654D+00 0.346D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.89D-06 MaxDP=7.46D-05 DE= 3.16D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299531787452     Delta-E=       -0.000000044214 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299531787452     IErMin= 3 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 9.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D+00 0.190D+00 0.461D+00
 Coeff:      0.348D+00 0.190D+00 0.461D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=3.36D-07 MaxDP=7.01D-06 DE=-4.42D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.299531787689     Delta-E=       -0.000000000238 Rises=F Damp=F
 DIIS: error= 3.91D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299531787689     IErMin= 4 ErrMin= 3.91D-07
 ErrMax= 3.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-12 BMatP= 2.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-01 0.107D-01 0.160D+00 0.811D+00
 Coeff:      0.179D-01 0.107D-01 0.160D+00 0.811D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=7.07D-08 MaxDP=1.51D-06 DE=-2.38D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.299531787703     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 8.70D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299531787703     IErMin= 5 ErrMin= 8.70D-08
 ErrMax= 8.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-13 BMatP= 6.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-02-0.333D-02 0.550D-01 0.386D+00 0.570D+00
 Coeff:     -0.696D-02-0.333D-02 0.550D-01 0.386D+00 0.570D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=2.27D-08 MaxDP=3.69D-07 DE=-1.34D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.299531787703     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.85D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299531787703     IErMin= 6 ErrMin= 2.85D-08
 ErrMax= 2.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-14 BMatP= 6.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.554D-02-0.289D-02 0.482D-02 0.786D-01 0.262D+00 0.663D+00
 Coeff:     -0.554D-02-0.289D-02 0.482D-02 0.786D-01 0.262D+00 0.663D+00
 Gap=     0.218 Goal=   None    Shift=    0.000
 RMSDP=7.08D-09 MaxDP=1.10D-07 DE=-5.68D-13 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299531788     A.U. after   11 cycles
            NFock= 11  Conv=0.71D-08     -V/T= 2.0171
 KE= 3.758565193091D+02 PE=-1.775491412273D+03 EE= 5.719299213772D+02
 Leave Link  502 at Wed Apr  4 10:37:54 2018, MaxMem=    52428800 cpu:              22.6 elap:               5.7
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:37:54 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:37:54 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:37:56 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.47310198D-02 7.65655175D-03-1.63336332D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000510678   -0.000485581    0.000072947
      2        6          -0.000193374    0.000044964   -0.000493774
      3        6          -0.000417361   -0.000729785   -0.000040587
      4        6           0.001024780    0.001908719    0.000336607
      5        6          -0.000163098   -0.001183783   -0.000022968
      6        1          -0.000005936   -0.000006163    0.000019293
      7        1          -0.000113668    0.000060327   -0.000078829
      8        1           0.000062391    0.000242337   -0.000015024
      9        6           0.001143470   -0.002130423   -0.000306532
     10        6          -0.001193480    0.000948686    0.000600249
     11        1           0.000102105   -0.000099597   -0.000055106
     12        1          -0.000023873    0.000396186   -0.000267847
     13        1          -0.000156368    0.000206490   -0.000006164
     14        6          -0.000024157   -0.000106148   -0.000143354
     15        1          -0.000005050    0.000001649    0.000027594
     16        6           0.000172354    0.000074408   -0.000010085
     17        1          -0.000034476    0.000034049    0.000010285
     18        1          -0.000040794    0.000017743    0.000046738
     19        6           0.000419546    0.000780738    0.000422278
     20        1          -0.000042333    0.000025185   -0.000095721
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002130423 RMS     0.000544825
 Leave Link  716 at Wed Apr  4 10:37:56 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.001680475 RMS     0.000290624
 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 = .28732D-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= -8.27D-04 DEPred=-7.28D-04 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 3.61D-01 DXNew= 3.1675D+00 1.0835D+00
 Trust test= 1.14D+00 RLast= 3.61D-01 DXMaxT set to 1.88D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00237   0.01048   0.01683   0.01839   0.01904
     Eigenvalues ---    0.01960   0.02044   0.02114   0.02148   0.02352
     Eigenvalues ---    0.02645   0.02769   0.02881   0.03545   0.04139
     Eigenvalues ---    0.04415   0.13370   0.14608   0.15615   0.15667
     Eigenvalues ---    0.15964   0.16000   0.16011   0.16042   0.16067
     Eigenvalues ---    0.16305   0.18614   0.19497   0.22111   0.22709
     Eigenvalues ---    0.22901   0.24325   0.25084   0.32484   0.33525
     Eigenvalues ---    0.33669   0.33873   0.33940   0.34055   0.34103
     Eigenvalues ---    0.34119   0.34242   0.34355   0.34688   0.35671
     Eigenvalues ---    0.38307   0.40479   0.41384   0.43549   0.45848
     Eigenvalues ---    0.48728   0.56902   0.686221000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-3.52224866D-05.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -8.27D-04 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.3837294415D-02 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 3.00D-02 Info=           0 Equed=N FErr=  1.07D-15 BErr=  6.53D-17
 DidBck=F Rises=F RFO-DIIS coefs:    1.08500   -0.08500
 Iteration  1 RMS(Cart)=  0.00879466 RMS(Int)=  0.00007225
 Iteration  2 RMS(Cart)=  0.00005731 RMS(Int)=  0.00005350
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005350
 Iteration  1 RMS(Cart)=  0.00000331 RMS(Int)=  0.00000173
 Iteration  2 RMS(Cart)=  0.00000182 RMS(Int)=  0.00000194
 Iteration  3 RMS(Cart)=  0.00000100 RMS(Int)=  0.00000219
 Iteration  4 RMS(Cart)=  0.00000055 RMS(Int)=  0.00000236
 ITry= 1 IFail=0 DXMaxC= 3.09D-02 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68402   0.00020   0.00018   0.00085   0.00101   2.68503
    R2        2.83293  -0.00003   0.00010  -0.00028  -0.00017   2.83276
    R3        2.68307   0.00072  -0.00048   0.00153   0.00104   2.68410
    R4        2.65457  -0.00009  -0.00021  -0.00049  -0.00070   2.65387
    R5        2.07435  -0.00000  -0.00003   0.00003  -0.00001   2.07435
    R6        2.67674   0.00094  -0.00011   0.00315   0.00305   2.67979
    R7        2.07543   0.00015  -0.00003   0.00039   0.00036   2.07579
    R8        2.67658   0.00013  -0.00041  -0.00001  -0.00041   2.67617
    R9        2.87721  -0.00066  -0.00038  -0.00172  -0.00210   2.87512
   R10        2.07526   0.00017  -0.00010   0.00059   0.00048   2.07574
   R11        2.65653  -0.00032   0.00042  -0.00061  -0.00019   2.65634
   R12        2.52510   0.00168  -0.00035   0.00281   0.00245   2.52755
   R13        2.08333   0.00032  -0.00017   0.00111   0.00094   2.08427
   R14        2.07308  -0.00007   0.00014  -0.00028  -0.00014   2.07294
   R15        2.07253   0.00021  -0.00014   0.00071   0.00057   2.07310
   R16        2.07953   0.00002  -0.00002   0.00010   0.00008   2.07961
   R17        2.53954  -0.00016   0.00010  -0.00043  -0.00033   2.53921
   R18        2.07104   0.00002  -0.00004   0.00013   0.00009   2.07113
   R19        2.07155  -0.00001   0.00001  -0.00005  -0.00005   2.07151
   R20        2.07646  -0.00010   0.00002  -0.00028  -0.00026   2.07620
    A1        2.14591  -0.00003  -0.00005  -0.00033  -0.00037   2.14553
    A2        2.05793  -0.00001   0.00001  -0.00001  -0.00002   2.05791
    A3        2.07935   0.00004   0.00004   0.00035   0.00040   2.07975
    A4        2.11144  -0.00017   0.00013  -0.00089  -0.00077   2.11068
    A5        2.08985   0.00007  -0.00027   0.00022  -0.00004   2.08981
    A6        2.08189   0.00010   0.00014   0.00067   0.00081   2.08270
    A7        2.10884   0.00026  -0.00029   0.00149   0.00122   2.11007
    A8        2.08918  -0.00013   0.00049  -0.00068  -0.00020   2.08897
    A9        2.08517  -0.00013  -0.00020  -0.00081  -0.00102   2.08414
   A10        2.06845  -0.00033   0.00047  -0.00179  -0.00142   2.06703
   A11        2.11220  -0.00055  -0.00084  -0.00230  -0.00329   2.10890
   A12        2.10232   0.00088   0.00090   0.00411   0.00486   2.10718
   A13        2.08818  -0.00028   0.00018  -0.00140  -0.00124   2.08695
   A14        2.10488   0.00019  -0.00025   0.00096   0.00073   2.10561
   A15        2.09012   0.00009   0.00009   0.00043   0.00050   2.09063
   A16        2.17208  -0.00041  -0.00027  -0.00214  -0.00266   2.16942
   A17        2.01856   0.00054  -0.00014   0.00479   0.00441   2.02296
   A18        2.09248  -0.00012   0.00122  -0.00265  -0.00168   2.09080
   A19        2.13214  -0.00028  -0.00027  -0.00159  -0.00187   2.13027
   A20        2.12159   0.00027  -0.00003   0.00150   0.00147   2.12306
   A21        2.02945   0.00000   0.00032   0.00008   0.00040   2.02985
   A22        1.99653   0.00002  -0.00000   0.00012   0.00012   1.99665
   A23        2.21055  -0.00005   0.00020  -0.00035  -0.00014   2.21041
   A24        2.07610   0.00003  -0.00020   0.00022   0.00003   2.07613
   A25        2.14121  -0.00003   0.00007  -0.00016  -0.00010   2.14111
   A26        2.11562   0.00001  -0.00002  -0.00004  -0.00006   2.11556
   A27        2.02636   0.00003  -0.00005   0.00021   0.00016   2.02651
   A28        2.11481   0.00007   0.00004   0.00024   0.00027   2.11508
   A29        2.07991  -0.00005  -0.00011   0.00016   0.00005   2.07996
   A30        2.08846  -0.00002   0.00007  -0.00039  -0.00032   2.08814
    D1       -3.14133  -0.00001   0.00026  -0.00092  -0.00066   3.14120
    D2       -0.00221   0.00006   0.00050   0.00222   0.00271   0.00050
    D3        0.00327  -0.00008   0.00127  -0.00497  -0.00369  -0.00042
    D4       -3.14080  -0.00000   0.00151  -0.00182  -0.00032  -3.14112
    D5        3.13772  -0.00001   0.00057   0.00310   0.00367   3.14139
    D6       -0.00376  -0.00003   0.00065   0.00271   0.00336  -0.00040
    D7       -0.00692   0.00006  -0.00045   0.00719   0.00674  -0.00018
    D8        3.13479   0.00004  -0.00037   0.00680   0.00643   3.14121
    D9       -0.00206   0.00004  -0.00055   0.00314   0.00260   0.00054
   D10        3.13899   0.00005  -0.00121   0.00267   0.00145   3.14044
   D11       -3.14076  -0.00002   0.00043  -0.00075  -0.00031  -3.14107
   D12        0.00029  -0.00002  -0.00024  -0.00122  -0.00146  -0.00117
   D13       -0.00496   0.00007   0.00084   0.00223   0.00305  -0.00191
   D14        3.13892   0.00011   0.00017   0.00336   0.00351  -3.14076
   D15        3.13909  -0.00000   0.00061  -0.00090  -0.00030   3.13879
   D16       -0.00021   0.00003  -0.00006   0.00023   0.00016  -0.00006
   D17        0.00523  -0.00003  -0.00362   0.00242  -0.00120   0.00404
   D18        3.12463   0.00018   0.00488   0.00325   0.00806   3.13270
   D19       -3.13864  -0.00006  -0.00294   0.00129  -0.00165  -3.14029
   D20       -0.01924   0.00015   0.00555   0.00212   0.00761  -0.01163
   D21        3.14012   0.00002   0.00263  -0.00193   0.00073   3.14085
   D22       -0.00401  -0.00001   0.00433  -0.00424   0.00010  -0.00390
   D23        0.02059  -0.00016  -0.00569  -0.00267  -0.00842   0.01218
   D24       -3.12354  -0.00020  -0.00399  -0.00498  -0.00904  -3.13258
   D25        1.57080  -0.00034  -0.00000   0.00000  -0.00000   1.57080
   D26       -1.58344  -0.00005   0.01163  -0.00054   0.01107  -1.57237
   D27       -1.59342  -0.00014   0.00863   0.00077   0.00939  -1.58402
   D28        1.53553   0.00014   0.02026   0.00023   0.02046   1.55600
   D29        0.00251   0.00000  -0.00230   0.00146  -0.00085   0.00166
   D30       -3.13854  -0.00000  -0.00163   0.00193   0.00030  -3.13824
   D31        3.14156  -0.00003  -0.00060  -0.00085  -0.00147   3.14008
   D32        0.00051  -0.00003   0.00007  -0.00038  -0.00032   0.00019
   D33       -0.00914   0.00017   0.00742   0.00093   0.00836  -0.00078
   D34        3.13286   0.00023   0.00492   0.00279   0.00774   3.14060
   D35       -3.13759  -0.00013  -0.00457   0.00143  -0.00315  -3.14074
   D36        0.00442  -0.00007  -0.00706   0.00330  -0.00378   0.00064
   D37        0.00043  -0.00002  -0.00001  -0.00072  -0.00073  -0.00031
   D38        3.14026   0.00007  -0.00023   0.00177   0.00154  -3.14139
   D39       -3.14104  -0.00004   0.00007  -0.00113  -0.00106   3.14108
   D40       -0.00121   0.00004  -0.00015   0.00136   0.00121   0.00000
         Item               Value     Threshold  Converged?
 Maximum Force            0.001680     0.000450     NO 
 RMS     Force            0.000287     0.000300     YES
 Maximum Displacement     0.030861     0.001800     NO 
 RMS     Displacement     0.008803     0.001200     NO 
 Predicted change in Energy=-1.763018D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:37:56 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.288586   -1.405752    0.147734
      2          6           0       -0.600755   -0.823727   -0.795213
      3          6           0       -0.674797    0.569784   -0.953013
      4          6           0        0.134635    1.434915   -0.173696
      5          6           0        1.024997    0.860634    0.765976
      6          1           0       -1.241096   -1.469270   -1.410174
      7          1           0       -1.370226    0.997949   -1.687635
      8          1           0        1.661236    1.513281    1.379009
      9          6           0        0.061525    2.943871   -0.353983
     10          6           0       -0.769071    3.744442    0.322889
     11          1           0       -1.470860    3.356253    1.071294
     12          1           0        0.752707    3.374356   -1.097920
     13          1           0       -0.784534    4.828973    0.158435
     14          6           0        0.403684   -2.886153    0.353313
     15          1           0        1.136260   -3.183205    1.118916
     16          6           0       -0.285389   -3.841611   -0.293054
     17          1           0       -1.029278   -3.614840   -1.065329
     18          1           0       -0.129452   -4.903572   -0.070423
     19          6           0        1.098746   -0.534256    0.923346
     20          1           0        1.793083   -0.962071    1.659528
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420856   0.000000
     3  C    2.458148   1.404370   0.000000
     4  C    2.862937   2.455309   1.418085   0.000000
     5  C    2.461916   2.813797   2.434916   1.416166   0.000000
     6  H    2.184271   1.097697   2.165048   3.443225   3.911426
     7  H    3.449350   2.169564   1.098461   2.178889   3.431640
     8  H    3.452674   3.912218   3.433010   2.178886   1.098434
     9  C    4.384347   3.850726   2.556813   1.521446   2.553911
    10  C    5.260592   4.706023   3.422757   2.529269   3.425107
    11  H    5.159972   4.659738   3.534960   2.796275   3.542688
    12  H    4.961502   4.421243   3.150300   2.235539   3.141186
    13  H    6.326413   5.735524   4.403186   3.531970   4.403547
    14  C    1.499032   2.565465   3.848780   4.361393   3.820305
    15  H    2.195697   3.499750   4.653788   4.899094   4.060736
    16  C    2.541093   3.075589   4.477454   5.294563   4.994974
    17  H    2.844003   2.836707   4.201113   5.258301   5.253912
    18  H    3.529460   4.170442   5.570816   6.344826   5.937877
    19  C    1.420365   2.434244   2.808039   2.451662   1.405675
    20  H    2.178505   3.431524   3.906710   3.443356   2.170402
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.486127   0.000000
     8  H    5.009858   4.342768   0.000000
     9  C    4.721035   2.759556   2.758428   0.000000
    10  C    5.514445   3.456417   3.464082   1.337520   0.000000
    11  H    5.431035   3.630897   3.647089   2.132997   1.096954
    12  H    5.247234   3.240666   3.228653   1.102947   2.114584
    13  H    6.506677   4.292756   4.297139   2.128849   1.097037
    14  C    2.796917   4.732703   4.689190   5.882730   6.733578
    15  H    3.871136   5.625056   4.732888   6.392617   7.228848
    16  C    2.790939   5.151997   5.938014   6.794618   7.626372
    17  H    2.183405   4.667048   6.285799   6.686744   7.493590
    18  H    3.850340   6.243625   6.817875   7.854886   8.680551
    19  C    3.434301   3.906494   2.171735   3.847696   4.707075
    20  H    4.345867   5.005168   2.494683   4.723230   5.522907
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106455   0.000000
    13  H    1.863668   2.461188   0.000000
    14  C    6.557213   6.435982   7.808521   0.000000
    15  H    7.040160   6.932754   8.294997   1.100480   0.000000
    16  C    7.421323   7.334551   8.696667   1.343694   2.109086
    17  H    7.304539   7.212863   8.535542   2.144040   3.105928
    18  H    8.445567   8.387971   9.757251   2.129264   2.444630
    19  C    4.664850   4.413900   5.735509   2.517830   2.656423
    20  H    5.444930   5.243139   6.514106   2.709007   2.378469
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095994   0.000000
    18  H    1.096194   1.860203   0.000000
    19  C    3.786034   4.239494   4.646177   0.000000
    20  H    4.052700   4.735794   4.714266   1.098678   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.03D-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        1.420282    0.228009   -0.000040
      2          6           0        0.795770   -1.044584   -0.096589
      3          6           0       -0.599137   -1.157123   -0.214166
      4          6           0       -1.423390   -0.003421   -0.237472
      5          6           0       -0.806548    1.267937   -0.144301
      6          1           0        1.409024   -1.954822   -0.078524
      7          1           0       -1.060571   -2.151327   -0.286644
      8          1           0       -1.427104    2.174127   -0.161224
      9          6           0       -2.933455   -0.126633   -0.376475
     10          6           0       -3.778881   -0.235013    0.654285
     11          1           0       -3.430688   -0.243159    1.694480
     12          1           0       -3.324457   -0.121598   -1.407778
     13          1           0       -4.862139   -0.320658    0.503597
     14          6           0        2.903942    0.400080    0.127399
     15          1           0        3.236283    1.447198    0.191801
     16          6           0        3.824239   -0.578139    0.168090
     17          1           0        3.561512   -1.640553    0.109325
     18          1           0        4.892119   -0.349814    0.263705
     19          6           0        0.589723    1.379919   -0.026781
     20          1           0        1.050745    2.374416    0.047567
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3143424           0.6841913           0.6110257
 Leave Link  202 at Wed Apr  4 10:37:56 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.3978487608 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=      5 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 Wed Apr  4 10:37:56 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:37:56 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:37:56 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000    0.000769   -0.000165    0.000005 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.198129306926    
 Leave Link  401 at Wed Apr  4 10:37:57 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.299433834043    
 DIIS: error= 5.88D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299433834043     IErMin= 1 ErrMin= 5.88D-04
 ErrMax= 5.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 3.67D-05
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.88D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.513 Goal=   None    Shift=    0.000
 RMSDP=2.88D-04 MaxDP=4.28D-03              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.299552957380     Delta-E=       -0.000119123336 Rises=F Damp=F
 DIIS: error= 9.99D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299552957380     IErMin= 2 ErrMin= 9.99D-05
 ErrMax= 9.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-07 BMatP= 3.67D-05
 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=4.37D-05 MaxDP=6.58D-04 DE=-1.19D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.299554598539     Delta-E=       -0.000001641160 Rises=F Damp=F
 DIIS: error= 7.07D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299554598539     IErMin= 3 ErrMin= 7.07D-05
 ErrMax= 7.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 5.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.627D-01 0.600D+00 0.463D+00
 Coeff:     -0.627D-01 0.600D+00 0.463D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=3.04D-04 DE=-1.64D-06 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.299554979669     Delta-E=       -0.000000381130 Rises=F Damp=F
 DIIS: error= 2.20D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299554979669     IErMin= 4 ErrMin= 2.20D-05
 ErrMax= 2.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 3.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.863D-02 0.686D-01 0.200D+00 0.740D+00
 Coeff:     -0.863D-02 0.686D-01 0.200D+00 0.740D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=3.98D-06 MaxDP=9.97D-05 DE=-3.81D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -382.299550787146     Delta-E=        0.000004192523 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299550787146     IErMin= 1 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-09 BMatP= 5.44D-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=3.98D-06 MaxDP=9.97D-05 DE= 4.19D-06 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299550772012     Delta-E=        0.000000015135 Rises=F Damp=F
 DIIS: error= 2.26D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.299550787146     IErMin= 1 ErrMin= 1.13D-05
 ErrMax= 2.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 5.44D-09
 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=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.74D-06 MaxDP=7.17D-05 DE= 1.51D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299550794001     Delta-E=       -0.000000021990 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299550794001     IErMin= 3 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 5.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D+00 0.197D+00 0.469D+00
 Coeff:      0.335D+00 0.197D+00 0.469D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.90D-07 MaxDP=6.18D-06 DE=-2.20D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299550794197     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299550794197     IErMin= 4 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 1.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.534D-01 0.340D-01 0.175D+00 0.738D+00
 Coeff:      0.534D-01 0.340D-01 0.175D+00 0.738D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.37D-08 MaxDP=1.00D-06 DE=-1.96D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.299550794198     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299550794198     IErMin= 5 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 5.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.742D-02-0.277D-02 0.421D-01 0.384D+00 0.584D+00
 Coeff:     -0.742D-02-0.277D-02 0.421D-01 0.384D+00 0.584D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.77D-08 MaxDP=7.79D-07 DE=-1.14D-12 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.299550794202     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 6.55D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299550794202     IErMin= 6 ErrMin= 6.55D-08
 ErrMax= 6.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-13 BMatP= 1.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.947D-02-0.478D-02 0.966D-02 0.168D+00 0.368D+00 0.469D+00
 Coeff:     -0.947D-02-0.478D-02 0.966D-02 0.168D+00 0.368D+00 0.469D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=3.27D-07 DE=-3.52D-12 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.299550794200     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 9.91D-09 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.299550794202     IErMin= 7 ErrMin= 9.91D-09
 ErrMax= 9.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-15 BMatP= 2.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.325D-02-0.170D-02 0.149D-02 0.428D-01 0.108D+00 0.183D+00
 Coeff-Com:  0.671D+00
 Coeff:     -0.325D-02-0.170D-02 0.149D-02 0.428D-01 0.108D+00 0.183D+00
 Coeff:      0.671D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=1.90D-09 MaxDP=3.37D-08 DE= 1.48D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299550794     A.U. after   11 cycles
            NFock= 11  Conv=0.19D-08     -V/T= 2.0172
 KE= 3.758522443157D+02 PE=-1.775476073889D+03 EE= 5.719264300187D+02
 Leave Link  502 at Wed Apr  4 10:38:03 2018, MaxMem=    52428800 cpu:              24.4 elap:               6.1
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:38:03 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:38:03 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:38:05 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.47690493D-02 5.22991476D-03-1.38625900D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000071646   -0.000033390   -0.000149557
      2        6           0.000051687   -0.000022134    0.000122936
      3        6           0.000103319    0.000148100    0.000126196
      4        6          -0.000032678    0.000218382   -0.000065566
      5        6           0.000018937   -0.000414329    0.000018522
      6        1          -0.000001622    0.000039427   -0.000007383
      7        1          -0.000011556    0.000011925   -0.000016836
      8        1           0.000004349    0.000026961   -0.000041296
      9        6           0.000105434   -0.000157734   -0.000183568
     10        6          -0.000083312    0.000084636    0.000010853
     11        1          -0.000016849   -0.000022642   -0.000007744
     12        1          -0.000064151   -0.000005260    0.000055522
     13        1          -0.000010580   -0.000059407    0.000022056
     14        6           0.000098369    0.000067660    0.000102546
     15        1           0.000001254    0.000011064   -0.000018546
     16        6          -0.000080178   -0.000064994   -0.000034652
     17        1           0.000028947   -0.000001461    0.000000811
     18        1          -0.000003766   -0.000006671   -0.000011162
     19        6          -0.000045217    0.000230123    0.000102233
     20        1           0.000009260   -0.000050256   -0.000025363
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000414329 RMS     0.000093846
 Leave Link  716 at Wed Apr  4 10:38:05 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.000274492 RMS     0.000063219
 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 = .62685D-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= -1.90D-05 DEPred=-1.76D-05 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 3.66D-02 DXNew= 3.1675D+00 1.0985D-01
 Trust test= 1.08D+00 RLast= 3.66D-02 DXMaxT set to 1.88D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00237   0.01033   0.01687   0.01840   0.01926
     Eigenvalues ---    0.01960   0.02033   0.02114   0.02148   0.02352
     Eigenvalues ---    0.02653   0.02752   0.02883   0.03563   0.04150
     Eigenvalues ---    0.04396   0.13404   0.14351   0.15490   0.15665
     Eigenvalues ---    0.15947   0.16003   0.16007   0.16045   0.16074
     Eigenvalues ---    0.16279   0.18510   0.18752   0.22045   0.22508
     Eigenvalues ---    0.22860   0.24182   0.24993   0.32498   0.33542
     Eigenvalues ---    0.33664   0.33886   0.33941   0.34055   0.34103
     Eigenvalues ---    0.34118   0.34317   0.34356   0.34764   0.35550
     Eigenvalues ---    0.38175   0.40476   0.41199   0.44683   0.45841
     Eigenvalues ---    0.48603   0.57146   0.687381000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-1.66107534D-06.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -1.90D-05 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.5748422714D-03 NUsed= 3 OKEnD=T EnDIS=F
 InvSVX:  RCond= 5.47D-05 Info=           0 Equed=N FErr=  2.12D-15 BErr=  6.85D-17
 DidBck=F Rises=F RFO-DIIS coefs:    1.08265   -0.08195   -0.00070
 Iteration  1 RMS(Cart)=  0.00137110 RMS(Int)=  0.00000133
 Iteration  2 RMS(Cart)=  0.00000122 RMS(Int)=  0.00000106
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000106
 Iteration  1 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000008
 ITry= 1 IFail=0 DXMaxC= 5.11D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68503  -0.00008   0.00009  -0.00026  -0.00018   2.68485
    R2        2.83276   0.00000  -0.00001  -0.00002  -0.00004   2.83272
    R3        2.68410   0.00000   0.00008  -0.00009  -0.00001   2.68410
    R4        2.65387   0.00001  -0.00006   0.00001  -0.00005   2.65382
    R5        2.07435  -0.00002  -0.00000  -0.00004  -0.00004   2.07431
    R6        2.67979  -0.00022   0.00025  -0.00062  -0.00037   2.67942
    R7        2.07579   0.00002   0.00003   0.00002   0.00005   2.07584
    R8        2.67617   0.00012  -0.00004   0.00024   0.00020   2.67637
    R9        2.87512  -0.00014  -0.00018  -0.00024  -0.00041   2.87470
   R10        2.07574  -0.00000   0.00004  -0.00004  -0.00000   2.07574
   R11        2.65634  -0.00017  -0.00001  -0.00036  -0.00038   2.65596
   R12        2.52755   0.00008   0.00020  -0.00000   0.00020   2.52774
   R13        2.08427  -0.00008   0.00008  -0.00031  -0.00023   2.08403
   R14        2.07294   0.00001  -0.00001   0.00005   0.00004   2.07298
   R15        2.07310  -0.00006   0.00005  -0.00024  -0.00019   2.07291
   R16        2.07961  -0.00002   0.00001  -0.00004  -0.00004   2.07957
   R17        2.53921   0.00010  -0.00003   0.00019   0.00016   2.53938
   R18        2.07113  -0.00002   0.00001  -0.00005  -0.00005   2.07108
   R19        2.07151   0.00000  -0.00000   0.00001   0.00001   2.07152
   R20        2.07620   0.00001  -0.00002   0.00005   0.00003   2.07623
    A1        2.14553   0.00010  -0.00003   0.00040   0.00037   2.14590
    A2        2.05791  -0.00004  -0.00000  -0.00015  -0.00015   2.05776
    A3        2.07975  -0.00005   0.00003  -0.00025  -0.00022   2.07953
    A4        2.11068   0.00004  -0.00006   0.00014   0.00008   2.11076
    A5        2.08981   0.00002  -0.00001   0.00016   0.00015   2.08996
    A6        2.08270  -0.00006   0.00007  -0.00030  -0.00023   2.08246
    A7        2.11007   0.00003   0.00010   0.00010   0.00020   2.11026
    A8        2.08897  -0.00001  -0.00001  -0.00000  -0.00002   2.08896
    A9        2.08414  -0.00002  -0.00009  -0.00010  -0.00018   2.08396
   A10        2.06703  -0.00008  -0.00011  -0.00027  -0.00038   2.06665
   A11        2.10890  -0.00020  -0.00028  -0.00076  -0.00104   2.10786
   A12        2.10718   0.00027   0.00041   0.00103   0.00144   2.10861
   A13        2.08695  -0.00007  -0.00010  -0.00030  -0.00040   2.08655
   A14        2.10561   0.00007   0.00006   0.00024   0.00030   2.10590
   A15        2.09063   0.00001   0.00004   0.00006   0.00010   2.09072
   A16        2.16942  -0.00015  -0.00022  -0.00068  -0.00091   2.16851
   A17        2.02296   0.00011   0.00036   0.00043   0.00079   2.02375
   A18        2.09080   0.00005  -0.00013   0.00025   0.00012   2.09092
   A19        2.13027  -0.00003  -0.00016  -0.00020  -0.00036   2.12991
   A20        2.12306   0.00004   0.00012   0.00020   0.00032   2.12338
   A21        2.02985  -0.00000   0.00004   0.00000   0.00004   2.02989
   A22        1.99665  -0.00000   0.00001  -0.00001  -0.00000   1.99664
   A23        2.21041  -0.00001  -0.00001  -0.00007  -0.00008   2.21033
   A24        2.07613   0.00002   0.00000   0.00009   0.00009   2.07621
   A25        2.14111  -0.00001  -0.00001  -0.00007  -0.00007   2.14104
   A26        2.11556   0.00002  -0.00000   0.00011   0.00010   2.11566
   A27        2.02651  -0.00001   0.00001  -0.00004  -0.00003   2.02649
   A28        2.11508  -0.00002   0.00002  -0.00007  -0.00004   2.11503
   A29        2.07996  -0.00004   0.00000  -0.00030  -0.00030   2.07966
   A30        2.08814   0.00006  -0.00003   0.00037   0.00034   2.08849
    D1        3.14120   0.00001  -0.00005   0.00056   0.00051  -3.14148
    D2        0.00050   0.00000   0.00023  -0.00035  -0.00012   0.00038
    D3       -0.00042   0.00002  -0.00029   0.00107   0.00078   0.00036
    D4       -3.14112   0.00001  -0.00001   0.00017   0.00015  -3.14097
    D5        3.14139   0.00000   0.00031   0.00034   0.00065  -3.14114
    D6       -0.00040   0.00001   0.00028   0.00058   0.00086   0.00046
    D7       -0.00018  -0.00001   0.00055  -0.00018   0.00037   0.00019
    D8        3.14121   0.00000   0.00053   0.00006   0.00059  -3.14138
    D9        0.00054  -0.00002   0.00021  -0.00128  -0.00107  -0.00053
   D10        3.14044   0.00001   0.00011   0.00038   0.00049   3.14094
   D11       -3.14107  -0.00002  -0.00002  -0.00079  -0.00081   3.14130
   D12       -0.00117   0.00001  -0.00012   0.00088   0.00075  -0.00041
   D13       -0.00191  -0.00001   0.00026  -0.00061  -0.00035  -0.00226
   D14       -3.14076   0.00000   0.00029  -0.00060  -0.00031  -3.14107
   D15        3.13879   0.00000  -0.00002   0.00029   0.00027   3.13906
   D16       -0.00006   0.00001   0.00001   0.00030   0.00031   0.00026
   D17        0.00404  -0.00000  -0.00013   0.00032   0.00019   0.00422
   D18        3.13270   0.00003   0.00071   0.00051   0.00121   3.13391
   D19       -3.14029  -0.00001  -0.00016   0.00030   0.00014  -3.14015
   D20       -0.01163   0.00002   0.00067   0.00050   0.00117  -0.01046
   D21        3.14085  -0.00001   0.00008  -0.00084  -0.00076   3.14009
   D22       -0.00390  -0.00000   0.00004  -0.00052  -0.00048  -0.00438
   D23        0.01218  -0.00004  -0.00074  -0.00102  -0.00177   0.01041
   D24       -3.13258  -0.00003  -0.00078  -0.00070  -0.00149  -3.13406
   D25        1.57080  -0.00007  -0.00000   0.00000  -0.00000   1.57080
   D26       -1.57237  -0.00004   0.00101  -0.00040   0.00061  -1.57176
   D27       -1.58402  -0.00004   0.00085   0.00019   0.00104  -1.58299
   D28        1.55600  -0.00001   0.00186  -0.00021   0.00165   1.55764
   D29        0.00166   0.00002  -0.00009   0.00103   0.00094   0.00260
   D30       -3.13824  -0.00001   0.00001  -0.00064  -0.00063  -3.13887
   D31        3.14008   0.00002  -0.00013   0.00135   0.00122   3.14131
   D32        0.00019  -0.00001  -0.00003  -0.00032  -0.00035  -0.00016
   D33       -0.00078  -0.00000   0.00075  -0.00087  -0.00012  -0.00090
   D34        3.14060   0.00002   0.00068  -0.00030   0.00038   3.14098
   D35       -3.14074  -0.00003  -0.00030  -0.00045  -0.00075  -3.14150
   D36        0.00064  -0.00002  -0.00037   0.00012  -0.00025   0.00038
   D37       -0.00031   0.00001  -0.00006   0.00049   0.00043   0.00012
   D38       -3.14139  -0.00001   0.00013  -0.00029  -0.00016  -3.14155
   D39        3.14108   0.00002  -0.00009   0.00074   0.00065  -3.14145
   D40        0.00000  -0.00000   0.00010  -0.00004   0.00006   0.00006
         Item               Value     Threshold  Converged?
 Maximum Force            0.000274     0.000450     YES
 RMS     Force            0.000063     0.000300     YES
 Maximum Displacement     0.005106     0.001800     NO 
 RMS     Displacement     0.001371     0.001200     NO 
 Predicted change in Energy=-8.307662D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:38:05 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.288288   -1.405537    0.148112
      2          6           0       -0.600708   -0.823001   -0.794704
      3          6           0       -0.673681    0.570498   -0.952869
      4          6           0        0.136077    1.435322   -0.173910
      5          6           0        1.026041    0.860321    0.765861
      6          1           0       -1.241360   -1.468013   -1.409863
      7          1           0       -1.368746    0.998993   -1.687685
      8          1           0        1.663121    1.512804    1.378194
      9          6           0        0.061685    2.943922   -0.354808
     10          6           0       -0.769587    3.743254    0.322905
     11          1           0       -1.470198    3.353551    1.071657
     12          1           0        0.751223    3.375283   -1.099579
     13          1           0       -0.787219    4.827682    0.158661
     14          6           0        0.403013   -2.885913    0.353932
     15          1           0        1.135061   -3.182989    1.120004
     16          6           0       -0.285755   -3.841325   -0.293010
     17          1           0       -1.028647   -3.614382   -1.066158
     18          1           0       -0.130176   -4.903345   -0.070388
     19          6           0        1.098573   -0.534352    0.923936
     20          1           0        1.792995   -0.962771    1.659713
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420762   0.000000
     3  C    2.458101   1.404343   0.000000
     4  C    2.863101   2.455251   1.417888   0.000000
     5  C    2.461709   2.813405   2.434561   1.416274   0.000000
     6  H    2.184265   1.097678   2.164862   3.443003   3.911013
     7  H    3.449301   2.169552   1.098489   2.178621   3.431345
     8  H    3.452533   3.911827   3.432556   2.178737   1.098434
     9  C    4.384298   3.849932   2.555696   1.521227   2.554853
    10  C    5.259250   4.704068   3.420991   2.528558   3.425171
    11  H    5.156950   4.656490   3.532496   2.794845   3.541316
    12  H    4.962589   4.421115   3.149396   2.235781   3.143314
    13  H    6.325334   5.733577   4.401364   3.531456   4.404152
    14  C    1.499012   2.565624   3.848867   4.361530   3.819964
    15  H    2.195662   3.499792   4.653710   4.899080   4.060254
    16  C    2.541098   3.075902   4.477732   5.294822   4.994747
    17  H    2.843900   2.837011   4.201435   5.258536   5.253666
    18  H    3.529520   4.170761   5.571098   6.345101   5.937676
    19  C    1.420362   2.434050   2.807842   2.451791   1.405476
    20  H    2.178330   3.431255   3.906532   3.443603   2.170450
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.485865   0.000000
     8  H    5.009446   4.342331   0.000000
     9  C    4.719771   2.757797   2.759708   0.000000
    10  C    5.512019   3.454336   3.465056   1.337625   0.000000
    11  H    5.427502   3.628802   3.646917   2.132900   1.096975
    12  H    5.246349   3.238348   3.231059   1.102823   2.114646
    13  H    6.504020   4.290225   4.298818   2.129047   1.096936
    14  C    2.797388   4.732845   4.688891   5.882669   6.732148
    15  H    3.871531   5.625046   4.732440   6.392671   7.227441
    16  C    2.791623   5.152346   5.937823   6.794418   7.624913
    17  H    2.184098   4.667461   6.285580   6.686269   7.492091
    18  H    3.851030   6.243981   6.817718   7.854763   8.679125
    19  C    3.434185   3.906325   2.171616   3.848209   4.706291
    20  H    4.345674   5.005017   2.494914   4.724191   5.522731
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106356   0.000000
    13  H    1.863621   2.461592   0.000000
    14  C    6.554004   6.437121   7.807325   0.000000
    15  H    7.036765   6.934322   8.293985   1.100461   0.000000
    16  C    7.418320   7.335211   8.695237   1.343781   2.109202
    17  H    7.301870   7.212800   8.533869   2.144055   3.105968
    18  H    8.442527   8.388789   9.755873   2.129406   2.444889
    19  C    4.662209   4.415939   5.735265   2.517647   2.656135
    20  H    5.442874   5.245731   6.514599   2.708429   2.377715
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095970   0.000000
    18  H    1.096199   1.860170   0.000000
    19  C    3.785947   4.239354   4.646139   0.000000
    20  H    4.052209   4.735301   4.713805   1.098696   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.53D-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        1.420136    0.227800    0.000235
      2          6           0        0.795019   -1.044392   -0.096310
      3          6           0       -0.599845   -1.156307   -0.214669
      4          6           0       -1.423689   -0.002564   -0.238387
      5          6           0       -0.806037    1.268506   -0.145008
      6          1           0        1.407660   -1.955019   -0.078236
      7          1           0       -1.061676   -2.150338   -0.287424
      8          1           0       -1.426316    2.174866   -0.162969
      9          6           0       -2.933493   -0.127030   -0.376706
     10          6           0       -3.777573   -0.235242    0.655312
     11          1           0       -3.427651   -0.242318    1.694955
     12          1           0       -3.325609   -0.123758   -1.407460
     13          1           0       -4.860872   -0.322245    0.506438
     14          6           0        2.903784    0.399660    0.127868
     15          1           0        3.236209    1.446695    0.192867
     16          6           0        3.823983   -0.578799    0.167850
     17          1           0        3.561049   -1.641069    0.107860
     18          1           0        4.891935   -0.350820    0.263532
     19          6           0        0.589977    1.379997   -0.026366
     20          1           0        1.051696    2.374225    0.047525
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3131493           0.6843360           0.6111653
 Leave Link  202 at Wed Apr  4 10:38:05 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.4203523666 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=      5 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 Wed Apr  4 10:38:05 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:38:05 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:38:05 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000014   -0.000033    0.000048 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:38:05 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.299549034386    
 DIIS: error= 9.29D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.299549034386     IErMin= 1 ErrMin= 9.29D-05
 ErrMax= 9.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-07 BMatP= 8.85D-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=4.20D-05 MaxDP=4.30D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.299551582142     Delta-E=       -0.000002547757 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.299551582142     IErMin= 2 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 8.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-01 0.109D+01
 Coeff:     -0.926D-01 0.109D+01
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.45D-06 MaxDP=1.11D-04 DE=-2.55D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.299551601121     Delta-E=       -0.000000018978 Rises=F Damp=F
 DIIS: error= 2.57D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.299551601121     IErMin= 2 ErrMin= 1.35D-05
 ErrMax= 2.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.630D-01 0.675D+00 0.388D+00
 Coeff:     -0.630D-01 0.675D+00 0.388D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.87D-06 MaxDP=8.63D-05 DE=-1.90D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.299551621456     Delta-E=       -0.000000020336 Rises=F Damp=F
 DIIS: error= 3.24D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.299551621456     IErMin= 4 ErrMin= 3.24D-06
 ErrMax= 3.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-10 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.782D-02 0.694D-01 0.131D+00 0.807D+00
 Coeff:     -0.782D-02 0.694D-01 0.131D+00 0.807D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=5.50D-07 MaxDP=1.15D-05 DE=-2.03D-08 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.299551621748     Delta-E=       -0.000000000291 Rises=F Damp=F
 DIIS: error= 2.12D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.299551621748     IErMin= 5 ErrMin= 2.12D-06
 ErrMax= 2.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 3.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-03-0.150D-01 0.473D-01 0.487D+00 0.480D+00
 Coeff:      0.524D-03-0.150D-01 0.473D-01 0.487D+00 0.480D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.68D-07 MaxDP=5.58D-06 DE=-2.91D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.299551621907     Delta-E=       -0.000000000160 Rises=F Damp=F
 DIIS: error= 3.44D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.299551621907     IErMin= 6 ErrMin= 3.44D-07
 ErrMax= 3.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 1.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.827D-03-0.113D-01 0.812D-02 0.121D+00 0.190D+00 0.691D+00
 Coeff:      0.827D-03-0.113D-01 0.812D-02 0.121D+00 0.190D+00 0.691D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.02D-08 MaxDP=9.27D-07 DE=-1.60D-10 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.299551621908     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.299551621908     IErMin= 7 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-13 BMatP= 3.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.435D-03-0.504D-02-0.768D-03 0.159D-01 0.567D-01 0.407D+00
 Coeff-Com:  0.526D+00
 Coeff:      0.435D-03-0.504D-02-0.768D-03 0.159D-01 0.567D-01 0.407D+00
 Coeff:      0.526D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.36D-08 MaxDP=5.06D-07 DE=-1.02D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.299551621911     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 4.10D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.299551621911     IErMin= 8 ErrMin= 4.10D-08
 ErrMax= 4.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-14 BMatP= 9.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-03-0.208D-02-0.108D-02 0.253D-03 0.179D-01 0.182D+00
 Coeff-Com:  0.305D+00 0.498D+00
 Coeff:      0.190D-03-0.208D-02-0.108D-02 0.253D-03 0.179D-01 0.182D+00
 Coeff:      0.305D+00 0.498D+00
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=6.94D-09 MaxDP=2.13D-07 DE=-3.18D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.299551622     A.U. after    8 cycles
            NFock=  8  Conv=0.69D-08     -V/T= 2.0172
 KE= 3.758529290284D+02 PE=-1.775521269430D+03 EE= 5.719484364130D+02
 Leave Link  502 at Wed Apr  4 10:38:11 2018, MaxMem=    52428800 cpu:              23.0 elap:               5.8
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:38:11 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:38:11 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:38:13 2018, MaxMem=    52428800 cpu:               6.9 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.47944444D-02 4.85857578D-03-1.40362683D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000105202   -0.000041453   -0.000065688
      2        6           0.000049570   -0.000089148    0.000017541
      3        6          -0.000022830    0.000091936    0.000033609
      4        6          -0.000009874    0.000021460   -0.000057947
      5        6           0.000034251   -0.000064612    0.000034798
      6        1          -0.000009356    0.000007693   -0.000001980
      7        1          -0.000012706   -0.000016098    0.000001663
      8        1          -0.000007710    0.000011794    0.000006732
      9        6           0.000031701    0.000025206    0.000046482
     10        6          -0.000035452   -0.000063503   -0.000044167
     11        1           0.000009360    0.000003565    0.000007750
     12        1           0.000015563    0.000005492    0.000009107
     13        1          -0.000003584    0.000016772   -0.000007879
     14        6           0.000000353   -0.000015841    0.000012384
     15        1          -0.000002696    0.000003124   -0.000000915
     16        6           0.000011900    0.000003464    0.000002666
     17        1          -0.000002924    0.000007384    0.000002392
     18        1           0.000000023   -0.000000776   -0.000001810
     19        6           0.000071615    0.000092521    0.000008588
     20        1          -0.000012004    0.000001020   -0.000003324
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000105202 RMS     0.000035519
 Leave Link  716 at Wed Apr  4 10:38:13 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.000088371 RMS     0.000018284
 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 = .16568D-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= -8.28D-07 DEPred=-8.31D-07 R= 9.96D-01
 Trust test= 9.96D-01 RLast= 5.44D-03 DXMaxT set to 1.88D+00
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00237   0.01039   0.01692   0.01834   0.01953
     Eigenvalues ---    0.01976   0.02096   0.02123   0.02176   0.02352
     Eigenvalues ---    0.02662   0.02749   0.02919   0.03595   0.04153
     Eigenvalues ---    0.04393   0.13390   0.14396   0.15032   0.15666
     Eigenvalues ---    0.15928   0.16003   0.16019   0.16048   0.16069
     Eigenvalues ---    0.16308   0.17442   0.18697   0.21899   0.22772
     Eigenvalues ---    0.22976   0.24039   0.24752   0.32526   0.33554
     Eigenvalues ---    0.33655   0.33888   0.33941   0.34055   0.34103
     Eigenvalues ---    0.34140   0.34330   0.34471   0.34712   0.34981
     Eigenvalues ---    0.36221   0.40481   0.40810   0.45762   0.46651
     Eigenvalues ---    0.48655   0.57432   0.695211000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     5    4    3    2
 RFO step:  Lambda=-1.31148907D-07.
 NNeg= 0 NGDIIS= 4 SimSw=  2.50D-01 Rises=F DC= -8.28D-07 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1798626865D-03 NUsed= 4 OKEnD=F EnDIS=F
 InvSVX:  RCond= 2.12D-06 Info=           0 Equed=N FErr=  3.18D-15 BErr=  7.02D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.82543    0.22331   -0.05394    0.00520
 Iteration  1 RMS(Cart)=  0.00022890 RMS(Int)=  0.00000331
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000331
 Iteration  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.00000010
 ITry= 1 IFail=0 DXMaxC= 8.91D-04 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68485  -0.00004   0.00007  -0.00020  -0.00013   2.68473
    R2        2.83272   0.00001  -0.00001   0.00002   0.00002   2.83274
    R3        2.68410   0.00009   0.00008   0.00013   0.00021   2.68431
    R4        2.65382   0.00006  -0.00001   0.00016   0.00014   2.65397
    R5        2.07431   0.00000   0.00001  -0.00001   0.00000   2.07431
    R6        2.67942  -0.00000   0.00022  -0.00027  -0.00005   2.67937
    R7        2.07584   0.00000   0.00001  -0.00001   0.00000   2.07585
    R8        2.67637   0.00004  -0.00003   0.00015   0.00011   2.67648
    R9        2.87470  -0.00001  -0.00001  -0.00003  -0.00003   2.87467
   R10        2.07574   0.00001   0.00003  -0.00001   0.00002   2.07576
   R11        2.65596  -0.00004   0.00003  -0.00015  -0.00012   2.65585
   R12        2.52774  -0.00003   0.00011  -0.00012  -0.00001   2.52773
   R13        2.08403   0.00001   0.00010  -0.00010   0.00000   2.08404
   R14        2.07298  -0.00000  -0.00002   0.00002  -0.00001   2.07298
   R15        2.07291   0.00002   0.00007  -0.00003   0.00004   2.07295
   R16        2.07957  -0.00000   0.00001  -0.00002  -0.00001   2.07956
   R17        2.53938  -0.00001  -0.00005   0.00004  -0.00001   2.53937
   R18        2.07108   0.00000   0.00001  -0.00001   0.00000   2.07108
   R19        2.07152   0.00000  -0.00000   0.00001   0.00000   2.07152
   R20        2.07623  -0.00001  -0.00002  -0.00001  -0.00003   2.07621
    A1        2.14590   0.00002  -0.00008   0.00017   0.00009   2.14599
    A2        2.05776  -0.00001   0.00002  -0.00006  -0.00004   2.05772
    A3        2.07953  -0.00001   0.00006  -0.00011  -0.00005   2.07948
    A4        2.11076  -0.00001  -0.00006   0.00004  -0.00002   2.11074
    A5        2.08996   0.00001  -0.00001   0.00010   0.00009   2.09005
    A6        2.08246  -0.00001   0.00007  -0.00015  -0.00008   2.08239
    A7        2.11026   0.00001   0.00004   0.00001   0.00005   2.11031
    A8        2.08896  -0.00002  -0.00004  -0.00010  -0.00013   2.08882
    A9        2.08396   0.00002  -0.00001   0.00009   0.00009   2.08405
   A10        2.06665  -0.00000  -0.00003  -0.00000  -0.00003   2.06662
   A11        2.10786  -0.00002   0.00007  -0.00016  -0.00008   2.10779
   A12        2.10861   0.00002  -0.00007   0.00016   0.00010   2.10871
   A13        2.08655  -0.00001  -0.00000  -0.00007  -0.00008   2.08648
   A14        2.10590  -0.00001  -0.00000  -0.00002  -0.00002   2.10589
   A15        2.09072   0.00001   0.00000   0.00009   0.00009   2.09082
   A16        2.16851  -0.00004   0.00005  -0.00027  -0.00021   2.16830
   A17        2.02375   0.00002   0.00008   0.00000   0.00010   2.02386
   A18        2.09092   0.00002  -0.00018   0.00027   0.00011   2.09103
   A19        2.12991   0.00000  -0.00001  -0.00001  -0.00003   2.12989
   A20        2.12338  -0.00000   0.00002   0.00001   0.00003   2.12341
   A21        2.02989  -0.00000  -0.00001   0.00000  -0.00001   2.02988
   A22        1.99664   0.00000   0.00001   0.00001   0.00001   1.99666
   A23        2.21033  -0.00001  -0.00000  -0.00005  -0.00006   2.21027
   A24        2.07621   0.00001  -0.00000   0.00004   0.00004   2.07626
   A25        2.14104  -0.00001   0.00000  -0.00007  -0.00007   2.14097
   A26        2.11566   0.00001  -0.00002   0.00007   0.00005   2.11571
   A27        2.02649   0.00000   0.00002   0.00001   0.00002   2.02651
   A28        2.11503   0.00001   0.00002   0.00003   0.00005   2.11509
   A29        2.07966  -0.00001   0.00006  -0.00014  -0.00008   2.07958
   A30        2.08849  -0.00000  -0.00008   0.00011   0.00003   2.08852
    D1       -3.14148  -0.00001  -0.00014  -0.00003  -0.00017   3.14153
    D2        0.00038   0.00000   0.00012  -0.00003   0.00010   0.00047
    D3        0.00036  -0.00001  -0.00039   0.00007  -0.00032   0.00004
    D4       -3.14097   0.00000  -0.00013   0.00008  -0.00006  -3.14102
    D5       -3.14114  -0.00000   0.00003   0.00004   0.00007  -3.14108
    D6        0.00046   0.00000  -0.00003   0.00013   0.00010   0.00057
    D7        0.00019   0.00000   0.00029  -0.00007   0.00022   0.00042
    D8       -3.14138   0.00000   0.00023   0.00003   0.00026  -3.14112
    D9       -0.00053   0.00001   0.00035   0.00013   0.00048  -0.00005
   D10        3.14094  -0.00000   0.00006  -0.00007  -0.00001   3.14093
   D11        3.14130   0.00001   0.00010   0.00023   0.00033  -3.14155
   D12       -0.00041  -0.00000  -0.00019   0.00003  -0.00016  -0.00057
   D13       -0.00226   0.00001   0.00016  -0.00020  -0.00004  -0.00230
   D14       -3.14107   0.00001   0.00021   0.00009   0.00031  -3.14076
   D15        3.13906  -0.00000  -0.00010  -0.00020  -0.00030   3.13876
   D16        0.00026   0.00000  -0.00004   0.00009   0.00004   0.00030
   D17        0.00422  -0.00001   0.00013   0.00012   0.00025   0.00447
   D18        3.13391   0.00001  -0.00012   0.00008  -0.00003   3.13388
   D19       -3.14015  -0.00001   0.00007  -0.00017  -0.00010  -3.14024
   D20       -0.01046   0.00000  -0.00017  -0.00020  -0.00037  -0.01083
   D21        3.14009   0.00001   0.00001   0.00004   0.00004   3.14014
   D22       -0.00438   0.00001  -0.00018   0.00008  -0.00009  -0.00447
   D23        0.01041  -0.00000   0.00025   0.00007   0.00032   0.01073
   D24       -3.13406  -0.00000   0.00006   0.00012   0.00018  -3.13388
   D25        1.57080  -0.00005   0.00000   0.00000  -0.00000   1.57080
   D26       -1.57176  -0.00003  -0.00028  -0.00000  -0.00028  -1.57203
   D27       -1.58299  -0.00004  -0.00025  -0.00004  -0.00029  -1.58327
   D28        1.55764  -0.00001  -0.00053  -0.00004  -0.00056   1.55708
   D29        0.00260  -0.00001  -0.00006  -0.00021  -0.00027   0.00233
   D30       -3.13887   0.00000   0.00022  -0.00001   0.00022  -3.13865
   D31        3.14131  -0.00001  -0.00025  -0.00017  -0.00041   3.14089
   D32       -0.00016   0.00000   0.00004   0.00004   0.00008  -0.00008
   D33       -0.00090   0.00002  -0.00003   0.00013   0.00010  -0.00079
   D34        3.14098   0.00002   0.00001   0.00010   0.00011   3.14109
   D35       -3.14150  -0.00000   0.00026   0.00013   0.00039  -3.14110
   D36        0.00038  -0.00001   0.00029   0.00010   0.00039   0.00078
   D37        0.00012  -0.00000  -0.00011  -0.00001  -0.00012   0.00000
   D38       -3.14155  -0.00000   0.00012  -0.00015  -0.00003  -3.14158
   D39       -3.14145  -0.00000  -0.00017   0.00009  -0.00008  -3.14153
   D40        0.00006  -0.00000   0.00006  -0.00005   0.00001   0.00007
         Item               Value     Threshold  Converged?
 Maximum Force            0.000088     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.000891     0.001800     YES
 RMS     Displacement     0.000229     0.001200     YES
 Predicted change in Energy=-6.544748D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4208         -DE/DX =    0.0                 !
 ! R2    R(1,14)                 1.499          -DE/DX =    0.0                 !
 ! R3    R(1,19)                 1.4204         -DE/DX =    0.0001              !
 ! R4    R(2,3)                  1.4043         -DE/DX =    0.0001              !
 ! R5    R(2,6)                  1.0977         -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.4179         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0985         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4163         -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)                 1.4055         -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)                1.0969         -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)             122.9511         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.9007         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1482         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.9375         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7461         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3164         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9091         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6884         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.4023         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.4102         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              120.7716         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              120.8146         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.5507         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.6594         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.7897         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             124.2467         -DE/DX =    0.0                 !
 ! A17   A(4,9,12)             115.9526         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            119.8007         -DE/DX =    0.0                 !
 ! A19   A(9,10,11)            122.0351         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.6608         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.3041         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.3993         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6424         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9583         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6724         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2184         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1092         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1825         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.156          -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6615         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           180.0063         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.0216         -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)             0.0207         -DE/DX =    0.0                 !
 ! D4    D(19,1,2,6)          -179.964          -DE/DX =    0.0                 !
 ! D5    D(2,1,14,15)         -179.9743         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)            0.0266         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.0111         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)        -179.9879         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)            -0.0304         -DE/DX =    0.0                 !
 ! D10   D(2,1,19,20)          179.9625         -DE/DX =    0.0                 !
 ! D11   D(14,1,19,5)         -180.0166         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.0237         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)             -0.1297         -DE/DX =    0.0                 !
 ! D14   D(1,2,3,7)           -179.9702         -DE/DX =    0.0                 !
 ! D15   D(6,2,3,4)            179.8551         -DE/DX =    0.0                 !
 ! D16   D(6,2,3,7)              0.0146         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,5)              0.242          -DE/DX =    0.0                 !
 ! D18   D(2,3,4,9)            179.5599         -DE/DX =    0.0                 !
 ! D19   D(7,3,4,5)           -179.9171         -DE/DX =    0.0                 !
 ! D20   D(7,3,4,9)             -0.5992         -DE/DX =    0.0                 !
 ! D21   D(3,4,5,8)            179.9141         -DE/DX =    0.0                 !
 ! D22   D(3,4,5,19)            -0.251          -DE/DX =    0.0                 !
 ! D23   D(9,4,5,8)              0.5965         -DE/DX =    0.0                 !
 ! D24   D(9,4,5,19)          -179.5686         -DE/DX =    0.0                 !
 ! D25   D(3,4,9,10)            90.0            -DE/DX =   -0.0001              !
 ! D26   D(3,4,9,12)           -90.055          -DE/DX =    0.0                 !
 ! D27   D(5,4,9,10)           -90.6985         -DE/DX =    0.0                 !
 ! D28   D(5,4,9,12)            89.2464         -DE/DX =    0.0                 !
 ! D29   D(4,5,19,1)             0.149          -DE/DX =    0.0                 !
 ! D30   D(4,5,19,20)         -179.8439         -DE/DX =    0.0                 !
 ! D31   D(8,5,19,1)           179.9835         -DE/DX =    0.0                 !
 ! D32   D(8,5,19,20)           -0.0093         -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)           -0.0515         -DE/DX =    0.0                 !
 ! D34   D(4,9,10,13)          179.9649         -DE/DX =    0.0                 !
 ! D35   D(12,9,10,11)        -179.9944         -DE/DX =    0.0                 !
 ! D36   D(12,9,10,13)           0.0219         -DE/DX =    0.0                 !
 ! D37   D(1,14,16,17)           0.007          -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)        -179.9973         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -179.9921         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0036         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.02992153 RMS(Int)=  0.04691206
 Iteration  2 RMS(Cart)=  0.01372709 RMS(Int)=  0.04415011
 Iteration  3 RMS(Cart)=  0.00616619 RMS(Int)=  0.04315556
 Iteration  4 RMS(Cart)=  0.00278820 RMS(Int)=  0.04276117
 Iteration  5 RMS(Cart)=  0.00126344 RMS(Int)=  0.04259422
 Iteration  6 RMS(Cart)=  0.00057299 RMS(Int)=  0.04252097
 Iteration  7 RMS(Cart)=  0.00025995 RMS(Int)=  0.04248825
 Iteration  8 RMS(Cart)=  0.00011795 RMS(Int)=  0.04247351
 Iteration  9 RMS(Cart)=  0.00005352 RMS(Int)=  0.04246684
 Iteration 10 RMS(Cart)=  0.00002429 RMS(Int)=  0.04246382
 Iteration 11 RMS(Cart)=  0.00001102 RMS(Int)=  0.04246245
 Iteration 12 RMS(Cart)=  0.00000500 RMS(Int)=  0.04246183
 Iteration 13 RMS(Cart)=  0.00000227 RMS(Int)=  0.04246154
 Iteration 14 RMS(Cart)=  0.00000103 RMS(Int)=  0.04246142
 Iteration 15 RMS(Cart)=  0.00000047 RMS(Int)=  0.04246136
 Iteration  1 RMS(Cart)=  0.03033746 RMS(Int)=  0.03031060
 Iteration  2 RMS(Cart)=  0.03060437 RMS(Int)=  0.02824726
 Iteration  3 RMS(Cart)=  0.02774911 RMS(Int)=  0.03208791
 Iteration  4 RMS(Cart)=  0.01534628 RMS(Int)=  0.03597075
 Iteration  5 RMS(Cart)=  0.00843047 RMS(Int)=  0.03846724
 Iteration  6 RMS(Cart)=  0.00461391 RMS(Int)=  0.03991940
 Iteration  7 RMS(Cart)=  0.00251989 RMS(Int)=  0.04073493
 Iteration  8 RMS(Cart)=  0.00137468 RMS(Int)=  0.04118605
 Iteration  9 RMS(Cart)=  0.00074946 RMS(Int)=  0.04143376
 Iteration 10 RMS(Cart)=  0.00040846 RMS(Int)=  0.04156929
 Iteration 11 RMS(Cart)=  0.00022257 RMS(Int)=  0.04164329
 Iteration 12 RMS(Cart)=  0.00012126 RMS(Int)=  0.04168365
 Iteration 13 RMS(Cart)=  0.00006607 RMS(Int)=  0.04170565
 Iteration 14 RMS(Cart)=  0.00003599 RMS(Int)=  0.04171764
 Iteration 15 RMS(Cart)=  0.00001961 RMS(Int)=  0.04172418
 Iteration 16 RMS(Cart)=  0.00001068 RMS(Int)=  0.04172774
 Iteration 17 RMS(Cart)=  0.00000582 RMS(Int)=  0.04172968
 Iteration 18 RMS(Cart)=  0.00000317 RMS(Int)=  0.04173073
 Iteration 19 RMS(Cart)=  0.00000173 RMS(Int)=  0.04173131
 Iteration 20 RMS(Cart)=  0.00000094 RMS(Int)=  0.04173162
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:38:13 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.247094   -1.414036    0.147963
      2          6           0       -0.610381   -0.874224   -0.845758
      3          6           0       -0.737304    0.514439   -1.013706
      4          6           0       -0.049808    1.425967   -0.168989
      5          6           0        0.854156    0.885545    0.780572
      6          1           0       -1.176633   -1.548834   -1.501444
      7          1           0       -1.391693    0.905695   -1.804876
      8          1           0        1.452608    1.565901    1.401676
      9          6           0       -0.089489    2.921876   -0.444099
     10          6           0       -0.575693    3.823081    0.425653
     11          1           0       -1.101203    3.526449    1.345228
     12          1           0        0.543454    3.289646   -1.269719
     13          1           0       -0.469951    4.902441    0.256512
     14          6           0        0.419421   -2.887153    0.366208
     15          1           0        1.125016   -3.148143    1.169533
     16          6           0       -0.191288   -3.875090   -0.310187
     17          1           0       -0.904161   -3.684563   -1.120741
     18          1           0        0.001630   -4.928349   -0.075159
     19          6           0        0.982588   -0.503737    0.950566
     20          1           0        1.671636   -0.896912    1.710766
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.419205   0.000000
     3  C    2.457138   1.404528   0.000000
     4  C    2.873016   2.462343   1.420240   0.000000
     5  C    2.461054   2.808310   2.426911   1.418052   0.000000
     6  H    2.183051   1.098027   2.165177   3.448856   3.906136
     7  H    3.446789   2.167595   1.098752   2.178867   3.424731
     8  H    3.450374   3.906544   3.425691   2.178032   1.098544
     9  C    4.389073   3.852666   2.557317   1.521515   2.556742
    10  C    5.308623   4.866452   3.611784   2.525135   3.286267
    11  H    5.259252   4.940369   3.843071   2.794693   3.334162
    12  H    4.921613   4.341531   3.067191   2.244297   3.174891
    13  H    6.357972   5.882565   4.575969   3.527527   4.261848
    14  C    1.499134   2.565392   3.848766   4.371454   3.820202
    15  H    2.195787   3.499101   4.652878   4.908597   4.061440
    16  C    2.541431   3.076959   4.478955   5.304824   4.994632
    17  H    2.844344   2.839001   4.203678   5.268136   5.252862
    18  H    3.529935   4.171848   5.572328   6.355217   5.938050
    19  C    1.419072   2.429319   2.802334   2.458252   1.405524
    20  H    2.176945   3.426942   3.900980   3.448566   2.170411
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.482546   0.000000
     8  H    5.004256   4.336807   0.000000
     9  C    4.720922   2.759064   2.761090   0.000000
    10  C    5.738666   3.761948   3.187708   1.343515   0.000000
    11  H    5.819598   4.108027   3.220075   2.142607   1.099895
    12  H    5.140358   3.116794   3.306692   1.103412   2.100316
    13  H    6.723745   4.590523   4.017479   2.135004   1.097638
    14  C    2.797608   4.730691   4.687148   5.887309   6.783880
    15  H    3.871627   5.622681   4.731111   6.397184   7.214133
    16  C    2.793110   5.150823   5.936097   6.799047   7.742807
    17  H    2.186439   4.666497   6.283654   6.690783   7.672283
    18  H    3.852755   6.242543   6.816279   7.859419   8.784739
    19  C    3.430279   3.900791   2.169751   3.850879   4.628728
    20  H    4.342341   4.999311   2.491777   4.725267   5.383338
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.098212   0.000000
    13  H    1.864708   2.440794   0.000000
    14  C    6.663713   6.390970   7.840969   0.000000
    15  H    7.038259   6.908929   8.257689   1.100596   0.000000
    16  C    7.638790   7.265948   8.800219   1.344059   2.109664
    17  H    7.623550   7.124421   8.707583   2.144469   3.106552
    18  H    8.643920   8.322019   9.847681   2.129750   2.445484
    19  C    4.554156   4.417269   5.640775   2.517798   2.657276
    20  H    5.233390   5.261497   6.350885   2.708679   2.379026
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096124   0.000000
    18  H    1.096271   1.860297   0.000000
    19  C    3.785961   4.238843   4.646675   0.000000
    20  H    4.052688   4.735310   4.714970   1.098761   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        1.423062    0.233718   -0.005225
      2          6           0        0.852554   -1.065742   -0.013420
      3          6           0       -0.538394   -1.243620   -0.092922
      4          6           0       -1.423964   -0.133670   -0.122227
      5          6           0       -0.849767    1.161733   -0.177921
      6          1           0        1.505338   -1.947453    0.032648
      7          1           0       -0.952649   -2.260949   -0.119200
      8          1           0       -1.506098    2.037715   -0.271109
      9          6           0       -2.915878   -0.335264   -0.342586
     10          6           0       -3.853654    0.040780    0.542965
     11          1           0       -3.598172    0.401936    1.549972
     12          1           0       -3.238017   -0.553806   -1.375051
     13          1           0       -4.923426    0.004029    0.299969
     14          6           0        2.900040    0.477322    0.075991
     15          1           0        3.186765    1.539851    0.064419
     16          6           0        3.863615   -0.456079    0.158333
     17          1           0        3.646962   -1.530459    0.174331
     18          1           0        4.922221   -0.176625    0.213739
     19          6           0        0.541852    1.342133   -0.098231
     20          1           0        0.960290    2.357901   -0.118258
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5054755           0.6769674           0.6035707
 Leave Link  202 at Wed Apr  4 10:38:13 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.0100098395 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=      5 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 Wed Apr  4 10:38:13 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:38:13 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:38:14 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    0.998499    0.054448    0.001675   -0.005652 Ang=   6.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:38:14 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.224903248576    
 DIIS: error= 2.24D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.224903248576     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
 Gap=     0.512 Goal=   None    Shift=    0.000
 GapD=    0.512 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=7.33D-03 MaxDP=1.15D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.295785781388     Delta-E=       -0.070882532812 Rises=F Damp=F
 DIIS: error= 2.53D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.295785781388     IErMin= 2 ErrMin= 2.53D-03
 ErrMax= 2.53D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-04 BMatP= 2.25D-02
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02
 Coeff-Com: -0.975D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.951D-01 0.110D+01
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=8.54D-04 MaxDP=1.19D-02 DE=-7.09D-02 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.296801013272     Delta-E=       -0.001015231884 Rises=F Damp=F
 DIIS: error= 5.48D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.296801013272     IErMin= 3 ErrMin= 5.48D-04
 ErrMax= 5.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.97D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03
 Coeff-Com: -0.256D-01 0.243D+00 0.782D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.254D-01 0.242D+00 0.783D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=2.08D-04 MaxDP=5.01D-03 DE=-1.02D-03 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.296807258344     Delta-E=       -0.000006245073 Rises=F Damp=F
 DIIS: error= 6.36D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.296807258344     IErMin= 3 ErrMin= 5.48D-04
 ErrMax= 6.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 2.12D-05
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03
 Coeff-Com: -0.554D-02 0.350D-01 0.490D+00 0.480D+00
 Coeff-En:   0.000D+00 0.000D+00 0.452D+00 0.548D+00
 Coeff:     -0.550D-02 0.348D-01 0.490D+00 0.481D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=2.51D-03 DE=-6.25D-06 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.296834906130     Delta-E=       -0.000027647786 Rises=F Damp=F
 DIIS: error= 5.83D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.296834906130     IErMin= 5 ErrMin= 5.83D-05
 ErrMax= 5.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 1.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-03-0.370D-02 0.103D+00 0.143D+00 0.757D+00
 Coeff:     -0.167D-03-0.370D-02 0.103D+00 0.143D+00 0.757D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=3.64D-04 DE=-2.76D-05 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.296835121626     Delta-E=       -0.000000215496 Rises=F Damp=F
 DIIS: error= 4.59D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.296835121626     IErMin= 6 ErrMin= 4.59D-05
 ErrMax= 4.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 2.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.814D-03-0.821D-02-0.163D-01 0.845D-02 0.461D+00 0.554D+00
 Coeff:      0.814D-03-0.821D-02-0.163D-01 0.845D-02 0.461D+00 0.554D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=8.28D-06 MaxDP=1.96D-04 DE=-2.15D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.296835284440     Delta-E=       -0.000000162814 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.296835284440     IErMin= 7 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-09 BMatP= 1.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.435D-03-0.415D-02-0.127D-01-0.141D-02 0.215D+00 0.294D+00
 Coeff-Com:  0.509D+00
 Coeff:      0.435D-03-0.415D-02-0.127D-01-0.141D-02 0.215D+00 0.294D+00
 Coeff:      0.509D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=5.45D-05 DE=-1.63D-07 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.296835291457     Delta-E=       -0.000000007017 Rises=F Damp=F
 DIIS: error= 4.84D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.296835291457     IErMin= 8 ErrMin= 4.84D-06
 ErrMax= 4.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-10 BMatP= 6.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-03-0.165D-02-0.601D-02-0.191D-02 0.795D-01 0.116D+00
 Coeff-Com:  0.315D+00 0.499D+00
 Coeff:      0.178D-03-0.165D-02-0.601D-02-0.191D-02 0.795D-01 0.116D+00
 Coeff:      0.315D+00 0.499D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=7.00D-07 MaxDP=1.54D-05 DE=-7.02D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.296835292638     Delta-E=       -0.000000001181 Rises=F Damp=F
 DIIS: error= 4.81D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.296835292638     IErMin= 9 ErrMin= 4.81D-07
 ErrMax= 4.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 9.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-04-0.292D-03-0.116D-02-0.553D-03 0.123D-01 0.192D-01
 Coeff-Com:  0.810D-01 0.193D+00 0.696D+00
 Coeff:      0.325D-04-0.292D-03-0.116D-02-0.553D-03 0.123D-01 0.192D-01
 Coeff:      0.810D-01 0.193D+00 0.696D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=2.11D-06 DE=-1.18D-09 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.296835292663     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.79D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -382.296835292663     IErMin=10 ErrMin= 2.79D-07
 ErrMax= 2.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 2.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.891D-05-0.777D-04-0.325D-03-0.204D-03 0.273D-02 0.459D-02
 Coeff-Com:  0.275D-01 0.764D-01 0.374D+00 0.515D+00
 Coeff:      0.891D-05-0.777D-04-0.325D-03-0.204D-03 0.273D-02 0.459D-02
 Coeff:      0.275D-01 0.764D-01 0.374D+00 0.515D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=4.92D-08 MaxDP=9.85D-07 DE=-2.52D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.296835292668     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -382.296835292668     IErMin=11 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-13 BMatP= 3.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-05 0.102D-04 0.405D-04-0.957D-05-0.756D-03-0.989D-03
 Coeff-Com:  0.328D-03 0.600D-02 0.784D-01 0.280D+00 0.637D+00
 Coeff:     -0.100D-05 0.102D-04 0.405D-04-0.957D-05-0.756D-03-0.989D-03
 Coeff:      0.328D-03 0.600D-02 0.784D-01 0.280D+00 0.637D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.70D-08 MaxDP=4.63D-07 DE=-5.23D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.296835292665     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 3.44D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -382.296835292668     IErMin=12 ErrMin= 3.44D-08
 ErrMax= 3.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-14 BMatP= 4.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.998D-06 0.937D-05 0.397D-04 0.739D-05-0.516D-03-0.744D-03
 Coeff-Com: -0.155D-02-0.215D-02 0.148D-01 0.103D+00 0.337D+00 0.550D+00
 Coeff:     -0.998D-06 0.937D-05 0.397D-04 0.739D-05-0.516D-03-0.744D-03
 Coeff:     -0.155D-02-0.215D-02 0.148D-01 0.103D+00 0.337D+00 0.550D+00
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=6.04D-09 MaxDP=1.61D-07 DE= 3.52D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.296835293     A.U. after   12 cycles
            NFock= 12  Conv=0.60D-08     -V/T= 2.0172
 KE= 3.758492932383D+02 PE=-1.774709417924D+03 EE= 5.715532795531D+02
 Leave Link  502 at Wed Apr  4 10:38:22 2018, MaxMem=    52428800 cpu:              34.1 elap:               8.6
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:38:22 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:38:22 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:38:24 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-3.47379923D-02 4.49384563D-02-4.77688387D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000244247   -0.000939988    0.000275457
      2        6          -0.001297722    0.000832174   -0.001289237
      3        6          -0.003708574    0.000579234    0.001906081
      4        6           0.007487213   -0.004309837   -0.016119133
      5        6          -0.003843502    0.002652039    0.005345078
      6        1           0.000249062    0.000249349    0.000005438
      7        1          -0.000445722   -0.000165536    0.000325471
      8        1          -0.000402414    0.000110592    0.000471340
      9        6           0.011467217    0.006682114    0.020521684
     10        6          -0.002007769   -0.003147596   -0.002023913
     11        1          -0.000222494    0.000278335   -0.002652466
     12        1          -0.007298114   -0.003496040   -0.006559712
     13        1          -0.000771195   -0.000437953   -0.000528924
     14        6          -0.000039145   -0.000113847   -0.000036542
     15        1          -0.000065146    0.000009449   -0.000078870
     16        6           0.000037796    0.000260986    0.000110229
     17        1           0.000034686    0.000027664    0.000099086
     18        1           0.000022359    0.000041996   -0.000005818
     19        6           0.000361961    0.000632471    0.000432671
     20        1           0.000197257    0.000254392   -0.000197919
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020521684 RMS     0.004361797
 Leave Link  716 at Wed Apr  4 10:38:24 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007495350 RMS     0.001716751
 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 = .15478D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00237   0.01061   0.01692   0.01842   0.01953
     Eigenvalues ---    0.01977   0.02098   0.02125   0.02177   0.02428
     Eigenvalues ---    0.02663   0.02754   0.02918   0.03598   0.04153
     Eigenvalues ---    0.04382   0.13294   0.14187   0.14999   0.15652
     Eigenvalues ---    0.15917   0.16003   0.16018   0.16047   0.16067
     Eigenvalues ---    0.16305   0.17223   0.18625   0.21870   0.22672
     Eigenvalues ---    0.22929   0.23986   0.24744   0.32530   0.33555
     Eigenvalues ---    0.33655   0.33887   0.33942   0.34055   0.34103
     Eigenvalues ---    0.34138   0.34329   0.34470   0.34709   0.34979
     Eigenvalues ---    0.36209   0.40445   0.40782   0.45736   0.46646
     Eigenvalues ---    0.48649   0.57432   0.695151000.000001000.00000
     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=-7.22511111D-03 EMin= 2.36627124D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.06175315 RMS(Int)=  0.01869217
 Iteration  2 RMS(Cart)=  0.02853892 RMS(Int)=  0.00204542
 Iteration  3 RMS(Cart)=  0.00095916 RMS(Int)=  0.00181626
 Iteration  4 RMS(Cart)=  0.00000201 RMS(Int)=  0.00181626
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00181626
 Iteration  1 RMS(Cart)=  0.00026346 RMS(Int)=  0.00013137
 Iteration  2 RMS(Cart)=  0.00014500 RMS(Int)=  0.00014672
 Iteration  3 RMS(Cart)=  0.00007980 RMS(Int)=  0.00016590
 Iteration  4 RMS(Cart)=  0.00004392 RMS(Int)=  0.00017867
 Iteration  5 RMS(Cart)=  0.00002417 RMS(Int)=  0.00018623
 Iteration  6 RMS(Cart)=  0.00001330 RMS(Int)=  0.00019053
 Iteration  7 RMS(Cart)=  0.00000732 RMS(Int)=  0.00019293
 Iteration  8 RMS(Cart)=  0.00000403 RMS(Int)=  0.00019426
 Iteration  9 RMS(Cart)=  0.00000222 RMS(Int)=  0.00019500
 Iteration 10 RMS(Cart)=  0.00000122 RMS(Int)=  0.00019541
 Iteration 11 RMS(Cart)=  0.00000067 RMS(Int)=  0.00019563
 ITry= 1 IFail=0 DXMaxC= 4.73D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68191   0.00174   0.00000   0.00408   0.00380   2.68571
    R2        2.83295  -0.00021   0.00000  -0.00040  -0.00040   2.83255
    R3        2.68166   0.00143   0.00000   0.00404   0.00375   2.68541
    R4        2.65417  -0.00090   0.00000  -0.00067  -0.00066   2.65351
    R5        2.07497  -0.00028   0.00000  -0.00072  -0.00072   2.07425
    R6        2.68386  -0.00030   0.00000  -0.00189  -0.00160   2.68226
    R7        2.07634  -0.00003   0.00000  -0.00047  -0.00047   2.07587
    R8        2.67973  -0.00076   0.00000  -0.00373  -0.00346   2.67627
    R9        2.87525  -0.00173   0.00000  -0.00291  -0.00291   2.87234
   R10        2.07595   0.00012   0.00000  -0.00005  -0.00005   2.07590
   R11        2.65606  -0.00045   0.00000   0.00042   0.00040   2.65646
   R12        2.53888  -0.00450   0.00000  -0.01131  -0.01131   2.52756
   R13        2.08515  -0.00044   0.00000  -0.00097  -0.00097   2.08417
   R14        2.07850  -0.00219   0.00000  -0.00691  -0.00691   2.07160
   R15        2.07423  -0.00042   0.00000  -0.00072  -0.00072   2.07352
   R16        2.07983  -0.00010   0.00000  -0.00032  -0.00032   2.07950
   R17        2.53990  -0.00039   0.00000  -0.00085  -0.00085   2.53905
   R18        2.07137  -0.00009   0.00000  -0.00024  -0.00024   2.07114
   R19        2.07165  -0.00004   0.00000  -0.00014  -0.00014   2.07151
   R20        2.07636  -0.00010   0.00000  -0.00048  -0.00048   2.07588
    A1        2.14736  -0.00021   0.00000  -0.00157  -0.00135   2.14601
    A2        2.05463   0.00048   0.00000   0.00353   0.00305   2.05768
    A3        2.08108  -0.00026   0.00000  -0.00181  -0.00159   2.07949
    A4        2.11109  -0.00048   0.00000  -0.00087  -0.00103   2.11006
    A5        2.08980   0.00034   0.00000   0.00062   0.00067   2.09047
    A6        2.08224   0.00013   0.00000   0.00037   0.00042   2.08266
    A7        2.11729  -0.00104   0.00000  -0.00643  -0.00599   2.11131
    A8        2.08517   0.00034   0.00000   0.00212   0.00189   2.08706
    A9        2.08063   0.00070   0.00000   0.00439   0.00416   2.08479
   A10        2.05133   0.00274   0.00000   0.01696   0.01441   2.06574
   A11        2.10696   0.00038   0.00000  -0.00015  -0.00388   2.10309
   A12        2.10876  -0.00247   0.00000   0.00856   0.00487   2.11363
   A13        2.08271   0.00065   0.00000   0.00208   0.00186   2.08457
   A14        2.11290  -0.00136   0.00000  -0.00732  -0.00694   2.10596
   A15        2.08749   0.00072   0.00000   0.00537   0.00515   2.09264
   A16        2.15541   0.00255   0.00000   0.01683   0.00784   2.16325
   A17        2.03535  -0.00371   0.00000   0.00009  -0.00896   2.02639
   A18        2.05828   0.00305   0.00000   0.04371   0.03480   2.09308
   A19        2.13322  -0.00036   0.00000  -0.00390  -0.00391   2.12931
   A20        2.12350   0.00001   0.00000   0.00059   0.00058   2.12408
   A21        2.02646   0.00034   0.00000   0.00331   0.00330   2.02976
   A22        1.99651   0.00009   0.00000   0.00038   0.00038   1.99689
   A23        2.21029  -0.00015   0.00000  -0.00063  -0.00063   2.20966
   A24        2.07638   0.00006   0.00000   0.00026   0.00026   2.07664
   A25        2.14109  -0.00005   0.00000  -0.00053  -0.00053   2.14056
   A26        2.11572  -0.00000   0.00000   0.00015   0.00015   2.11586
   A27        2.02637   0.00005   0.00000   0.00038   0.00038   2.02676
   A28        2.11565  -0.00018   0.00000   0.00009  -0.00011   2.11555
   A29        2.07921   0.00034   0.00000   0.00029   0.00036   2.07957
   A30        2.08827  -0.00016   0.00000  -0.00027  -0.00020   2.08806
    D1       -3.13991   0.00001   0.00000   0.00090   0.00094  -3.13897
    D2       -0.00926   0.00016   0.00000   0.01257   0.01249   0.00322
    D3       -0.01457   0.00044   0.00000   0.01206   0.01205  -0.00252
    D4        3.11608   0.00060   0.00000   0.02373   0.02359   3.13968
    D5        3.13381   0.00018   0.00000   0.00528   0.00523   3.13904
    D6       -0.00773   0.00016   0.00000   0.00573   0.00568  -0.00205
    D7        0.00869  -0.00027   0.00000  -0.00609  -0.00605   0.00265
    D8       -3.13285  -0.00029   0.00000  -0.00564  -0.00560  -3.13844
    D9        0.01443  -0.00033   0.00000  -0.00828  -0.00818   0.00625
   D10       -3.11622  -0.00060   0.00000  -0.02040  -0.02033  -3.13655
   D11        3.14041   0.00009   0.00000   0.00245   0.00249  -3.14028
   D12        0.00977  -0.00018   0.00000  -0.00968  -0.00966   0.00010
   D13       -0.03756   0.00079   0.00000   0.03026   0.03004  -0.00752
   D14        3.11885   0.00062   0.00000   0.02364   0.02340  -3.14094
   D15        3.11493   0.00064   0.00000   0.01864   0.01855   3.13347
   D16       -0.01185   0.00047   0.00000   0.01202   0.01190   0.00006
   D17        0.08729  -0.00189   0.00000  -0.07308  -0.07364   0.01365
   D18        3.03845   0.00165   0.00000   0.07608   0.07623   3.11467
   D19       -3.06909  -0.00172   0.00000  -0.06650  -0.06703  -3.13612
   D20       -0.11793   0.00181   0.00000   0.08267   0.08284  -0.03509
   D21        3.06903   0.00181   0.00000   0.06739   0.06810   3.13713
   D22       -0.08724   0.00201   0.00000   0.07675   0.07733  -0.00990
   D23        0.11807  -0.00205   0.00000  -0.08095  -0.08171   0.03636
   D24       -3.03819  -0.00186   0.00000  -0.07158  -0.07248  -3.11067
   D25        2.09439  -0.00487   0.00000   0.00000   0.00001   2.09440
   D26       -1.33130   0.00327   0.00000   0.25344   0.25150  -1.07980
   D27       -1.24392  -0.00064   0.00000   0.15497   0.15503  -1.08889
   D28        1.61357   0.00750   0.00000   0.40840   0.40653   2.02010
   D29        0.03786  -0.00102   0.00000  -0.03792  -0.03784   0.00002
   D30       -3.11474  -0.00074   0.00000  -0.02573  -0.02562  -3.14036
   D31       -3.11845  -0.00082   0.00000  -0.02856  -0.02859   3.13615
   D32        0.01215  -0.00054   0.00000  -0.01637  -0.01638  -0.00423
   D33       -0.14424   0.00228   0.00000   0.11928   0.12124  -0.02300
   D34        2.99765   0.00442   0.00000   0.12749   0.12945   3.12710
   D35       -2.99826  -0.00493   0.00000  -0.13059  -0.13255  -3.13081
   D36        0.14363  -0.00278   0.00000  -0.12238  -0.12434   0.01929
   D37        0.00000  -0.00002   0.00000   0.00002   0.00002   0.00003
   D38       -3.14158  -0.00001   0.00000   0.00086   0.00086  -3.14072
   D39       -3.14153  -0.00005   0.00000   0.00049   0.00049  -3.14105
   D40        0.00007  -0.00003   0.00000   0.00133   0.00133   0.00139
         Item               Value     Threshold  Converged?
 Maximum Force            0.007974     0.000450     NO 
 RMS     Force            0.001548     0.000300     NO 
 Maximum Displacement     0.472672     0.001800     NO 
 RMS     Displacement     0.088085     0.001200     NO 
 Predicted change in Energy=-4.981148D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:38:24 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.250749   -1.406153    0.147877
      2          6           0       -0.579602   -0.864848   -0.870635
      3          6           0       -0.686319    0.523482   -1.051935
      4          6           0        0.024432    1.425735   -0.218001
      5          6           0        0.859350    0.891386    0.793466
      6          1           0       -1.147238   -1.537844   -1.526140
      7          1           0       -1.335032    0.918427   -1.845599
      8          1           0        1.420870    1.573519    1.446255
      9          6           0       -0.071507    2.925468   -0.445876
     10          6           0       -0.528380    3.791629    0.465176
     11          1           0       -0.889613    3.465100    1.447334
     12          1           0        0.293326    3.292655   -1.419761
     13          1           0       -0.569187    4.869901    0.266078
     14          6           0        0.401355   -2.879314    0.380001
     15          1           0        1.081466   -3.142721    1.204017
     16          6           0       -0.200629   -3.864355   -0.307449
     17          1           0       -0.888124   -3.670514   -1.138707
     18          1           0       -0.026639   -4.918147   -0.060669
     19          6           0        0.969518   -0.498610    0.971980
     20          1           0        1.621205   -0.894794    1.762587
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421218   0.000000
     3  C    2.457872   1.404179   0.000000
     4  C    2.864381   2.457145   1.419393   0.000000
     5  C    2.462898   2.814991   2.435149   1.416221   0.000000
     6  H    2.184959   1.097644   2.164805   3.444829   3.912560
     7  H    3.448524   2.168248   1.098505   2.180501   3.432303
     8  H    3.454478   3.913503   3.432751   2.177527   1.098519
     9  C    4.383986   3.847736   2.552418   1.519976   2.557333
    10  C    5.265421   4.844563   3.606572   2.523843   3.231869
    11  H    5.168958   4.921132   3.865332   2.787082   3.179689
    12  H    4.953594   4.283500   2.960290   2.236497   3.314340
    13  H    6.330492   5.846330   4.543373   3.528313   4.259981
    14  C    1.498922   2.566016   3.848700   4.362697   3.820849
    15  H    2.195721   3.500290   4.653539   4.900025   4.061023
    16  C    2.540437   3.075360   4.476970   5.295631   4.995262
    17  H    2.842475   2.835280   4.199745   5.258538   5.253370
    18  H    3.529098   4.170257   5.570378   6.346039   5.938451
    19  C    1.421059   2.434981   2.807614   2.452009   1.405736
    20  H    2.178744   3.431954   3.906111   3.443438   2.170267
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484067   0.000000
     8  H    5.011077   4.342862   0.000000
     9  C    4.716495   2.753895   2.763171   0.000000
    10  C    5.722902   3.774343   3.111608   1.337529   0.000000
    11  H    5.825579   4.186568   2.986036   2.131840   1.096241
    12  H    5.041851   2.910300   3.527156   1.102897   2.115931
    13  H    6.678727   4.545311   4.027317   2.129644   1.097258
    14  C    2.798402   4.731931   4.690845   5.882275   6.735959
    15  H    3.872533   5.624281   4.734638   6.393310   7.157004
    16  C    2.791761   5.150512   5.939294   6.792461   7.701848
    17  H    2.183009   4.664526   6.285966   6.682354   7.641037
    18  H    3.850947   6.242072   6.819665   7.853196   8.740049
    19  C    3.435297   3.906110   2.173103   3.849462   4.572385
    20  H    4.346667   5.004609   2.496552   4.726202   5.316630
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106335   0.000000
    13  H    1.863197   2.464486   0.000000
    14  C    6.561813   6.429931   7.810586   0.000000
    15  H    6.899830   6.994243   8.234470   1.100426   0.000000
    16  C    7.568016   7.259753   8.760821   1.343606   2.109278
    17  H    7.589770   7.068277   8.661053   2.143648   3.105834
    18  H    8.561404   8.328672   9.808517   2.129368   2.445294
    19  C    4.403786   4.533360   5.629105   2.518134   2.656632
    20  H    5.041059   5.424512   6.345791   2.708855   2.378338
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095999   0.000000
    18  H    1.096198   1.860352   0.000000
    19  C    3.786082   4.238727   4.646611   0.000000
    20  H    4.052458   4.734856   4.714554   1.098507   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.10D-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        1.415740    0.233772   -0.013597
      2          6           0        0.850287   -1.070046   -0.000163
      3          6           0       -0.538867   -1.254485   -0.089331
      4          6           0       -1.418289   -0.144576   -0.186243
      5          6           0       -0.859472    1.156553   -0.207899
      6          1           0        1.504960   -1.947294    0.081457
      7          1           0       -0.952739   -2.271959   -0.076312
      8          1           0       -1.523520    2.028085   -0.286743
      9          6           0       -2.917560   -0.357461   -0.317377
     10          6           0       -3.816773    0.102676    0.559364
     11          1           0       -3.521225    0.656507    1.458067
     12          1           0       -3.253663   -0.901825   -1.215756
     13          1           0       -4.892901   -0.061225    0.421308
     14          6           0        2.890976    0.483752    0.075599
     15          1           0        3.174519    1.546716    0.050164
     16          6           0        3.856153   -0.445209    0.179246
     17          1           0        3.641848   -1.519631    0.209301
     18          1           0        4.913416   -0.162023    0.239678
     19          6           0        0.531547    1.340852   -0.123083
     20          1           0        0.946840    2.357687   -0.140262
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.4546919           0.6824449           0.6069240
 Leave Link  202 at Wed Apr  4 10:38:24 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.5016331502 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=      5 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 Wed Apr  4 10:38:24 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:38:25 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:38:25 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999877    0.015698   -0.000654   -0.000330 Ang=   1.80 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.200134485410    
 Leave Link  401 at Wed Apr  4 10:38:25 2018, MaxMem=    52428800 cpu:               2.1 elap:               0.6
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.284371482060    
 DIIS: error= 9.05D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.284371482060     IErMin= 1 ErrMin= 9.05D-03
 ErrMax= 9.05D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-03 BMatP= 4.35D-03
 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.05D-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=6.53D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.301413656079     Delta-E=       -0.017042174019 Rises=F Damp=F
 DIIS: error= 1.42D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.301413656079     IErMin= 2 ErrMin= 1.42D-03
 ErrMax= 1.42D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-05 BMatP= 4.35D-03
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02
 Coeff-Com: -0.132D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.130D+00 0.113D+01
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=5.45D-04 MaxDP=9.41D-03 DE=-1.70D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.301730255673     Delta-E=       -0.000316599594 Rises=F Damp=F
 DIIS: error= 2.48D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.301730255673     IErMin= 3 ErrMin= 2.48D-04
 ErrMax= 2.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-06 BMatP= 7.54D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03
 Coeff-Com: -0.511D-01 0.416D+00 0.635D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.510D-01 0.415D+00 0.636D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=9.26D-05 MaxDP=1.87D-03 DE=-3.17D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.301736240232     Delta-E=       -0.000005984559 Rises=F Damp=F
 DIIS: error= 2.07D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.301736240232     IErMin= 4 ErrMin= 2.07D-04
 ErrMax= 2.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 7.42D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03
 Coeff-Com: -0.837D-02 0.566D-01 0.391D+00 0.561D+00
 Coeff-En:   0.000D+00 0.000D+00 0.296D+00 0.704D+00
 Coeff:     -0.836D-02 0.565D-01 0.391D+00 0.561D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=4.22D-05 MaxDP=8.26D-04 DE=-5.98D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.301739971541     Delta-E=       -0.000003731309 Rises=F Damp=F
 DIIS: error= 6.08D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.301739971541     IErMin= 5 ErrMin= 6.08D-05
 ErrMax= 6.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 3.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-03-0.489D-02 0.150D+00 0.294D+00 0.561D+00
 Coeff:     -0.156D-03-0.489D-02 0.150D+00 0.294D+00 0.561D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=2.74D-04 DE=-3.73D-06 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.301740221838     Delta-E=       -0.000000250297 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.301740221838     IErMin= 6 ErrMin= 2.52D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 2.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.803D-03-0.885D-02 0.417D-01 0.105D+00 0.312D+00 0.549D+00
 Coeff:      0.803D-03-0.885D-02 0.417D-01 0.105D+00 0.312D+00 0.549D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=3.88D-06 MaxDP=7.56D-05 DE=-2.50D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.301742848187     Delta-E=       -0.000002626348 Rises=F Damp=F
 DIIS: error= 5.50D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.301742848187     IErMin= 1 ErrMin= 5.50D-06
 ErrMax= 5.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-10 BMatP= 9.99D-10
 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=3.88D-06 MaxDP=7.56D-05 DE=-2.63D-06 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.301742846506     Delta-E=        0.000000001681 Rises=F Damp=F
 DIIS: error= 9.12D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.301742848187     IErMin= 1 ErrMin= 5.50D-06
 ErrMax= 9.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 9.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D+00 0.389D+00
 Coeff:      0.611D+00 0.389D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.94D-05 DE= 1.68D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.301742849545     Delta-E=       -0.000000003039 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.301742849545     IErMin= 3 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-11 BMatP= 9.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D+00 0.202D+00 0.540D+00
 Coeff:      0.259D+00 0.202D+00 0.540D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=4.25D-06 DE=-3.04D-09 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.301742849615     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 3.24D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.301742849615     IErMin= 4 ErrMin= 3.24D-07
 ErrMax= 3.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-12 BMatP= 6.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.710D-01 0.634D-01 0.279D+00 0.587D+00
 Coeff:      0.710D-01 0.634D-01 0.279D+00 0.587D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=6.39D-08 MaxDP=1.12D-06 DE=-7.01D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.301742849622     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 8.76D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.301742849622     IErMin= 5 ErrMin= 8.76D-08
 ErrMax= 8.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-13 BMatP= 5.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.741D-02-0.202D-02 0.469D-01 0.292D+00 0.670D+00
 Coeff:     -0.741D-02-0.202D-02 0.469D-01 0.292D+00 0.670D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=1.82D-08 MaxDP=2.88D-07 DE=-6.48D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.301742849623     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.60D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.301742849623     IErMin= 6 ErrMin= 1.60D-08
 ErrMax= 1.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-14 BMatP= 6.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-02-0.223D-02 0.128D-01 0.112D+00 0.278D+00 0.605D+00
 Coeff:     -0.471D-02-0.223D-02 0.128D-01 0.112D+00 0.278D+00 0.605D+00
 Gap=     0.211 Goal=   None    Shift=    0.000
 RMSDP=4.21D-09 MaxDP=1.27D-07 DE=-1.14D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.301742850     A.U. after   12 cycles
            NFock= 12  Conv=0.42D-08     -V/T= 2.0172
 KE= 3.758500051185D+02 PE=-1.775677634382D+03 EE= 5.720242532638D+02
 Leave Link  502 at Wed Apr  4 10:38:31 2018, MaxMem=    52428800 cpu:              23.7 elap:               6.0
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:38:31 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:38:31 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:38:33 2018, MaxMem=    52428800 cpu:               6.9 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-3.81328456D-02 3.17302346D-03-1.58325912D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000785311    0.000249203    0.000075693
      2        6          -0.000386261    0.000848577    0.000320028
      3        6           0.000773926   -0.000683588   -0.000550506
      4        6           0.001349465    0.002462062   -0.003707878
      5        6          -0.001959195   -0.000147818    0.002068672
      6        1          -0.000025859   -0.000028226    0.000033896
      7        1           0.000281911    0.000119656   -0.000231043
      8        1           0.000258765   -0.000071550   -0.000330044
      9        6           0.002735933   -0.003598644    0.001579417
     10        6           0.000162094    0.002302653    0.000860376
     11        1          -0.000094390   -0.000233353    0.000492452
     12        1          -0.003241904   -0.000972450   -0.000793436
     13        1           0.000066370   -0.000294732    0.000127022
     14        6           0.000161555    0.000365663    0.000073016
     15        1          -0.000021611   -0.000006071    0.000038201
     16        6          -0.000198959   -0.000226827   -0.000117099
     17        1          -0.000003665   -0.000044470    0.000023523
     18        1           0.000024819   -0.000005188   -0.000037349
     19        6          -0.000784726    0.000062085    0.000029281
     20        1           0.000116421   -0.000096983    0.000045776
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003707878 RMS     0.001122100
 Leave Link  716 at Wed Apr  4 10:38:33 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.003075570 RMS     0.000662745
 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 = .64177D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2
 DE= -4.91D-03 DEPred=-4.98D-03 R= 9.85D-01
 TightC=F SS=  1.41D+00  RLast= 6.09D-01 DXNew= 3.1675D+00 1.8270D+00
 Trust test= 9.85D-01 RLast= 6.09D-01 DXMaxT set to 1.88D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.01033   0.01696   0.01869   0.01957
     Eigenvalues ---    0.01997   0.02098   0.02126   0.02176   0.02354
     Eigenvalues ---    0.02665   0.02770   0.02919   0.03592   0.04153
     Eigenvalues ---    0.04398   0.13402   0.14182   0.15016   0.15666
     Eigenvalues ---    0.15927   0.16002   0.16019   0.16047   0.16069
     Eigenvalues ---    0.16307   0.17420   0.18678   0.21905   0.22792
     Eigenvalues ---    0.22977   0.24070   0.24751   0.32446   0.33532
     Eigenvalues ---    0.33656   0.33888   0.33927   0.34056   0.34103
     Eigenvalues ---    0.34135   0.34359   0.34450   0.34717   0.35060
     Eigenvalues ---    0.36265   0.40442   0.40805   0.45756   0.46742
     Eigenvalues ---    0.48617   0.57444   0.698771000.000001000.00000
     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=-4.13303750D-04 EMin= 2.36677516D-03
 Quartic linear search produced a step of  0.55320.
 Iteration  1 RMS(Cart)=  0.06384367 RMS(Int)=  0.00653536
 Iteration  2 RMS(Cart)=  0.00916369 RMS(Int)=  0.00167120
 Iteration  3 RMS(Cart)=  0.00010226 RMS(Int)=  0.00166800
 Iteration  4 RMS(Cart)=  0.00000029 RMS(Int)=  0.00166800
 Iteration  1 RMS(Cart)=  0.00021462 RMS(Int)=  0.00010565
 Iteration  2 RMS(Cart)=  0.00011812 RMS(Int)=  0.00011800
 Iteration  3 RMS(Cart)=  0.00006501 RMS(Int)=  0.00013342
 Iteration  4 RMS(Cart)=  0.00003578 RMS(Int)=  0.00014370
 Iteration  5 RMS(Cart)=  0.00001969 RMS(Int)=  0.00014978
 Iteration  6 RMS(Cart)=  0.00001084 RMS(Int)=  0.00015323
 Iteration  7 RMS(Cart)=  0.00000596 RMS(Int)=  0.00015517
 Iteration  8 RMS(Cart)=  0.00000328 RMS(Int)=  0.00015624
 Iteration  9 RMS(Cart)=  0.00000181 RMS(Int)=  0.00015683
 Iteration 10 RMS(Cart)=  0.00000099 RMS(Int)=  0.00015716
 ITry= 1 IFail=0 DXMaxC= 3.70D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68571   0.00016   0.00210  -0.00114   0.00056   2.68628
    R2        2.83255  -0.00009  -0.00022  -0.00050  -0.00072   2.83183
    R3        2.68541  -0.00060   0.00208  -0.00296  -0.00130   2.68412
    R4        2.65351  -0.00066  -0.00037  -0.00106  -0.00141   2.65210
    R5        2.07425   0.00001  -0.00040   0.00052   0.00012   2.07437
    R6        2.68226  -0.00026  -0.00089   0.00049   0.00001   2.68228
    R7        2.07587   0.00004  -0.00026   0.00061   0.00035   2.07622
    R8        2.67627   0.00018  -0.00191   0.00249   0.00098   2.67725
    R9        2.87234  -0.00308  -0.00161  -0.01275  -0.01436   2.85798
   R10        2.07590  -0.00011  -0.00003  -0.00064  -0.00067   2.07523
   R11        2.65646  -0.00041   0.00022  -0.00092  -0.00071   2.65575
   R12        2.52756   0.00211  -0.00626   0.00944   0.00318   2.53074
   R13        2.08417  -0.00070  -0.00054  -0.00211  -0.00265   2.08153
   R14        2.07160   0.00054  -0.00382   0.00573   0.00191   2.07351
   R15        2.07352  -0.00032  -0.00040  -0.00020  -0.00060   2.07292
   R16        2.07950   0.00002  -0.00018   0.00022   0.00004   2.07954
   R17        2.53905   0.00035  -0.00047   0.00099   0.00052   2.53957
   R18        2.07114  -0.00002  -0.00013   0.00014   0.00001   2.07115
   R19        2.07151   0.00000  -0.00008   0.00006  -0.00001   2.07150
   R20        2.07588   0.00014  -0.00027   0.00065   0.00039   2.07626
    A1        2.14601  -0.00001  -0.00075   0.00065   0.00013   2.14614
    A2        2.05768   0.00009   0.00169  -0.00108   0.00006   2.05774
    A3        2.07949  -0.00008  -0.00088   0.00045  -0.00020   2.07928
    A4        2.11006   0.00015  -0.00057   0.00180   0.00115   2.11122
    A5        2.09047  -0.00010   0.00037  -0.00105  -0.00066   2.08980
    A6        2.08266  -0.00004   0.00023  -0.00075  -0.00051   2.08215
    A7        2.11131  -0.00022  -0.00331   0.00121  -0.00136   2.10994
    A8        2.08706   0.00023   0.00105   0.00104   0.00167   2.08874
    A9        2.08479  -0.00001   0.00230  -0.00219  -0.00029   2.08450
   A10        2.06574   0.00010   0.00797  -0.00489   0.00028   2.06602
   A11        2.10309   0.00024  -0.00215  -0.00203  -0.00860   2.09448
   A12        2.11363  -0.00031   0.00269   0.00820   0.00635   2.11998
   A13        2.08457  -0.00000   0.00103  -0.00134  -0.00072   2.08385
   A14        2.10596  -0.00000  -0.00384   0.00331   0.00018   2.10614
   A15        2.09264   0.00000   0.00285  -0.00193   0.00052   2.09316
   A16        2.16325   0.00078   0.00434  -0.00078  -0.00442   2.15884
   A17        2.02639  -0.00078  -0.00496   0.01076  -0.00206   2.02433
   A18        2.09308   0.00003   0.01925  -0.00973   0.00135   2.09444
   A19        2.12931  -0.00015  -0.00216   0.00032  -0.00197   2.12734
   A20        2.12408   0.00012   0.00032  -0.00009   0.00011   2.12419
   A21        2.02976   0.00003   0.00183   0.00001   0.00171   2.03147
   A22        1.99689  -0.00004   0.00021  -0.00028  -0.00008   1.99681
   A23        2.20966   0.00009  -0.00035   0.00056   0.00021   2.20987
   A24        2.07664  -0.00005   0.00014  -0.00028  -0.00014   2.07650
   A25        2.14056   0.00005  -0.00029   0.00035   0.00005   2.14062
   A26        2.11586  -0.00001   0.00008  -0.00006   0.00002   2.11589
   A27        2.02676  -0.00004   0.00021  -0.00029  -0.00008   2.02668
   A28        2.11555  -0.00011  -0.00006  -0.00038  -0.00056   2.11498
   A29        2.07957   0.00000   0.00020  -0.00069  -0.00045   2.07912
   A30        2.08806   0.00011  -0.00011   0.00107   0.00100   2.08906
    D1       -3.13897   0.00007   0.00052  -0.00227  -0.00168  -3.14065
    D2        0.00322  -0.00000   0.00691  -0.00235   0.00448   0.00771
    D3       -0.00252   0.00017   0.00666   0.00368   0.01038   0.00787
    D4        3.13968   0.00011   0.01305   0.00360   0.01655  -3.12696
    D5        3.13904   0.00005   0.00289   0.00483   0.00770  -3.13645
    D6       -0.00205   0.00003   0.00314   0.00519   0.00831   0.00626
    D7        0.00265  -0.00006  -0.00334  -0.00119  -0.00451  -0.00186
    D8       -3.13844  -0.00008  -0.00310  -0.00083  -0.00390   3.14084
    D9        0.00625  -0.00015  -0.00452  -0.00292  -0.00736  -0.00111
   D10       -3.13655  -0.00006  -0.01125  -0.00087  -0.01214   3.13450
   D11       -3.14028  -0.00005   0.00138   0.00279   0.00423  -3.13605
   D12        0.00010   0.00005  -0.00534   0.00484  -0.00054  -0.00044
   D13       -0.00752  -0.00003   0.01662  -0.00488   0.01156   0.00404
   D14       -3.14094  -0.00008   0.01294  -0.01286  -0.00021  -3.14114
   D15        3.13347   0.00004   0.01026  -0.00480   0.00542   3.13889
   D16        0.00006  -0.00001   0.00658  -0.01279  -0.00635  -0.00629
   D17        0.01365  -0.00014  -0.04074   0.00502  -0.03599  -0.02235
   D18        3.11467   0.00061   0.04217   0.04051   0.08231  -3.08620
   D19       -3.13612  -0.00009  -0.03708   0.01301  -0.02425   3.12282
   D20       -0.03509   0.00066   0.04583   0.04850   0.09406   0.05897
   D21        3.13713   0.00006   0.03768  -0.01414   0.02410  -3.12196
   D22       -0.00990   0.00017   0.04278  -0.00425   0.03893   0.02903
   D23        0.03636  -0.00072  -0.04520  -0.04960  -0.09566  -0.05930
   D24       -3.11067  -0.00060  -0.04010  -0.03971  -0.08082   3.09169
   D25        2.09440   0.00114   0.00000   0.00000   0.00000   2.09440
   D26       -1.07980   0.00221   0.13913   0.00858   0.14624  -0.93356
   D27       -1.08889   0.00192   0.08576   0.03616   0.12189  -0.96699
   D28        2.02010   0.00299   0.22489   0.04473   0.26813   2.28823
   D29        0.00002  -0.00002  -0.02093   0.00333  -0.01767  -0.01765
   D30       -3.14036  -0.00012  -0.01417   0.00127  -0.01287   3.12996
   D31        3.13615   0.00009  -0.01582   0.01326  -0.00276   3.13339
   D32       -0.00423  -0.00000  -0.00906   0.01120   0.00205  -0.00219
   D33       -0.02300   0.00061   0.06707   0.02904   0.09716   0.07416
   D34        3.12710   0.00048   0.07161  -0.00495   0.06771  -3.08837
   D35       -3.13081  -0.00048  -0.07333   0.01979  -0.05459   3.09779
   D36        0.01929  -0.00062  -0.06878  -0.01420  -0.08404  -0.06475
   D37        0.00003  -0.00000   0.00001  -0.00141  -0.00140  -0.00137
   D38       -3.14072  -0.00003   0.00048  -0.00319  -0.00272   3.13975
   D39       -3.14105  -0.00003   0.00027  -0.00103  -0.00076   3.14138
   D40        0.00139  -0.00005   0.00073  -0.00282  -0.00208  -0.00069
         Item               Value     Threshold  Converged?
 Maximum Force            0.003076     0.000450     NO 
 RMS     Force            0.000642     0.000300     NO 
 Maximum Displacement     0.369682     0.001800     NO 
 RMS     Displacement     0.071392     0.001200     NO 
 Predicted change in Energy=-9.158346D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:38:33 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.256743   -1.395998    0.144674
      2          6           0       -0.548021   -0.854631   -0.894551
      3          6           0       -0.631293    0.531843   -1.095484
      4          6           0        0.090106    1.432577   -0.269072
      5          6           0        0.875773    0.899523    0.782464
      6          1           0       -1.119096   -1.527299   -1.547508
      7          1           0       -1.260150    0.927371   -1.904940
      8          1           0        1.426002    1.582195    1.443654
      9          6           0       -0.069826    2.924711   -0.456803
     10          6           0       -0.515262    3.750208    0.499037
     11          1           0       -0.731231    3.397297    1.515293
     12          1           0        0.097699    3.303416   -1.477496
     13          1           0       -0.665385    4.820670    0.312352
     14          6           0        0.379203   -2.867804    0.398468
     15          1           0        1.035404   -3.130799    1.241804
     16          6           0       -0.220699   -3.852799   -0.291402
     17          1           0       -0.885709   -3.659523   -1.140892
     18          1           0       -0.066701   -4.905897   -0.028903
     19          6           0        0.964844   -0.489348    0.977763
     20          1           0        1.587599   -0.885713    1.791540
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421517   0.000000
     3  C    2.458286   1.403431   0.000000
     4  C    2.863528   2.455555   1.419400   0.000000
     5  C    2.461583   2.813649   2.435800   1.416738   0.000000
     6  H    2.184869   1.097708   2.163872   3.443463   3.911232
     7  H    3.449626   2.168765   1.098691   2.180479   3.432940
     8  H    3.453136   3.911788   3.432626   2.177253   1.098165
     9  C    4.374580   3.834543   2.539484   1.512377   2.555646
    10  C    5.215841   4.811206   3.593582   2.515526   3.184606
    11  H    5.082359   4.890789   3.877754   2.778251   3.059147
    12  H    4.974055   4.248075   2.891190   2.227192   3.389914
    13  H    6.286923   5.803399   4.514112   3.519658   4.239289
    14  C    1.498540   2.566029   3.848453   4.361475   3.819265
    15  H    2.195345   3.500312   4.653572   4.899054   4.059553
    16  C    2.540469   3.075702   4.476631   5.294554   4.993997
    17  H    2.842784   2.835866   4.199326   5.257544   5.252335
    18  H    3.529042   4.170584   5.570042   6.344960   5.937126
    19  C    1.420373   2.434697   2.808707   2.452255   1.405360
    20  H    2.178013   3.431753   3.907411   3.444282   2.170714
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484564   0.000000
     8  H    5.009344   4.342497   0.000000
     9  C    4.702233   2.739222   2.766150   0.000000
    10  C    5.692543   3.781848   3.059590   1.339212   0.000000
    11  H    5.812301   4.251857   2.820175   2.133063   1.097253
    12  H    4.982098   2.769847   3.641443   1.101497   2.117079
    13  H    6.630358   4.519724   4.017645   2.130951   1.096940
    14  C    2.797977   4.732496   4.689423   5.872508   6.678942
    15  H    3.872124   5.624971   4.733457   6.385609   7.092568
    16  C    2.791571   5.151115   5.938114   6.781207   7.649659
    17  H    2.183160   4.665144   6.284862   6.669767   7.598073
    18  H    3.850795   6.242663   6.818498   7.842291   8.683782
    19  C    3.434697   3.907385   2.172788   3.845038   4.515941
    20  H    4.345926   5.006087   2.497540   4.724557   5.252081
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106883   0.000000
    13  H    1.864777   2.467369   0.000000
    14  C    6.460020   6.456194   7.759589   0.000000
    15  H    6.768444   7.047908   8.184279   1.100446   0.000000
    16  C    7.489238   7.260828   8.705822   1.343882   2.109455
    17  H    7.541744   7.040094   8.606634   2.143934   3.106037
    18  H    8.471669   8.337762   9.750948   2.129624   2.445466
    19  C    4.274532   4.600575   5.594346   2.517064   2.655553
    20  H    4.878265   5.518623   6.310844   2.707315   2.376455
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096005   0.000000
    18  H    1.096192   1.860307   0.000000
    19  C    3.785379   4.238308   4.645790   0.000000
    20  H    4.051196   4.733966   4.713024   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= 4.07D-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        1.407459    0.233842   -0.022843
      2          6           0        0.844867   -1.071452   -0.002574
      3          6           0       -0.541392   -1.261987   -0.110274
      4          6           0       -1.420495   -0.156065   -0.247430
      5          6           0       -0.867165    1.148146   -0.245376
      6          1           0        1.500435   -1.945298    0.105062
      7          1           0       -0.953564   -2.280267   -0.091765
      8          1           0       -1.533711    2.016607   -0.331730
      9          6           0       -2.915724   -0.379194   -0.289721
     10          6           0       -3.770750    0.147094    0.596528
     11          1           0       -3.439495    0.838826    1.381221
     12          1           0       -3.274753   -1.102501   -1.038868
     13          1           0       -4.844314   -0.075850    0.564370
     14          6           0        2.880000    0.488871    0.087633
     15          1           0        3.160523    1.552636    0.061348
     16          6           0        3.846809   -0.436520    0.209913
     17          1           0        3.635636   -1.511491    0.242611
     18          1           0        4.902283   -0.149601    0.282623
     19          6           0        0.521802    1.337476   -0.145571
     20          1           0        0.934499    2.355672   -0.156575
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3916565           0.6886075           0.6116588
 Leave Link  202 at Wed Apr  4 10:38:33 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.1295538325 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=      5 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 Wed Apr  4 10:38:33 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:38:33 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:38:33 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999948    0.010209   -0.000778   -0.000073 Ang=   1.17 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.200698425815    
 Leave Link  401 at Wed Apr  4 10:38:34 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.293069024936    
 DIIS: error= 6.50D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.293069024936     IErMin= 1 ErrMin= 6.50D-03
 ErrMax= 6.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 2.54D-03
 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.50D-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=2.62D-03 MaxDP=4.23D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.302461264848     Delta-E=       -0.009392239912 Rises=F Damp=F
 DIIS: error= 1.02D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302461264848     IErMin= 2 ErrMin= 1.02D-03
 ErrMax= 1.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 2.54D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
 Coeff-Com: -0.124D+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=-9.39D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.302623583279     Delta-E=       -0.000162318431 Rises=F Damp=F
 DIIS: error= 5.35D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302623583279     IErMin= 3 ErrMin= 5.35D-04
 ErrMax= 5.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 4.25D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03
 Coeff-Com: -0.605D-01 0.521D+00 0.539D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.602D-01 0.518D+00 0.542D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.31D-05 MaxDP=2.25D-03 DE=-1.62D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.302632728166     Delta-E=       -0.000009144888 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302632728166     IErMin= 4 ErrMin= 2.94D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 9.41D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
 Coeff-Com: -0.107D-01 0.790D-01 0.344D+00 0.588D+00
 Coeff-En:   0.000D+00 0.000D+00 0.232D+00 0.768D+00
 Coeff:     -0.107D-01 0.787D-01 0.343D+00 0.589D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.66D-05 MaxDP=8.09D-04 DE=-9.14D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.302635927869     Delta-E=       -0.000003199702 Rises=F Damp=F
 DIIS: error= 3.66D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302635927869     IErMin= 5 ErrMin= 3.66D-05
 ErrMax= 3.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 2.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-04-0.696D-02 0.113D+00 0.268D+00 0.626D+00
 Coeff:      0.377D-04-0.696D-02 0.113D+00 0.268D+00 0.626D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=2.16D-04 DE=-3.20D-06 OVMax= 0.00D+00

 Cycle   6  Pass 0  IDiag  1:
 E= -382.302636068791     Delta-E=       -0.000000140923 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302636068791     IErMin= 6 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 1.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.890D-03-0.105D-01 0.384D-01 0.109D+00 0.374D+00 0.489D+00
 Coeff:      0.890D-03-0.105D-01 0.384D-01 0.109D+00 0.374D+00 0.489D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.00D-06 MaxDP=7.75D-05 DE=-1.41D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   7  Pass 1  IDiag  1:
 E= -382.302636119864     Delta-E=       -0.000000051072 Rises=F Damp=F
 DIIS: error= 2.84D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302636119864     IErMin= 1 ErrMin= 2.84D-06
 ErrMax= 2.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-10 BMatP= 6.47D-10
 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=4.00D-06 MaxDP=7.75D-05 DE=-5.11D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302636118939     Delta-E=        0.000000000924 Rises=F Damp=F
 DIIS: error= 5.31D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.302636119864     IErMin= 1 ErrMin= 2.84D-06
 ErrMax= 5.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 6.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.599D+00 0.401D+00
 Coeff:      0.599D+00 0.401D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=8.89D-07 MaxDP=1.53D-05 DE= 9.24D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.302636120751     Delta-E=       -0.000000001812 Rises=F Damp=F
 DIIS: error= 8.60D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302636120751     IErMin= 3 ErrMin= 8.60D-07
 ErrMax= 8.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 6.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D+00 0.204D+00 0.565D+00
 Coeff:      0.231D+00 0.204D+00 0.565D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.68D-07 MaxDP=4.22D-06 DE=-1.81D-09 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.302636120801     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 2.79D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302636120801     IErMin= 4 ErrMin= 2.79D-07
 ErrMax= 2.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 4.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.484D-01 0.561D-01 0.281D+00 0.615D+00
 Coeff:      0.484D-01 0.561D-01 0.281D+00 0.615D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=5.63D-08 MaxDP=1.41D-06 DE=-4.97D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.302636120803     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.21D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302636120803     IErMin= 5 ErrMin= 1.21D-07
 ErrMax= 1.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-13 BMatP= 3.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.659D-02 0.970D-03 0.785D-01 0.359D+00 0.568D+00
 Coeff:     -0.659D-02 0.970D-03 0.785D-01 0.359D+00 0.568D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=3.69D-07 DE=-2.27D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.302636120809     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302636120809     IErMin= 6 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-14 BMatP= 7.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.419D-02-0.130D-02 0.260D-01 0.139D+00 0.247D+00 0.594D+00
 Coeff:     -0.419D-02-0.130D-02 0.260D-01 0.139D+00 0.247D+00 0.594D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.22D-09 MaxDP=8.06D-08 DE=-5.68D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302636121     A.U. after   12 cycles
            NFock= 12  Conv=0.42D-08     -V/T= 2.0172
 KE= 3.758556577921D+02 PE=-1.776928542055D+03 EE= 5.726406943097D+02
 Leave Link  502 at Wed Apr  4 10:38:40 2018, MaxMem=    52428800 cpu:              23.9 elap:               6.0
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:38:40 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:38:40 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:38:42 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-4.09886855D-02-1.03107355D-02 1.34370999D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000302906   -0.000027274    0.000183732
      2        6          -0.000267682    0.000208135   -0.000188701
      3        6           0.003328482   -0.001037002   -0.002891893
      4        6          -0.002686801    0.001186190    0.004242314
      5        6           0.000133430   -0.000474952   -0.000112187
      6        1           0.000098143   -0.000030428   -0.000013249
      7        1           0.000073697   -0.000000370    0.000113114
      8        1           0.000160505    0.000064025    0.000023682
      9        6          -0.004835672   -0.002812521   -0.003300838
     10        6           0.004253849    0.002077228    0.002198147
     11        1          -0.000095470    0.000069581   -0.000303383
     12        1           0.000024197    0.000416827   -0.000020170
     13        1          -0.000024862   -0.000090634    0.000070055
     14        6           0.000111075    0.000010273   -0.000160188
     15        1           0.000019343   -0.000010896   -0.000020721
     16        6          -0.000012903   -0.000037499   -0.000053497
     17        1           0.000054378   -0.000032451   -0.000012163
     18        1          -0.000067516   -0.000000674    0.000055925
     19        6           0.000008445    0.000489341    0.000239086
     20        1           0.000028270    0.000033099   -0.000049065
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004835672 RMS     0.001401278
 Leave Link  716 at Wed Apr  4 10:38:42 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004435761 RMS     0.000738360
 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 = .24420D-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= -8.93D-04 DEPred=-9.16D-04 R= 9.75D-01
 TightC=F SS=  1.41D+00  RLast= 4.12D-01 DXNew= 3.1675D+00 1.2346D+00
 Trust test= 9.75D-01 RLast= 4.12D-01 DXMaxT set to 1.88D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00237   0.01094   0.01697   0.01882   0.01957
     Eigenvalues ---    0.02001   0.02100   0.02129   0.02177   0.02363
     Eigenvalues ---    0.02667   0.02770   0.02920   0.03588   0.04154
     Eigenvalues ---    0.04402   0.13394   0.14069   0.15019   0.15664
     Eigenvalues ---    0.15925   0.16001   0.16019   0.16047   0.16069
     Eigenvalues ---    0.16306   0.17345   0.18672   0.21904   0.22786
     Eigenvalues ---    0.22982   0.24069   0.24752   0.32401   0.33506
     Eigenvalues ---    0.33655   0.33888   0.33926   0.34054   0.34103
     Eigenvalues ---    0.34137   0.34373   0.34447   0.34706   0.35080
     Eigenvalues ---    0.36279   0.40460   0.40801   0.45762   0.46812
     Eigenvalues ---    0.48592   0.57448   0.697461000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-2.78248924D-05.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -8.93D-04 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.2583614714D-02 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 1.93D-01 Info=           0 Equed=N FErr=  9.25D-16 BErr=  2.35D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.96109    0.03891
 Iteration  1 RMS(Cart)=  0.00524526 RMS(Int)=  0.00003209
 Iteration  2 RMS(Cart)=  0.00002280 RMS(Int)=  0.00002573
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002573
 Iteration  1 RMS(Cart)=  0.00000070 RMS(Int)=  0.00000034
 ITry= 1 IFail=0 DXMaxC= 1.96D-02 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68628   0.00004  -0.00002   0.00013   0.00012   2.68640
    R2        2.83183   0.00005   0.00003   0.00005   0.00007   2.83190
    R3        2.68412   0.00027   0.00005   0.00036   0.00043   2.68454
    R4        2.65210  -0.00028   0.00005  -0.00058  -0.00053   2.65157
    R5        2.07437  -0.00002  -0.00000  -0.00007  -0.00008   2.07429
    R6        2.68228   0.00054  -0.00000   0.00096   0.00095   2.68323
    R7        2.07622  -0.00013  -0.00001  -0.00015  -0.00016   2.07606
    R8        2.67725   0.00010  -0.00004   0.00054   0.00049   2.67773
    R9        2.85798  -0.00009   0.00056  -0.00159  -0.00103   2.85695
   R10        2.07523   0.00013   0.00003   0.00027   0.00030   2.07553
   R11        2.65575  -0.00034   0.00003  -0.00068  -0.00065   2.65510
   R12        2.53074   0.00129  -0.00012   0.00167   0.00155   2.53229
   R13        2.08153   0.00017   0.00010   0.00050   0.00061   2.08214
   R14        2.07351  -0.00028  -0.00007  -0.00036  -0.00044   2.07307
   R15        2.07292  -0.00010   0.00002  -0.00033  -0.00031   2.07261
   R16        2.07954  -0.00000  -0.00000   0.00002   0.00001   2.07956
   R17        2.53957   0.00007  -0.00002   0.00013   0.00011   2.53968
   R18        2.07115  -0.00003  -0.00000  -0.00006  -0.00006   2.07109
   R19        2.07150   0.00000   0.00000   0.00001   0.00001   2.07151
   R20        2.07626  -0.00003  -0.00001  -0.00004  -0.00006   2.07620
    A1        2.14614  -0.00010  -0.00001  -0.00027  -0.00028   2.14586
    A2        2.05774   0.00005  -0.00000  -0.00006  -0.00005   2.05769
    A3        2.07928   0.00005   0.00001   0.00035   0.00035   2.07964
    A4        2.11122  -0.00011  -0.00004  -0.00018  -0.00023   2.11099
    A5        2.08980   0.00000   0.00003  -0.00016  -0.00013   2.08967
    A6        2.08215   0.00011   0.00002   0.00035   0.00037   2.08252
    A7        2.10994   0.00016   0.00005   0.00079   0.00082   2.11077
    A8        2.08874  -0.00003  -0.00007  -0.00013  -0.00018   2.08856
    A9        2.08450  -0.00013   0.00001  -0.00066  -0.00064   2.08386
   A10        2.06602  -0.00020  -0.00001  -0.00119  -0.00115   2.06487
   A11        2.09448   0.00077   0.00033   0.00395   0.00438   2.09886
   A12        2.11998  -0.00046  -0.00025  -0.00285  -0.00300   2.11698
   A13        2.08385  -0.00002   0.00003  -0.00024  -0.00021   2.08365
   A14        2.10614   0.00009  -0.00001   0.00071   0.00068   2.10682
   A15        2.09316  -0.00006  -0.00002  -0.00047  -0.00048   2.09268
   A16        2.15884   0.00101   0.00017   0.00563   0.00591   2.16475
   A17        2.02433  -0.00014   0.00008  -0.00037  -0.00018   2.02415
   A18        2.09444  -0.00062  -0.00005  -0.00505  -0.00499   2.08944
   A19        2.12734  -0.00003   0.00008   0.00050   0.00058   2.12792
   A20        2.12419   0.00008  -0.00000  -0.00032  -0.00032   2.12387
   A21        2.03147  -0.00005  -0.00007  -0.00012  -0.00019   2.03128
   A22        1.99681  -0.00003   0.00000  -0.00010  -0.00010   1.99671
   A23        2.20987   0.00008  -0.00001   0.00033   0.00032   2.21019
   A24        2.07650  -0.00005   0.00001  -0.00023  -0.00022   2.07628
   A25        2.14062   0.00004  -0.00000   0.00022   0.00022   2.14084
   A26        2.11589  -0.00002  -0.00000  -0.00012  -0.00012   2.11576
   A27        2.02668  -0.00002   0.00000  -0.00010  -0.00010   2.02658
   A28        2.11498   0.00004   0.00002  -0.00001   0.00002   2.11500
   A29        2.07912   0.00001   0.00002   0.00022   0.00024   2.07936
   A30        2.08906  -0.00005  -0.00004  -0.00020  -0.00024   2.08882
    D1       -3.14065   0.00008   0.00007   0.00303   0.00309  -3.13756
    D2        0.00771  -0.00006  -0.00017   0.00148   0.00130   0.00901
    D3        0.00787  -0.00016  -0.00040  -0.00127  -0.00167   0.00619
    D4       -3.12696  -0.00029  -0.00064  -0.00282  -0.00346  -3.13042
    D5       -3.13645  -0.00010  -0.00030   0.00080   0.00050  -3.13594
    D6        0.00626  -0.00012  -0.00032   0.00035   0.00003   0.00628
    D7       -0.00186   0.00014   0.00018   0.00515   0.00532   0.00346
    D8        3.14084   0.00012   0.00015   0.00469   0.00484  -3.13750
    D9       -0.00111   0.00012   0.00029  -0.00004   0.00024  -0.00087
   D10        3.13450   0.00030   0.00047   0.00312   0.00359   3.13809
   D11       -3.13605  -0.00011  -0.00016  -0.00417  -0.00433  -3.14038
   D12       -0.00044   0.00007   0.00002  -0.00101  -0.00098  -0.00142
   D13        0.00404  -0.00030  -0.00045   0.00060   0.00015   0.00419
   D14       -3.14114  -0.00017   0.00001   0.00095   0.00096  -3.14018
   D15        3.13889  -0.00017  -0.00021   0.00214   0.00193   3.14082
   D16       -0.00629  -0.00003   0.00025   0.00249   0.00274  -0.00355
   D17       -0.02235   0.00079   0.00140   0.00140   0.00280  -0.01955
   D18       -3.08620  -0.00073  -0.00320   0.00282  -0.00037  -3.08657
   D19        3.12282   0.00065   0.00094   0.00105   0.00198   3.12481
   D20        0.05897  -0.00087  -0.00366   0.00247  -0.00118   0.05779
   D21       -3.12196  -0.00072  -0.00094  -0.00331  -0.00425  -3.12621
   D22        0.02903  -0.00082  -0.00151  -0.00270  -0.00421   0.02482
   D23       -0.05930   0.00088   0.00372  -0.00444  -0.00071  -0.06000
   D24        3.09169   0.00078   0.00314  -0.00383  -0.00067   3.09102
   D25        2.09440   0.00444  -0.00000   0.00000  -0.00000   2.09440
   D26       -0.93356   0.00197  -0.00569  -0.00175  -0.00744  -0.94101
   D27       -0.96699   0.00286  -0.00474   0.00138  -0.00336  -0.97035
   D28        2.28823   0.00039  -0.01043  -0.00037  -0.01080   2.27743
   D29       -0.01765   0.00037   0.00069   0.00204   0.00273  -0.01492
   D30        3.12996   0.00019   0.00050  -0.00114  -0.00064   3.12932
   D31        3.13339   0.00027   0.00011   0.00265   0.00276   3.13615
   D32       -0.00219   0.00009  -0.00008  -0.00053  -0.00061  -0.00279
   D33        0.07416  -0.00144  -0.00378  -0.00539  -0.00917   0.06500
   D34       -3.08837  -0.00128  -0.00263  -0.00180  -0.00442  -3.09280
   D35        3.09779   0.00116   0.00212  -0.00325  -0.00113   3.09665
   D36       -0.06475   0.00132   0.00327   0.00035   0.00361  -0.06114
   D37       -0.00137   0.00006   0.00005   0.00192   0.00197   0.00060
   D38        3.13975   0.00009   0.00011   0.00224   0.00234  -3.14109
   D39        3.14138   0.00003   0.00003   0.00145   0.00148  -3.14033
   D40       -0.00069   0.00006   0.00008   0.00177   0.00185   0.00116
         Item               Value     Threshold  Converged?
 Maximum Force            0.001295     0.000450     NO 
 RMS     Force            0.000244     0.000300     YES
 Maximum Displacement     0.019579     0.001800     NO 
 RMS     Displacement     0.005244     0.001200     NO 
 Predicted change in Energy=-1.382017D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:38:42 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.253349   -1.397090    0.146586
      2          6           0       -0.551616   -0.856618   -0.893034
      3          6           0       -0.635211    0.529479   -1.094483
      4          6           0        0.085874    1.431935   -0.268810
      5          6           0        0.874498    0.898753    0.780794
      6          1           0       -1.120999   -1.530061   -1.546601
      7          1           0       -1.264840    0.924350   -1.903544
      8          1           0        1.428005    1.581595    1.439331
      9          6           0       -0.070489    2.924288   -0.453402
     10          6           0       -0.513604    3.755481    0.499723
     11          1           0       -0.740176    3.406054    1.514624
     12          1           0        0.105273    3.305579   -1.472091
     13          1           0       -0.655024    4.826436    0.310048
     14          6           0        0.379152   -2.868979    0.398491
     15          1           0        1.034593   -3.131396    1.242608
     16          6           0       -0.217269   -3.854833   -0.293278
     17          1           0       -0.880325   -3.662687   -1.144508
     18          1           0       -0.062409   -4.907696   -0.030322
     19          6           0        0.962776   -0.489556    0.977967
     20          1           0        1.588445   -0.885033    1.789899
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421580   0.000000
     3  C    2.457938   1.403151   0.000000
     4  C    2.864260   2.456323   1.419904   0.000000
     5  C    2.461492   2.813685   2.435620   1.416996   0.000000
     6  H    2.184810   1.097667   2.163818   3.444229   3.911254
     7  H    3.449205   2.168332   1.098606   2.180465   3.432650
     8  H    3.453053   3.911995   3.432786   2.177489   1.098324
     9  C    4.374834   3.836667   2.542638   1.511834   2.553239
    10  C    5.221294   4.817953   3.600468   2.519699   3.188529
    11  H    5.092034   4.899259   3.884989   2.785702   3.071194
    12  H    4.975655   4.253316   2.897868   2.226837   3.385264
    13  H    6.291593   5.809923   4.520724   3.522307   4.241195
    14  C    1.498579   2.565924   3.848041   4.362244   3.819336
    15  H    2.195318   3.500234   4.653197   4.899841   4.059681
    16  C    2.540760   3.075840   4.476472   5.295509   4.994213
    17  H    2.843426   2.836426   4.199624   5.258856   5.252897
    18  H    3.529214   4.170711   5.569867   6.345849   5.937218
    19  C    1.420598   2.434905   2.808388   2.452660   1.405017
    20  H    2.178339   3.432025   3.907064   3.444466   2.170232
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484398   0.000000
     8  H    5.009552   4.342602   0.000000
     9  C    4.705304   2.743928   2.762380   0.000000
    10  C    5.700292   3.788846   3.062431   1.340029   0.000000
    11  H    5.820769   4.256524   2.834665   2.133941   1.097022
    12  H    4.989260   2.780938   3.632921   1.101818   2.115059
    13  H    6.638474   4.527488   4.017870   2.131362   1.096778
    14  C    2.797595   4.731957   4.689462   5.872806   6.685113
    15  H    3.871761   5.624477   4.733472   6.385058   7.097737
    16  C    2.791435   5.150821   5.938317   6.782601   7.657255
    17  H    2.183505   4.665286   6.285468   6.672459   7.607049
    18  H    3.850731   6.242400   6.818513   7.843408   8.691097
    19  C    3.434852   3.906982   2.172318   3.843278   4.519818
    20  H    4.346191   5.005659   2.496577   4.721799   5.255239
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105696   0.000000
    13  H    1.864333   2.463144   0.000000
    14  C    6.471065   6.457497   7.765099   0.000000
    15  H    6.779532   7.047544   8.188502   1.100454   0.000000
    16  C    7.500828   7.263962   8.713213   1.343938   2.109375
    17  H    7.553656   7.045243   8.615782   2.144085   3.106043
    18  H    8.483199   8.340546   9.758093   2.129607   2.445200
    19  C    4.285303   4.597951   5.596711   2.517551   2.656033
    20  H    4.889957   5.513766   6.312210   2.708218   2.377483
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095973   0.000000
    18  H    1.096197   1.860228   0.000000
    19  C    3.785982   4.239184   4.646247   0.000000
    20  H    4.052152   4.735074   4.713845   1.098680   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-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        1.407974    0.234141   -0.019395
      2          6           0        0.846692   -1.071801   -0.000289
      3          6           0       -0.539103   -1.263323   -0.108573
      4          6           0       -1.420250   -0.158344   -0.245430
      5          6           0       -0.867070    1.146213   -0.245765
      6          1           0        1.503367   -1.945026    0.105205
      7          1           0       -0.950329   -2.281893   -0.090057
      8          1           0       -1.533871    2.014295   -0.335894
      9          6           0       -2.915500   -0.377291   -0.289392
     10          6           0       -3.776523    0.147311    0.593282
     11          1           0       -3.449643    0.831308    1.386223
     12          1           0       -3.276325   -1.093672   -1.044777
     13          1           0       -4.850090   -0.073272    0.551822
     14          6           0        2.880646    0.489998    0.087905
     15          1           0        3.160211    1.554069    0.063539
     16          6           0        3.848749   -0.434677    0.205899
     17          1           0        3.639151   -1.510022    0.235186
     18          1           0        4.903905   -0.146590    0.278700
     19          6           0        0.521188    1.336984   -0.143684
     20          1           0        0.932815    2.355549   -0.157289
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3973676           0.6878256           0.6110332
 Leave Link  202 at Wed Apr  4 10:38:42 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0327678221 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=      5 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 Wed Apr  4 10:38:42 2018, MaxMem=    52428800 cpu:               0.5 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:38:43 2018, MaxMem=    52428800 cpu:               1.0 elap:               0.3
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:38:43 2018, MaxMem=    52428800 cpu:               0.5 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000112    0.000081   -0.000150 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:38:43 2018, MaxMem=    52428800 cpu:               0.5 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302603211699    
 DIIS: error= 3.95D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302603211699     IErMin= 1 ErrMin= 3.95D-04
 ErrMax= 3.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.37D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.510 Goal=   None    Shift=    0.000
 RMSDP=1.80D-04 MaxDP=2.33D-03              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302648460034     Delta-E=       -0.000045248335 Rises=F Damp=F
 DIIS: error= 5.97D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302648460034     IErMin= 2 ErrMin= 5.97D-05
 ErrMax= 5.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 1.37D-05
 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=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.76D-05 MaxDP=3.06D-04 DE=-4.52D-05 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302649056274     Delta-E=       -0.000000596240 Rises=F Damp=F
 DIIS: error= 4.02D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302649056274     IErMin= 3 ErrMin= 4.02D-05
 ErrMax= 4.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 2.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.654D-01 0.617D+00 0.448D+00
 Coeff:     -0.654D-01 0.617D+00 0.448D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.89D-06 MaxDP=2.11D-04 DE=-5.96D-07 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302649248516     Delta-E=       -0.000000192242 Rises=F Damp=F
 DIIS: error= 7.86D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302649248516     IErMin= 4 ErrMin= 7.86D-06
 ErrMax= 7.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 1.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.373D-02 0.214D-01 0.138D+00 0.844D+00
 Coeff:     -0.373D-02 0.214D-01 0.138D+00 0.844D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=2.76D-05 DE=-1.92D-07 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302649252788     Delta-E=       -0.000000004273 Rises=F Damp=F
 DIIS: error= 3.36D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302649252788     IErMin= 5 ErrMin= 3.36D-06
 ErrMax= 3.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 3.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D-03-0.157D-01 0.644D-01 0.521D+00 0.429D+00
 Coeff:      0.740D-03-0.157D-01 0.644D-01 0.521D+00 0.429D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=8.22D-07 MaxDP=1.89D-05 DE=-4.27D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302649254400     Delta-E=       -0.000000001611 Rises=F Damp=F
 DIIS: error= 6.41D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302649254400     IErMin= 6 ErrMin= 6.41D-07
 ErrMax= 6.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.728D-03-0.826D-02 0.554D-02 0.793D-01 0.147D+00 0.775D+00
 Coeff:      0.728D-03-0.826D-02 0.554D-02 0.793D-01 0.147D+00 0.775D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=4.93D-06 DE=-1.61D-09 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302649254416     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 2.95D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.302649254416     IErMin= 7 ErrMin= 2.95D-07
 ErrMax= 2.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 2.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.399D-03-0.398D-02-0.150D-02 0.931D-02 0.583D-01 0.484D+00
 Coeff-Com:  0.453D+00
 Coeff:      0.399D-03-0.398D-02-0.150D-02 0.931D-02 0.583D-01 0.484D+00
 Coeff:      0.453D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=7.50D-08 MaxDP=1.69D-06 DE=-1.60D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302649254435     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 2.44D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.302649254435     IErMin= 8 ErrMin= 2.44D-08
 ErrMax= 2.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-14 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.100D-02-0.594D-03 0.591D-03 0.136D-01 0.125D+00
 Coeff-Com:  0.139D+00 0.723D+00
 Coeff:      0.104D-03-0.100D-02-0.594D-03 0.591D-03 0.136D-01 0.125D+00
 Coeff:      0.139D+00 0.723D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=9.19D-09 MaxDP=1.68D-07 DE=-1.90D-11 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302649254     A.U. after    8 cycles
            NFock=  8  Conv=0.92D-08     -V/T= 2.0172
 KE= 3.758532362085D+02 PE=-1.776732463549D+03 EE= 5.725438102641D+02
 Leave Link  502 at Wed Apr  4 10:38:49 2018, MaxMem=    52428800 cpu:              23.0 elap:               5.8
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:38:49 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:38:49 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:38:51 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-3.94262037D-02-9.66545773D-03 1.12569208D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000043111   -0.000008713   -0.000018012
      2        6          -0.000033243    0.000061283   -0.000007922
      3        6           0.003166169   -0.000115007   -0.002747342
      4        6          -0.002605723    0.000486476    0.004808256
      5        6          -0.000010488   -0.000136031    0.000020051
      6        1           0.000002864   -0.000003602    0.000010357
      7        1           0.000017896    0.000017205    0.000029081
      8        1          -0.000001200    0.000016473    0.000005420
      9        6          -0.004838765   -0.001152579   -0.003656848
     10        6           0.004231790    0.000658576    0.001616213
     11        1           0.000052448    0.000015419   -0.000055149
     12        1          -0.000016302    0.000126510    0.000003256
     13        1          -0.000020191   -0.000014554   -0.000025104
     14        6          -0.000019749    0.000016734   -0.000001117
     15        1          -0.000018520   -0.000007307    0.000011134
     16        6           0.000007528    0.000011879   -0.000002633
     17        1          -0.000015034   -0.000005982    0.000010066
     18        1           0.000013450   -0.000001337   -0.000005218
     19        6           0.000071603    0.000052031    0.000003334
     20        1          -0.000027646   -0.000017475    0.000002178
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004838765 RMS     0.001334557
 Leave Link  716 at Wed Apr  4 10:38:51 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004336581 RMS     0.000682238
 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 = .34166D-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= -1.31D-05 DEPred=-1.38D-05 R= 9.50D-01
 TightC=F SS=  1.41D+00  RLast= 2.46D-02 DXNew= 3.1675D+00 7.3719D-02
 Trust test= 9.50D-01 RLast= 2.46D-02 DXMaxT set to 1.88D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00236   0.01110   0.01706   0.01872   0.01954
     Eigenvalues ---    0.02000   0.02106   0.02132   0.02229   0.02369
     Eigenvalues ---    0.02673   0.02762   0.02957   0.03662   0.04152
     Eigenvalues ---    0.04395   0.12937   0.14465   0.15016   0.15536
     Eigenvalues ---    0.15892   0.16006   0.16018   0.16049   0.16069
     Eigenvalues ---    0.16281   0.17295   0.19236   0.21894   0.22490
     Eigenvalues ---    0.22984   0.24029   0.24741   0.32377   0.33464
     Eigenvalues ---    0.33653   0.33889   0.33935   0.34032   0.34103
     Eigenvalues ---    0.34120   0.34314   0.34461   0.34698   0.35075
     Eigenvalues ---    0.36276   0.40396   0.40800   0.45740   0.46861
     Eigenvalues ---    0.48429   0.57439   0.687761000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-8.95594125D-07.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -1.31D-05 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.4671243975D-03 NUsed= 3 OKEnD=T EnDIS=F
 InvSVX:  RCond= 5.96D-05 Info=           0 Equed=N FErr=  1.45D-15 BErr=  3.52D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.93752    0.06546   -0.00298
 Iteration  1 RMS(Cart)=  0.00107558 RMS(Int)=  0.00000199
 Iteration  2 RMS(Cart)=  0.00000083 RMS(Int)=  0.00000186
 Iteration  1 RMS(Cart)=  0.00000068 RMS(Int)=  0.00000033
 ITry= 1 IFail=0 DXMaxC= 4.18D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+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   0.00003  -0.00001   0.00006   0.00005   2.68645
    R2        2.83190  -0.00001  -0.00001  -0.00003  -0.00003   2.83187
    R3        2.68454   0.00002  -0.00003   0.00006   0.00003   2.68457
    R4        2.65157  -0.00006   0.00003  -0.00022  -0.00019   2.65138
    R5        2.07429  -0.00001   0.00001  -0.00004  -0.00003   2.07426
    R6        2.68323  -0.00002  -0.00006   0.00011   0.00005   2.68328
    R7        2.07606  -0.00003   0.00001  -0.00007  -0.00006   2.07600
    R8        2.67773   0.00005  -0.00003   0.00024   0.00021   2.67795
    R9        2.85695  -0.00004   0.00002  -0.00027  -0.00025   2.85670
   R10        2.07553   0.00001  -0.00002   0.00008   0.00006   2.07559
   R11        2.65510  -0.00004   0.00004  -0.00018  -0.00014   2.65496
   R12        2.53229   0.00009  -0.00009   0.00040   0.00031   2.53260
   R13        2.08214   0.00004  -0.00005   0.00013   0.00008   2.08222
   R14        2.07307  -0.00007   0.00003  -0.00027  -0.00024   2.07283
   R15        2.07261  -0.00001   0.00002  -0.00005  -0.00003   2.07258
   R16        2.07956  -0.00000  -0.00000  -0.00001  -0.00001   2.07955
   R17        2.53968  -0.00001  -0.00001   0.00001   0.00001   2.53968
   R18        2.07109   0.00000   0.00000  -0.00002  -0.00001   2.07108
   R19        2.07151   0.00000  -0.00000   0.00001   0.00001   2.07152
   R20        2.07620  -0.00001   0.00000  -0.00004  -0.00003   2.07617
    A1        2.14586  -0.00002   0.00002  -0.00005  -0.00003   2.14583
    A2        2.05769   0.00003   0.00000   0.00001   0.00001   2.05770
    A3        2.07964  -0.00001  -0.00002   0.00004   0.00001   2.07965
    A4        2.11099   0.00000   0.00002  -0.00000   0.00002   2.11100
    A5        2.08967  -0.00001   0.00001  -0.00006  -0.00006   2.08961
    A6        2.08252   0.00001  -0.00002   0.00007   0.00004   2.08256
    A7        2.11077  -0.00002  -0.00006   0.00019   0.00014   2.11090
    A8        2.08856   0.00004   0.00002   0.00012   0.00014   2.08869
    A9        2.08386  -0.00002   0.00004  -0.00031  -0.00027   2.08359
   A10        2.06487   0.00005   0.00007  -0.00033  -0.00026   2.06461
   A11        2.09886   0.00001  -0.00030   0.00023  -0.00008   2.09878
   A12        2.11698   0.00004   0.00021   0.00012   0.00032   2.11730
   A13        2.08365  -0.00000   0.00001  -0.00020  -0.00019   2.08346
   A14        2.10682  -0.00002  -0.00004   0.00025   0.00020   2.10702
   A15        2.09268   0.00002   0.00003  -0.00005  -0.00002   2.09266
   A16        2.16475  -0.00007  -0.00038  -0.00038  -0.00077   2.16398
   A17        2.02415   0.00012   0.00001   0.00130   0.00129   2.02545
   A18        2.08944   0.00016   0.00032  -0.00094  -0.00064   2.08881
   A19        2.12792  -0.00001  -0.00004  -0.00008  -0.00012   2.12780
   A20        2.12387  -0.00002   0.00002  -0.00008  -0.00006   2.12381
   A21        2.03128   0.00002   0.00002   0.00016   0.00018   2.03146
   A22        1.99671   0.00000   0.00001   0.00002   0.00002   1.99674
   A23        2.21019   0.00001  -0.00002   0.00009   0.00007   2.21026
   A24        2.07628  -0.00001   0.00001  -0.00011  -0.00009   2.07619
   A25        2.14084   0.00001  -0.00001   0.00008   0.00007   2.14091
   A26        2.11576  -0.00001   0.00001  -0.00006  -0.00006   2.11571
   A27        2.02658  -0.00000   0.00001  -0.00002  -0.00001   2.02657
   A28        2.11500  -0.00003  -0.00000  -0.00011  -0.00011   2.11489
   A29        2.07936  -0.00001  -0.00002  -0.00008  -0.00009   2.07927
   A30        2.08882   0.00004   0.00002   0.00018   0.00020   2.08902
    D1       -3.13756   0.00000  -0.00020  -0.00040  -0.00060  -3.13817
    D2        0.00901  -0.00009  -0.00007  -0.00038  -0.00045   0.00856
    D3        0.00619  -0.00012   0.00014  -0.00019  -0.00005   0.00614
    D4       -3.13042  -0.00021   0.00027  -0.00017   0.00010  -3.13032
    D5       -3.13594  -0.00006  -0.00001   0.00108   0.00107  -3.13488
    D6        0.00628  -0.00006   0.00002   0.00095   0.00098   0.00726
    D7        0.00346   0.00007  -0.00035   0.00086   0.00051   0.00397
    D8       -3.13750   0.00006  -0.00031   0.00073   0.00042  -3.13708
    D9       -0.00087   0.00013  -0.00004   0.00050   0.00047  -0.00040
   D10        3.13809   0.00020  -0.00026  -0.00027  -0.00053   3.13756
   D11       -3.14038   0.00001   0.00028   0.00071   0.00100  -3.13938
   D12       -0.00142   0.00008   0.00006  -0.00006   0.00000  -0.00142
   D13        0.00419  -0.00030   0.00003  -0.00046  -0.00044   0.00375
   D14       -3.14018  -0.00019  -0.00006   0.00026   0.00020  -3.13998
   D15        3.14082  -0.00021  -0.00010  -0.00048  -0.00059   3.14023
   D16       -0.00355  -0.00010  -0.00019   0.00024   0.00005  -0.00350
   D17       -0.01955   0.00070  -0.00028   0.00079   0.00051  -0.01904
   D18       -3.08657  -0.00078   0.00027   0.00048   0.00075  -3.08582
   D19        3.12481   0.00059  -0.00020   0.00007  -0.00013   3.12468
   D20        0.05779  -0.00089   0.00035  -0.00024   0.00011   0.05791
   D21       -3.12621  -0.00059   0.00034  -0.00028   0.00006  -3.12615
   D22        0.02482  -0.00069   0.00038  -0.00047  -0.00009   0.02473
   D23       -0.06000   0.00090  -0.00024   0.00004  -0.00020  -0.06021
   D24        3.09102   0.00080  -0.00020  -0.00016  -0.00036   3.09067
   D25        2.09440   0.00434   0.00000   0.00000  -0.00000   2.09440
   D26       -0.94101   0.00203   0.00090   0.00031   0.00121  -0.93980
   D27       -0.97035   0.00281   0.00057  -0.00030   0.00027  -0.97008
   D28        2.27743   0.00050   0.00147   0.00001   0.00148   2.27891
   D29       -0.01492   0.00029  -0.00022  -0.00018  -0.00040  -0.01532
   D30        3.12932   0.00021   0.00000   0.00060   0.00060   3.12992
   D31        3.13615   0.00019  -0.00018  -0.00037  -0.00055   3.13560
   D32       -0.00279   0.00011   0.00004   0.00041   0.00045  -0.00234
   D33        0.06500  -0.00116   0.00086   0.00082   0.00168   0.06668
   D34       -3.09280  -0.00117   0.00048   0.00082   0.00130  -3.09150
   D35        3.09665   0.00123  -0.00009   0.00064   0.00054   3.09720
   D36       -0.06114   0.00122  -0.00048   0.00064   0.00016  -0.06098
   D37        0.00060  -0.00001  -0.00013  -0.00026  -0.00039   0.00022
   D38       -3.14109  -0.00001  -0.00015  -0.00015  -0.00030  -3.14140
   D39       -3.14033  -0.00002  -0.00009  -0.00038  -0.00048  -3.14081
   D40        0.00116  -0.00001  -0.00012  -0.00027  -0.00040   0.00076
         Item               Value     Threshold  Converged?
 Maximum Force            0.000190     0.000450     YES
 RMS     Force            0.000034     0.000300     YES
 Maximum Displacement     0.004175     0.001800     NO 
 RMS     Displacement     0.001076     0.001200     YES
 Predicted change in Energy=-4.295266D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:38:51 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.253811   -1.396942    0.146302
      2          6           0       -0.551013   -0.856429   -0.893442
      3          6           0       -0.634267    0.529553   -1.095121
      4          6           0        0.086543    1.432174   -0.269340
      5          6           0        0.875110    0.898772    0.780345
      6          1           0       -1.120630   -1.529870   -1.546779
      7          1           0       -1.263878    0.924570   -1.904081
      8          1           0        1.428392    1.581688    1.439045
      9          6           0       -0.070407    2.924348   -0.453808
     10          6           0       -0.513979    3.754607    0.500150
     11          1           0       -0.738649    3.404447    1.515085
     12          1           0        0.103744    3.306965   -1.472326
     13          1           0       -0.657233    4.825380    0.310930
     14          6           0        0.378626   -2.868781    0.398887
     15          1           0        1.033210   -3.131236    1.243650
     16          6           0       -0.217770   -3.854654   -0.292885
     17          1           0       -0.880377   -3.662625   -1.144483
     18          1           0       -0.063372   -4.907473   -0.029465
     19          6           0        0.963510   -0.489456    0.977528
     20          1           0        1.588630   -0.885037    1.789809
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421606   0.000000
     3  C    2.457884   1.403051   0.000000
     4  C    2.864373   2.456356   1.419932   0.000000
     5  C    2.461366   2.813560   2.435552   1.417108   0.000000
     6  H    2.184784   1.097651   2.163740   3.444245   3.911111
     7  H    3.449183   2.168300   1.098573   2.180293   3.432503
     8  H    3.452979   3.911899   3.432718   2.177497   1.098354
     9  C    4.374791   3.836474   2.542492   1.511703   2.553448
    10  C    5.220456   4.817169   3.600046   2.519213   3.188083
    11  H    5.090371   4.898089   3.884467   2.784776   3.069604
    12  H    4.976868   4.254135   2.898441   2.227624   3.386580
    13  H    6.290818   5.809023   4.520137   3.521898   4.241071
    14  C    1.498562   2.565912   3.847946   4.362345   3.819222
    15  H    2.195316   3.500238   4.653139   4.900003   4.059631
    16  C    2.540792   3.075886   4.476419   5.295632   4.994123
    17  H    2.843559   2.836590   4.199686   5.259067   5.252908
    18  H    3.529211   4.170757   5.569812   6.345955   5.937089
    19  C    1.420613   2.434949   2.808406   2.452837   1.404945
    20  H    2.178280   3.432015   3.907065   3.444681   2.170277
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484444   0.000000
     8  H    5.009437   4.342420   0.000000
     9  C    4.705063   2.743497   2.762613   0.000000
    10  C    5.699442   3.788375   3.062010   1.340195   0.000000
    11  H    5.819657   4.256331   2.832720   2.133913   1.096897
    12  H    4.989951   2.780757   3.634192   1.101863   2.114858
    13  H    6.637396   4.526656   4.017962   2.131458   1.096760
    14  C    2.797511   4.731912   4.689415   5.872739   6.684030
    15  H    3.871678   5.624445   4.733498   6.385094   7.096577
    16  C    2.791420   5.150852   5.938287   6.782513   7.656206
    17  H    2.183623   4.665450   6.285527   6.672428   7.606208
    18  H    3.850745   6.242446   6.818438   7.843312   8.689946
    19  C    3.434855   3.906967   2.172268   3.843405   4.519173
    20  H    4.346116   5.005627   2.496686   4.722037   5.254567
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105439   0.000000
    13  H    1.864315   2.462655   0.000000
    14  C    6.468971   6.458857   7.764075   0.000000
    15  H    6.777043   7.049174   8.187509   1.100448   0.000000
    16  C    7.498975   7.265207   8.712102   1.343943   2.109318
    17  H    7.552278   7.046358   8.614770   2.144124   3.106021
    18  H    8.481135   8.341869   9.756894   2.129581   2.445063
    19  C    4.283549   4.599324   5.596306   2.517559   2.656065
    20  H    4.887880   5.515368   6.311882   2.708138   2.377434
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095966   0.000000
    18  H    1.096201   1.860217   0.000000
    19  C    3.786018   4.239322   4.646225   0.000000
    20  H    4.052076   4.735088   4.713689   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= 2.40D-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        1.407869    0.234132   -0.019843
      2          6           0        0.846511   -1.071806   -0.000689
      3          6           0       -0.539167   -1.263285   -0.109247
      4          6           0       -1.420464   -0.158368   -0.245924
      5          6           0       -0.867023    1.146200   -0.246392
      6          1           0        1.503150   -1.944989    0.105209
      7          1           0       -0.950572   -2.281743   -0.090510
      8          1           0       -1.533887    2.014294   -0.336325
      9          6           0       -2.915572   -0.377516   -0.289186
     10          6           0       -3.775607    0.147639    0.594371
     11          1           0       -3.447833    0.832876    1.385697
     12          1           0       -3.277872   -1.094782   -1.043089
     13          1           0       -4.849087   -0.073623    0.554783
     14          6           0        2.880457    0.489926    0.088504
     15          1           0        3.160050    1.554005    0.065032
     16          6           0        3.848559   -0.434752    0.206542
     17          1           0        3.639067   -1.510122    0.235430
     18          1           0        4.903661   -0.146584    0.279866
     19          6           0        0.521172    1.337019   -0.144540
     20          1           0        0.932910    2.355528   -0.157673
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3959537           0.6879149           0.6111203
 Leave Link  202 at Wed Apr  4 10:38:51 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0400462774 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=      5 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 Wed Apr  4 10:38:51 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:38:51 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:38:51 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000063   -0.000019    0.000015 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:38:51 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.302648097361    
 DIIS: error= 7.38D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.302648097361     IErMin= 1 ErrMin= 7.38D-05
 ErrMax= 7.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 4.78D-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=3.24D-05 MaxDP=4.29D-04              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302649617371     Delta-E=       -0.000001520009 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302649617371     IErMin= 2 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-09 BMatP= 4.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D+00 0.111D+01
 Coeff:     -0.109D+00 0.111D+01
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=4.65D-06 MaxDP=5.42D-05 DE=-1.52D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.302649638911     Delta-E=       -0.000000021540 Rises=F Damp=F
 DIIS: error= 7.09D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.302649638911     IErMin= 3 ErrMin= 7.09D-06
 ErrMax= 7.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 6.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.569D-01 0.551D+00 0.506D+00
 Coeff:     -0.569D-01 0.551D+00 0.506D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=2.59D-05 DE=-2.15D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.302649641260     Delta-E=       -0.000000002349 Rises=F Damp=F
 DIIS: error= 2.25D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.302649641260     IErMin= 4 ErrMin= 2.25D-06
 ErrMax= 2.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 1.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-02 0.989D-02 0.223D+00 0.769D+00
 Coeff:     -0.230D-02 0.989D-02 0.223D+00 0.769D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=3.67D-07 MaxDP=5.91D-06 DE=-2.35D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.302649641465     Delta-E=       -0.000000000205 Rises=F Damp=F
 DIIS: error= 7.26D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.302649641465     IErMin= 5 ErrMin= 7.26D-07
 ErrMax= 7.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 1.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-02-0.232D-01 0.108D+00 0.462D+00 0.452D+00
 Coeff:      0.162D-02-0.232D-01 0.108D+00 0.462D+00 0.452D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=3.17D-06 DE=-2.05D-10 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.302649641507     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.302649641507     IErMin= 6 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 3.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.963D-03-0.116D-01 0.276D-01 0.137D+00 0.206D+00 0.640D+00
 Coeff:      0.963D-03-0.116D-01 0.276D-01 0.137D+00 0.206D+00 0.640D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.99D-08 MaxDP=9.50D-07 DE=-4.24D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.302649641504     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 4.92D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.302649641507     IErMin= 7 ErrMin= 4.92D-08
 ErrMax= 4.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 1.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-03-0.417D-02 0.375D-02 0.275D-01 0.688D-01 0.373D+00
 Coeff-Com:  0.531D+00
 Coeff:      0.377D-03-0.417D-02 0.375D-02 0.275D-01 0.688D-01 0.373D+00
 Coeff:      0.531D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=3.23D-07 DE= 3.41D-12 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.302649641509     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.13D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.302649641509     IErMin= 8 ErrMin= 1.13D-08
 ErrMax= 1.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-15 BMatP= 2.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03-0.105D-02-0.187D-03 0.299D-02 0.167D-01 0.123D+00
 Coeff-Com:  0.239D+00 0.619D+00
 Coeff:      0.102D-03-0.105D-02-0.187D-03 0.299D-02 0.167D-01 0.123D+00
 Coeff:      0.239D+00 0.619D+00
 Gap=     0.208 Goal=   None    Shift=    0.000
 RMSDP=2.49D-09 MaxDP=4.48D-08 DE=-5.57D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.302649642     A.U. after    8 cycles
            NFock=  8  Conv=0.25D-08     -V/T= 2.0172
 KE= 3.758532386930D+02 PE=-1.776746999717D+03 EE= 5.725510651053D+02
 Leave Link  502 at Wed Apr  4 10:38:57 2018, MaxMem=    52428800 cpu:              23.0 elap:               5.8
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:38:57 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:38:57 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:38:59 2018, MaxMem=    52428800 cpu:               6.9 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-3.96180216D-02-9.73543503D-03 1.18342651D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003693   -0.000005048   -0.000013504
      2        6           0.000007223   -0.000027580    0.000018924
      3        6           0.003140351    0.000013820   -0.002730921
      4        6          -0.002472672    0.000306822    0.004756036
      5        6          -0.000002006    0.000038548   -0.000005415
      6        1          -0.000000871   -0.000008926   -0.000002245
      7        1           0.000002837    0.000002629   -0.000005066
      8        1          -0.000001277   -0.000002177   -0.000006316
      9        6          -0.005000133   -0.000906530   -0.003443990
     10        6           0.004356595    0.000595060    0.001408942
     11        1          -0.000012737   -0.000008704    0.000028196
     12        1          -0.000003434   -0.000006254    0.000005945
     13        1           0.000004835    0.000004727   -0.000007057
     14        6          -0.000008759    0.000004645   -0.000010808
     15        1           0.000005105   -0.000003140    0.000000837
     16        6           0.000005550    0.000008480    0.000007050
     17        1          -0.000001757   -0.000000972   -0.000006440
     18        1          -0.000001061    0.000001359    0.000002549
     19        6          -0.000025034   -0.000003790    0.000004685
     20        1           0.000003552   -0.000002969   -0.000001400
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005000133 RMS     0.001323863
 Leave Link  716 at Wed Apr  4 10:38:59 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.004357570 RMS     0.000684642
 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 = .96835D-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= -3.87D-07 DEPred=-4.30D-07 R= 9.01D-01
 Trust test= 9.01D-01 RLast= 4.47D-03 DXMaxT set to 1.88D+00
 ITU=  0  1  1  1  0
     Eigenvalues ---    0.00236   0.01105   0.01701   0.01883   0.01956
     Eigenvalues ---    0.02004   0.02108   0.02133   0.02275   0.02417
     Eigenvalues ---    0.02680   0.02761   0.02988   0.03746   0.04152
     Eigenvalues ---    0.04393   0.12844   0.14602   0.15039   0.15493
     Eigenvalues ---    0.15868   0.16001   0.16017   0.16036   0.16066
     Eigenvalues ---    0.16239   0.17307   0.18860   0.21929   0.22486
     Eigenvalues ---    0.23089   0.24069   0.24725   0.32352   0.33533
     Eigenvalues ---    0.33664   0.33888   0.33934   0.34046   0.34103
     Eigenvalues ---    0.34118   0.34443   0.34457   0.34826   0.35143
     Eigenvalues ---    0.36390   0.40379   0.40824   0.46406   0.46929
     Eigenvalues ---    0.48683   0.57416   0.704191000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     5    4    3    2
 RFO step:  Lambda=-7.50888033D-08.
 NNeg= 0 NGDIIS= 4 SimSw=  2.50D-01 Rises=F DC= -3.87D-07 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.8997478726D-04 NUsed= 4 OKEnD=F EnDIS=F
 InvSVX:  RCond= 1.68D-06 Info=           0 Equed=N FErr=  1.89D-15 BErr=  8.96D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.89042    0.11852   -0.00696   -0.00198
 Iteration  1 RMS(Cart)=  0.00013545 RMS(Int)=  0.00000133
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000133
 Iteration  1 RMS(Cart)=  0.00000077 RMS(Int)=  0.00000038
 ITry= 1 IFail=0 DXMaxC= 4.37D-04 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68645   0.00000  -0.00000  -0.00003  -0.00004   2.68641
    R2        2.83187  -0.00001   0.00000  -0.00003  -0.00003   2.83184
    R3        2.68457   0.00002  -0.00000   0.00001   0.00000   2.68457
    R4        2.65138   0.00003   0.00001   0.00004   0.00005   2.65144
    R5        2.07426   0.00001   0.00000   0.00001   0.00002   2.07428
    R6        2.68328  -0.00002   0.00000  -0.00000   0.00000   2.68329
    R7        2.07600   0.00000   0.00001  -0.00000   0.00001   2.07601
    R8        2.67795  -0.00005  -0.00002  -0.00003  -0.00004   2.67790
    R9        2.85670  -0.00000  -0.00001   0.00001  -0.00000   2.85670
   R10        2.07559  -0.00001  -0.00001  -0.00001  -0.00002   2.07557
   R11        2.65496   0.00001   0.00001   0.00002   0.00003   2.65499
   R12        2.53260  -0.00006  -0.00001  -0.00006  -0.00007   2.53253
   R13        2.08222  -0.00001  -0.00001  -0.00001  -0.00002   2.08220
   R14        2.07283   0.00003   0.00003   0.00004   0.00007   2.07290
   R15        2.07258   0.00001  -0.00000   0.00002   0.00002   2.07260
   R16        2.07955   0.00000   0.00000   0.00001   0.00001   2.07956
   R17        2.53968  -0.00001   0.00000  -0.00002  -0.00002   2.53967
   R18        2.07108   0.00001   0.00000   0.00001   0.00001   2.07109
   R19        2.07152  -0.00000  -0.00000  -0.00000  -0.00000   2.07152
   R20        2.07617   0.00000   0.00000   0.00000   0.00000   2.07618
    A1        2.14583  -0.00002   0.00000  -0.00003  -0.00003   2.14580
    A2        2.05770   0.00002  -0.00000   0.00001   0.00001   2.05771
    A3        2.07965  -0.00000   0.00000   0.00002   0.00002   2.07967
    A4        2.11100  -0.00001  -0.00000  -0.00002  -0.00002   2.11098
    A5        2.08961   0.00000   0.00000  -0.00003  -0.00002   2.08959
    A6        2.08256   0.00001  -0.00000   0.00005   0.00004   2.08260
    A7        2.11090  -0.00005  -0.00001   0.00000  -0.00001   2.11090
    A8        2.08869   0.00003  -0.00001   0.00003   0.00002   2.08871
    A9        2.08359   0.00002   0.00002  -0.00003  -0.00001   2.08358
   A10        2.06461   0.00010   0.00002   0.00001   0.00003   2.06464
   A11        2.09878   0.00002   0.00003   0.00002   0.00005   2.09883
   A12        2.11730  -0.00002  -0.00005  -0.00004  -0.00009   2.11721
   A13        2.08346   0.00003   0.00002  -0.00001   0.00001   2.08347
   A14        2.10702  -0.00005  -0.00002  -0.00002  -0.00003   2.10699
   A15        2.09266   0.00003  -0.00000   0.00003   0.00002   2.09269
   A16        2.16398   0.00006   0.00013  -0.00015  -0.00003   2.16396
   A17        2.02545  -0.00007  -0.00015   0.00015  -0.00000   2.02544
   A18        2.08881   0.00022   0.00003   0.00001   0.00003   2.08884
   A19        2.12780   0.00001   0.00001   0.00004   0.00005   2.12785
   A20        2.12381  -0.00001   0.00000  -0.00007  -0.00007   2.12374
   A21        2.03146   0.00000  -0.00002   0.00003   0.00002   2.03148
   A22        1.99674   0.00000  -0.00000   0.00002   0.00001   1.99675
   A23        2.21026  -0.00000  -0.00000   0.00001   0.00000   2.21027
   A24        2.07619  -0.00000   0.00001  -0.00002  -0.00002   2.07617
   A25        2.14091   0.00000  -0.00001   0.00003   0.00003   2.14094
   A26        2.11571  -0.00000   0.00001  -0.00003  -0.00003   2.11568
   A27        2.02657  -0.00000   0.00000  -0.00000  -0.00000   2.02657
   A28        2.11489   0.00000   0.00001   0.00001   0.00002   2.11491
   A29        2.07927  -0.00000   0.00001  -0.00004  -0.00003   2.07924
   A30        2.08902  -0.00000  -0.00002   0.00003   0.00000   2.08903
    D1       -3.13817   0.00002   0.00009  -0.00002   0.00007  -3.13809
    D2        0.00856  -0.00008   0.00007  -0.00008  -0.00001   0.00855
    D3        0.00614  -0.00012   0.00001   0.00012   0.00013   0.00627
    D4       -3.13032  -0.00021  -0.00001   0.00006   0.00005  -3.13027
    D5       -3.13488  -0.00007  -0.00010   0.00012   0.00003  -3.13485
    D6        0.00726  -0.00007  -0.00009   0.00015   0.00006   0.00732
    D7        0.00397   0.00007  -0.00002  -0.00002  -0.00003   0.00393
    D8       -3.13708   0.00007  -0.00001   0.00001   0.00000  -3.13708
    D9       -0.00040   0.00011  -0.00006  -0.00020  -0.00026  -0.00066
   D10        3.13756   0.00022   0.00007  -0.00006   0.00000   3.13757
   D11       -3.13938  -0.00002  -0.00014  -0.00006  -0.00020  -3.13959
   D12       -0.00142   0.00009  -0.00001   0.00007   0.00006  -0.00136
   D13        0.00375  -0.00029   0.00007   0.00003   0.00010   0.00385
   D14       -3.13998  -0.00020  -0.00001  -0.00011  -0.00013  -3.14011
   D15        3.14023  -0.00019   0.00009   0.00009   0.00018   3.14041
   D16       -0.00350  -0.00010   0.00001  -0.00005  -0.00005  -0.00355
   D17       -0.01904   0.00069  -0.00010  -0.00010  -0.00020  -0.01924
   D18       -3.08582  -0.00079   0.00008  -0.00002   0.00006  -3.08576
   D19        3.12468   0.00059  -0.00002   0.00004   0.00002   3.12471
   D20        0.05791  -0.00088   0.00016   0.00012   0.00028   0.05819
   D21       -3.12615  -0.00060   0.00000   0.00005   0.00006  -3.12609
   D22        0.02473  -0.00069   0.00005   0.00002   0.00007   0.02480
   D23       -0.06021   0.00090  -0.00017  -0.00002  -0.00020  -0.06041
   D24        3.09067   0.00080  -0.00013  -0.00006  -0.00018   3.09048
   D25        2.09440   0.00436   0.00000   0.00000   0.00000   2.09440
   D26       -0.93980   0.00201   0.00009  -0.00010  -0.00001  -0.93981
   D27       -0.97008   0.00283   0.00018   0.00008   0.00026  -0.96982
   D28        2.27891   0.00048   0.00027  -0.00002   0.00025   2.27916
   D29       -0.01532   0.00030   0.00003   0.00013   0.00016  -0.01516
   D30        3.12992   0.00020  -0.00010  -0.00001  -0.00010   3.12982
   D31        3.13560   0.00020   0.00008   0.00010   0.00018   3.13578
   D32       -0.00234   0.00010  -0.00005  -0.00004  -0.00009  -0.00243
   D33        0.06668  -0.00121  -0.00007  -0.00006  -0.00014   0.06654
   D34       -3.09150  -0.00121  -0.00005  -0.00002  -0.00007  -3.09156
   D35        3.09720   0.00120  -0.00018   0.00005  -0.00013   3.09707
   D36       -0.06098   0.00120  -0.00015   0.00010  -0.00006  -0.06103
   D37        0.00022   0.00000   0.00006  -0.00001   0.00005   0.00026
   D38       -3.14140   0.00000   0.00005  -0.00000   0.00005  -3.14135
   D39       -3.14081   0.00000   0.00006   0.00002   0.00009  -3.14073
   D40        0.00076   0.00000   0.00006   0.00003   0.00009   0.00085
         Item               Value     Threshold  Converged?
 Maximum Force            0.000055     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.000437     0.001800     YES
 RMS     Displacement     0.000135     0.001200     YES
 Predicted change in Energy=-1.967434D-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)                  1.4031         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.0977         -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)                  1.0984         -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4049         -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)                1.1004         -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)             122.947          -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8977         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1551         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.9515         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.726          -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3218         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              120.9458         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6733         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.3807         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.2935         -DE/DX =    0.0001              !
 ! A11   A(3,4,9)              120.2515         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              121.3122         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.3735         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.7235         -DE/DX =   -0.0001              !
 ! A15   A(8,5,19)             119.9008         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             123.9871         -DE/DX =    0.0001              !
 ! A17   A(4,9,12)             116.0495         -DE/DX =   -0.0001              !
 ! A18   A(10,9,12)            119.68           -DE/DX =    0.0002              !
 ! A19   A(9,10,11)            121.9141         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.6853         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.3943         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4046         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6386         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9567         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.665          -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2211         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1139         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.1743         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.1333         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6921         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)          -179.8037         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.4903         -DE/DX =   -0.0001              !
 ! D3    D(19,1,2,3)             0.352          -DE/DX =   -0.0001              !
 ! D4    D(19,1,2,6)          -179.3541         -DE/DX =   -0.0002              !
 ! D5    D(2,1,14,15)         -179.6152         -DE/DX =   -0.0001              !
 ! D6    D(2,1,14,16)            0.4159         -DE/DX =   -0.0001              !
 ! D7    D(19,1,14,15)           0.2273         -DE/DX =    0.0001              !
 ! D8    D(19,1,14,16)        -179.7415         -DE/DX =    0.0001              !
 ! D9    D(2,1,19,5)            -0.023          -DE/DX =    0.0001              !
 ! D10   D(2,1,19,20)          179.7691         -DE/DX =    0.0002              !
 ! D11   D(14,1,19,5)         -179.8735         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.0814         -DE/DX =    0.0001              !
 ! D13   D(1,2,3,4)              0.2147         -DE/DX =   -0.0003              !
 ! D14   D(1,2,3,7)           -179.9077         -DE/DX =   -0.0002              !
 ! D15   D(6,2,3,4)            179.9219         -DE/DX =   -0.0002              !
 ! D16   D(6,2,3,7)             -0.2005         -DE/DX =   -0.0001              !
 ! D17   D(2,3,4,5)             -1.091          -DE/DX =    0.0007              !
 ! D18   D(2,3,4,9)           -176.8042         -DE/DX =   -0.0008              !
 ! D19   D(7,3,4,5)            179.031          -DE/DX =    0.0006              !
 ! D20   D(7,3,4,9)              3.3179         -DE/DX =   -0.0009              !
 ! D21   D(3,4,5,8)           -179.1151         -DE/DX =   -0.0006              !
 ! D22   D(3,4,5,19)             1.4167         -DE/DX =   -0.0007              !
 ! D23   D(9,4,5,8)             -3.4496         -DE/DX =    0.0009              !
 ! D24   D(9,4,5,19)           177.0822         -DE/DX =    0.0008              !
 ! D25   D(3,4,9,10)           120.0001         -DE/DX =    0.0044              !
 ! D26   D(3,4,9,12)           -53.8464         -DE/DX =    0.002               !
 ! D27   D(5,4,9,10)           -55.5814         -DE/DX =    0.0028              !
 ! D28   D(5,4,9,12)           130.572          -DE/DX =    0.0005              !
 ! D29   D(4,5,19,1)            -0.8778         -DE/DX =    0.0003              !
 ! D30   D(4,5,19,20)          179.3312         -DE/DX =    0.0002              !
 ! D31   D(8,5,19,1)           179.6567         -DE/DX =    0.0002              !
 ! D32   D(8,5,19,20)           -0.1343         -DE/DX =    0.0001              !
 ! D33   D(4,9,10,11)            3.8204         -DE/DX =   -0.0012              !
 ! D34   D(4,9,10,13)         -177.1297         -DE/DX =   -0.0012              !
 ! D35   D(12,9,10,11)         177.4564         -DE/DX =    0.0012              !
 ! D36   D(12,9,10,13)          -3.4937         -DE/DX =    0.0012              !
 ! D37   D(1,14,16,17)           0.0124         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)        -179.9887         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -179.9552         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0437         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.03164346 RMS(Int)=  0.04690497
 Iteration  2 RMS(Cart)=  0.01435282 RMS(Int)=  0.04414755
 Iteration  3 RMS(Cart)=  0.00642878 RMS(Int)=  0.04315925
 Iteration  4 RMS(Cart)=  0.00289431 RMS(Int)=  0.04276911
 Iteration  5 RMS(Cart)=  0.00130512 RMS(Int)=  0.04260473
 Iteration  6 RMS(Cart)=  0.00058887 RMS(Int)=  0.04253295
 Iteration  7 RMS(Cart)=  0.00026576 RMS(Int)=  0.04250104
 Iteration  8 RMS(Cart)=  0.00011995 RMS(Int)=  0.04248674
 Iteration  9 RMS(Cart)=  0.00005414 RMS(Int)=  0.04248031
 Iteration 10 RMS(Cart)=  0.00002444 RMS(Int)=  0.04247741
 Iteration 11 RMS(Cart)=  0.00001103 RMS(Int)=  0.04247610
 Iteration 12 RMS(Cart)=  0.00000498 RMS(Int)=  0.04247551
 Iteration 13 RMS(Cart)=  0.00000225 RMS(Int)=  0.04247524
 Iteration 14 RMS(Cart)=  0.00000101 RMS(Int)=  0.04247512
 Iteration 15 RMS(Cart)=  0.00000046 RMS(Int)=  0.04247507
 Iteration  1 RMS(Cart)=  0.03171702 RMS(Int)=  0.03035930
 Iteration  2 RMS(Cart)=  0.03181642 RMS(Int)=  0.02831294
 Iteration  3 RMS(Cart)=  0.02880665 RMS(Int)=  0.03217454
 Iteration  4 RMS(Cart)=  0.01592034 RMS(Int)=  0.03608647
 Iteration  5 RMS(Cart)=  0.00877147 RMS(Int)=  0.03861398
 Iteration  6 RMS(Cart)=  0.00482356 RMS(Int)=  0.04009299
 Iteration  7 RMS(Cart)=  0.00264961 RMS(Int)=  0.04092902
 Iteration  8 RMS(Cart)=  0.00145454 RMS(Int)=  0.04139460
 Iteration  9 RMS(Cart)=  0.00079821 RMS(Int)=  0.04165201
 Iteration 10 RMS(Cart)=  0.00043795 RMS(Int)=  0.04179381
 Iteration 11 RMS(Cart)=  0.00024026 RMS(Int)=  0.04187177
 Iteration 12 RMS(Cart)=  0.00013180 RMS(Int)=  0.04191458
 Iteration 13 RMS(Cart)=  0.00007230 RMS(Int)=  0.04193809
 Iteration 14 RMS(Cart)=  0.00003966 RMS(Int)=  0.04195098
 Iteration 15 RMS(Cart)=  0.00002176 RMS(Int)=  0.04195806
 Iteration 16 RMS(Cart)=  0.00001193 RMS(Int)=  0.04196194
 Iteration 17 RMS(Cart)=  0.00000655 RMS(Int)=  0.04196407
 Iteration 18 RMS(Cart)=  0.00000359 RMS(Int)=  0.04196524
 Iteration 19 RMS(Cart)=  0.00000197 RMS(Int)=  0.04196588
 Iteration 20 RMS(Cart)=  0.00000108 RMS(Int)=  0.04196623
 Iteration 21 RMS(Cart)=  0.00000059 RMS(Int)=  0.04196642
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:38:59 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.207506   -1.405157    0.153753
      2          6           0       -0.568977   -0.894871   -0.922139
      3          6           0       -0.718416    0.487467   -1.111795
      4          6           0       -0.129520    1.416878   -0.212783
      5          6           0        0.679312    0.912623    0.836069
      6          1           0       -1.055299   -1.589295   -1.619991
      7          1           0       -1.306429    0.858869   -1.962405
      8          1           0        1.187386    1.615726    1.509953
      9          6           0       -0.258302    2.902592   -0.461297
     10          6           0       -0.281306    3.825864    0.518816
     11          1           0       -0.279375    3.548763    1.582767
     12          1           0       -0.165033    3.231345   -1.509280
     13          1           0       -0.287621    4.901214    0.298860
     14          6           0        0.402384   -2.871514    0.394475
     15          1           0        1.030618   -3.109466    1.266189
     16          6           0       -0.105224   -3.879026   -0.336510
     17          1           0       -0.737151   -3.711789   -1.216323
     18          1           0        0.095251   -4.925506   -0.078528
     19          6           0        0.834079   -0.471452    1.022182
     20          1           0        1.456118   -0.843264    1.847988
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421570   0.000000
     3  C    2.457839   1.403268   0.000000
     4  C    2.865627   2.457741   1.420854   0.000000
     5  C    2.461760   2.813638   2.434867   1.417241   0.000000
     6  H    2.185120   1.098058   2.164416   3.445922   3.911611
     7  H    3.449049   2.168316   1.098743   2.181208   3.431839
     8  H    3.453286   3.911903   3.431999   2.177522   1.098460
     9  C    4.376296   3.837919   2.543163   1.511850   2.553870
    10  C    5.266478   4.944132   3.740969   2.522199   3.083895
    11  H    5.178848   5.109238   4.101823   2.791306   2.902736
    12  H    4.939799   4.187310   2.827205   2.230349   3.404417
    13  H    6.327442   5.929975   4.653675   3.525248   4.139132
    14  C    1.498709   2.565957   3.848091   4.363713   3.819868
    15  H    2.195381   3.500274   4.653156   4.901129   4.060249
    16  C    2.541296   3.076234   4.476979   5.297405   4.995032
    17  H    2.844299   2.837227   4.200599   5.261134   5.253938
    18  H    3.529789   4.171198   5.570455   6.347785   5.938128
    19  C    1.420763   2.434796   2.807779   2.453457   1.405082
    20  H    2.178346   3.431804   3.906375   3.445180   2.170380
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484718   0.000000
     8  H    5.009826   4.341569   0.000000
     9  C    4.706892   2.743848   2.762583   0.000000
    10  C    5.873458   4.001299   2.832687   1.346692   0.000000
    11  H    6.104045   4.567124   2.427617   2.143869   1.099445
    12  H    4.903407   2.671469   3.681716   1.102292   2.116635
    13  H    6.811610   4.742557   3.799582   2.138501   1.097633
    14  C    2.797678   4.731880   4.689973   5.874449   6.733332
    15  H    3.871951   5.624348   4.734072   6.386733   7.097782
    16  C    2.791565   5.151124   5.939072   6.784493   7.754219
    17  H    2.183837   4.666008   6.286402   6.674534   7.748207
    18  H    3.850997   6.242811   6.819366   7.845421   8.779811
    19  C    3.435171   3.906314   2.172340   3.844239   4.468152
    20  H    4.346339   5.004800   2.496622   4.722655   5.156171
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.110399   0.000000
    13  H    1.864834   2.464318   0.000000
    14  C    6.564815   6.418032   7.803881   0.000000
    15  H    6.793256   7.024151   8.175847   1.100538   0.000000
    16  C    7.673722   7.206688   8.805089   1.344279   2.109740
    17  H    7.794876   6.972822   8.756808   2.144592   3.106552
    18  H    8.643696   8.285470   9.841414   2.130010   2.445644
    19  C    4.209058   4.595349   5.535968   2.518070   2.656555
    20  H    4.729925   5.522845   6.199956   2.708663   2.378069
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096071   0.000000
    18  H    1.096296   1.860263   0.000000
    19  C    3.786805   4.240218   4.647152   0.000000
    20  H    4.052860   4.735913   4.714671   1.098696   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.84D-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        1.410308    0.240141   -0.010753
      2          6           0        0.891214   -1.082561    0.032392
      3          6           0       -0.491546   -1.316746   -0.015474
      4          6           0       -1.414532   -0.237906   -0.070482
      5          6           0       -0.899347    1.079627   -0.155722
      6          1           0        1.579363   -1.935703    0.098214
      7          1           0       -0.868779   -2.348606   -0.001447
      8          1           0       -1.594604    1.924451   -0.253217
      9          6           0       -2.898187   -0.509902   -0.172827
     10          6           0       -3.844733    0.305502    0.329912
     11          1           0       -3.593361    1.199506    0.918426
     12          1           0       -3.197209   -1.338669   -0.835230
     13          1           0       -4.913694    0.122032    0.161209
     14          6           0        2.877816    0.541491    0.030915
     15          1           0        3.123094    1.613479   -0.012258
     16          6           0        3.878468   -0.352433    0.112657
     17          1           0        3.703837   -1.433546    0.158156
     18          1           0        4.926491   -0.031665    0.137524
     19          6           0        0.485474    1.313713   -0.114157
     20          1           0        0.865254    2.343163   -0.170146
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5604188           0.6853938           0.6016187
 Leave Link  202 at Wed Apr  4 10:38:59 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.8001422309 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=      5 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 Wed Apr  4 10:38:59 2018, MaxMem=    52428800 cpu:               0.5 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:38:59 2018, MaxMem=    52428800 cpu:               1.2 elap:               0.4
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:39:00 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999687    0.024499    0.000853   -0.005011 Ang=   2.87 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:39:00 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.224116850899    
 DIIS: error= 2.27D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.224116850899     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
 Gap=     0.506 Goal=   None    Shift=    0.000
 GapD=    0.506 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=7.68D-03 MaxDP=1.27D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.302904430097     Delta-E=       -0.078787579199 Rises=F Damp=F
 DIIS: error= 2.25D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.302904430097     IErMin= 2 ErrMin= 2.25D-03
 ErrMax= 2.25D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 2.48D-02
 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.25D-02
 Coeff-Com: -0.982D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.959D-01 0.110D+01
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=8.63D-04 MaxDP=1.37D-02 DE=-7.88D-02 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.304017920305     Delta-E=       -0.001113490208 Rises=F Damp=F
 DIIS: error= 3.28D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.304017920305     IErMin= 3 ErrMin= 3.28D-04
 ErrMax= 3.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 3.24D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03
 Coeff-Com: -0.178D-01 0.156D+00 0.862D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.178D-01 0.156D+00 0.862D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.55D-04 MaxDP=2.72D-03 DE=-1.11D-03 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.304022674417     Delta-E=       -0.000004754112 Rises=F Damp=F
 DIIS: error= 4.29D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.304022674417     IErMin= 3 ErrMin= 3.28D-04
 ErrMax= 4.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.05D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.29D-03
 Coeff-Com: -0.542D-02 0.360D-01 0.502D+00 0.467D+00
 Coeff-En:   0.000D+00 0.000D+00 0.421D+00 0.579D+00
 Coeff:     -0.539D-02 0.358D-01 0.502D+00 0.468D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=8.43D-05 MaxDP=1.56D-03 DE=-4.75D-06 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.304037033547     Delta-E=       -0.000014359129 Rises=F Damp=F
 DIIS: error= 6.79D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.304037033547     IErMin= 5 ErrMin= 6.79D-05
 ErrMax= 6.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 1.01D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-03-0.582D-02 0.804D-01 0.166D+00 0.759D+00
 Coeff:      0.175D-03-0.582D-02 0.804D-01 0.166D+00 0.759D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.82D-05 MaxDP=2.98D-04 DE=-1.44D-05 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.304037360988     Delta-E=       -0.000000327442 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.304037360988     IErMin= 6 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 3.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.783D-03-0.790D-02-0.159D-01 0.398D-01 0.443D+00 0.540D+00
 Coeff:      0.783D-03-0.790D-02-0.159D-01 0.398D-01 0.443D+00 0.540D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=7.96D-06 MaxDP=2.05D-04 DE=-3.27D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.304037488810     Delta-E=       -0.000000127822 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.304037488810     IErMin= 7 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 1.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-03-0.393D-02-0.139D-01 0.102D-01 0.187D+00 0.302D+00
 Coeff-Com:  0.518D+00
 Coeff:      0.416D-03-0.393D-02-0.139D-01 0.102D-01 0.187D+00 0.302D+00
 Coeff:      0.518D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=6.41D-05 DE=-1.28D-07 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.304037499250     Delta-E=       -0.000000010441 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.304037499250     IErMin= 8 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 7.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-03-0.150D-02-0.595D-02 0.261D-02 0.661D-01 0.119D+00
 Coeff-Com:  0.261D+00 0.559D+00
 Coeff:      0.162D-03-0.150D-02-0.595D-02 0.261D-02 0.661D-01 0.119D+00
 Coeff:      0.261D+00 0.559D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=5.46D-07 MaxDP=1.15D-05 DE=-1.04D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.304037499751     Delta-E=       -0.000000000500 Rises=F Damp=F
 DIIS: error= 5.87D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.304037499751     IErMin= 9 ErrMin= 5.87D-07
 ErrMax= 5.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 4.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-04-0.347D-03-0.147D-02 0.210D-03 0.134D-01 0.283D-01
 Coeff-Com:  0.775D-01 0.287D+00 0.595D+00
 Coeff:      0.384D-04-0.347D-03-0.147D-02 0.210D-03 0.134D-01 0.283D-01
 Coeff:      0.775D-01 0.287D+00 0.595D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=2.58D-06 DE=-5.00D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.304037499800     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -382.304037499800     IErMin=10 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 4.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.526D-05-0.457D-04-0.198D-03-0.748D-04 0.119D-02 0.389D-02
 Coeff-Com:  0.135D-01 0.770D-01 0.235D+00 0.670D+00
 Coeff:      0.526D-05-0.457D-04-0.198D-03-0.748D-04 0.119D-02 0.389D-02
 Coeff:      0.135D-01 0.770D-01 0.235D+00 0.670D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=4.14D-08 MaxDP=6.51D-07 DE=-4.88D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.304037499805     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 8.72D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -382.304037499805     IErMin=11 ErrMin= 8.72D-08
 ErrMax= 8.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-13 BMatP= 1.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.601D-06 0.615D-05 0.337D-04-0.543D-04-0.558D-03-0.435D-03
 Coeff-Com:  0.457D-04 0.147D-01 0.710D-01 0.366D+00 0.549D+00
 Coeff:     -0.601D-06 0.615D-05 0.337D-04-0.543D-04-0.558D-03-0.435D-03
 Coeff:      0.457D-04 0.147D-01 0.710D-01 0.366D+00 0.549D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=3.23D-07 DE=-5.12D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.304037499802     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.59D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -382.304037499805     IErMin=12 ErrMin= 2.59D-08
 ErrMax= 2.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-14 BMatP= 3.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.851D-06 0.787D-05 0.365D-04-0.182D-04-0.391D-03-0.639D-03
 Coeff-Com: -0.167D-02-0.263D-02 0.387D-02 0.809D-01 0.262D+00 0.659D+00
 Coeff:     -0.851D-06 0.787D-05 0.365D-04-0.182D-04-0.391D-03-0.639D-03
 Coeff:     -0.167D-02-0.263D-02 0.387D-02 0.809D-01 0.262D+00 0.659D+00
 Gap=     0.201 Goal=   None    Shift=    0.000
 RMSDP=4.17D-09 MaxDP=6.19D-08 DE= 2.61D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.304037500     A.U. after   12 cycles
            NFock= 12  Conv=0.42D-08     -V/T= 2.0172
 KE= 3.758390902049D+02 PE=-1.776261791350D+03 EE= 5.723185214144D+02
 Leave Link  502 at Wed Apr  4 10:39:08 2018, MaxMem=    52428800 cpu:              34.1 elap:               8.6
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:39:08 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:39:08 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:39:10 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-2.19015672D-02 1.68746710D-02-4.33942815D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000094334   -0.000476311   -0.000019050
      2        6          -0.000363871    0.000451811   -0.000774848
      3        6          -0.001107923   -0.001189778    0.000987489
      4        6           0.003121369    0.004004918   -0.008962805
      5        6          -0.003296839   -0.001030942    0.004215999
      6        1           0.000428142    0.000158367    0.000055004
      7        1          -0.000465984    0.000055169    0.000545400
      8        1          -0.000261617   -0.000434100    0.000093106
      9        6           0.012831737    0.002169263    0.009090750
     10        6           0.000089577   -0.002525216   -0.002605082
     11        1          -0.001897080    0.000257826   -0.002230031
     12        1          -0.008439050   -0.001884416   -0.000273015
     13        1          -0.000678770   -0.000815050   -0.000106838
     14        6          -0.000046267    0.000053240   -0.000084244
     15        1          -0.000038159   -0.000016522   -0.000055530
     16        6           0.000031955    0.000200253    0.000124336
     17        1           0.000013491    0.000018498    0.000071566
     18        1           0.000016554    0.000068267    0.000008788
     19        6          -0.000040804    0.000877167    0.000092873
     20        1           0.000197874    0.000057557   -0.000173869
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012831737 RMS     0.002864534
 Leave Link  716 at Wed Apr  4 10:39:10 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005753242 RMS     0.001384757
 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 = .13512D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00236   0.01124   0.01701   0.01883   0.01956
     Eigenvalues ---    0.01998   0.02108   0.02131   0.02275   0.02441
     Eigenvalues ---    0.02680   0.02763   0.02990   0.03746   0.04151
     Eigenvalues ---    0.04377   0.12769   0.14540   0.15017   0.15483
     Eigenvalues ---    0.15866   0.16001   0.16017   0.16036   0.16066
     Eigenvalues ---    0.16238   0.17229   0.18858   0.21921   0.22460
     Eigenvalues ---    0.23075   0.24049   0.24720   0.32372   0.33536
     Eigenvalues ---    0.33664   0.33889   0.33934   0.34045   0.34103
     Eigenvalues ---    0.34118   0.34443   0.34457   0.34829   0.35149
     Eigenvalues ---    0.36385   0.40367   0.40820   0.46393   0.46921
     Eigenvalues ---    0.48686   0.57416   0.704201000.000001000.00000
     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=-4.90273769D-03 EMin= 2.36076625D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.05647715 RMS(Int)=  0.01209811
 Iteration  2 RMS(Cart)=  0.01751832 RMS(Int)=  0.00136175
 Iteration  3 RMS(Cart)=  0.00039163 RMS(Int)=  0.00129951
 Iteration  4 RMS(Cart)=  0.00000064 RMS(Int)=  0.00129951
 Iteration  1 RMS(Cart)=  0.00005548 RMS(Int)=  0.00002715
 Iteration  2 RMS(Cart)=  0.00003051 RMS(Int)=  0.00003032
 Iteration  3 RMS(Cart)=  0.00001678 RMS(Int)=  0.00003428
 Iteration  4 RMS(Cart)=  0.00000923 RMS(Int)=  0.00003691
 Iteration  5 RMS(Cart)=  0.00000507 RMS(Int)=  0.00003847
 Iteration  6 RMS(Cart)=  0.00000279 RMS(Int)=  0.00003936
 Iteration  7 RMS(Cart)=  0.00000153 RMS(Int)=  0.00003985
 Iteration  8 RMS(Cart)=  0.00000084 RMS(Int)=  0.00004013
 ITry= 1 IFail=0 DXMaxC= 4.69D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68638   0.00017   0.00000   0.00039   0.00019   2.68657
    R2        2.83215  -0.00031   0.00000  -0.00206  -0.00206   2.83009
    R3        2.68485   0.00027   0.00000   0.00117   0.00098   2.68583
    R4        2.65179  -0.00067   0.00000  -0.00271  -0.00272   2.64908
    R5        2.07503  -0.00032   0.00000  -0.00057  -0.00057   2.07446
    R6        2.68502   0.00030   0.00000   0.00273   0.00293   2.68795
    R7        2.07632  -0.00015   0.00000  -0.00080  -0.00080   2.07552
    R8        2.67820   0.00124   0.00000   0.00278   0.00299   2.68118
    R9        2.85698  -0.00355   0.00000  -0.01991  -0.01991   2.83707
   R10        2.07579  -0.00034   0.00000  -0.00090  -0.00090   2.07488
   R11        2.65522  -0.00079   0.00000  -0.00273  -0.00273   2.65249
   R12        2.54488  -0.00567   0.00000  -0.00759  -0.00759   2.53729
   R13        2.08303  -0.00102   0.00000  -0.00264  -0.00264   2.08039
   R14        2.07765  -0.00223   0.00000  -0.00605  -0.00605   2.07161
   R15        2.07423  -0.00077   0.00000  -0.00282  -0.00282   2.07141
   R16        2.07972  -0.00006   0.00000  -0.00005  -0.00005   2.07966
   R17        2.54032  -0.00035   0.00000  -0.00043  -0.00043   2.53989
   R18        2.07127  -0.00006   0.00000  -0.00003  -0.00003   2.07125
   R19        2.07170  -0.00006   0.00000  -0.00020  -0.00020   2.07150
   R20        2.07624  -0.00004   0.00000  -0.00009  -0.00009   2.07615
    A1        2.14575   0.00002   0.00000  -0.00043  -0.00028   2.14547
    A2        2.05736   0.00011   0.00000   0.00043   0.00013   2.05749
    A3        2.07999  -0.00013   0.00000   0.00006   0.00020   2.08020
    A4        2.11071  -0.00013   0.00000  -0.00045  -0.00055   2.11016
    A5        2.08966  -0.00000   0.00000  -0.00094  -0.00090   2.08877
    A6        2.08279   0.00013   0.00000   0.00141   0.00146   2.08425
    A7        2.11147   0.00038   0.00000   0.00198   0.00228   2.11375
    A8        2.08818  -0.00006   0.00000   0.00083   0.00067   2.08884
    A9        2.08350  -0.00032   0.00000  -0.00275  -0.00291   2.08059
   A10        2.06243  -0.00034   0.00000   0.00003  -0.00158   2.06084
   A11        2.09844  -0.00028   0.00000  -0.00070  -0.00311   2.09534
   A12        2.11755   0.00083   0.00000   0.01176   0.00934   2.12688
   A13        2.08317   0.00033   0.00000   0.00097   0.00078   2.08395
   A14        2.10757  -0.00009   0.00000  -0.00001   0.00031   2.10789
   A15        2.09244  -0.00024   0.00000  -0.00094  -0.00113   2.09131
   A16        2.15983   0.00322   0.00000   0.02655   0.01985   2.17968
   A17        2.02880  -0.00255   0.00000  -0.00459  -0.01128   2.01752
   A18        2.08163   0.00018   0.00000   0.01035   0.00361   2.08525
   A19        2.13114  -0.00019   0.00000   0.00046   0.00040   2.13154
   A20        2.12460  -0.00016   0.00000  -0.00352  -0.00358   2.12102
   A21        2.02734   0.00038   0.00000   0.00334   0.00328   2.03062
   A22        1.99654   0.00007   0.00000   0.00037   0.00037   1.99691
   A23        2.21038  -0.00008   0.00000  -0.00041  -0.00041   2.20997
   A24        2.07627   0.00001   0.00000   0.00004   0.00004   2.07630
   A25        2.14104  -0.00001   0.00000  -0.00006  -0.00006   2.14098
   A26        2.11579  -0.00003   0.00000  -0.00027  -0.00027   2.11552
   A27        2.02636   0.00004   0.00000   0.00032   0.00032   2.02668
   A28        2.11510   0.00015   0.00000   0.00120   0.00113   2.11623
   A29        2.07911  -0.00003   0.00000  -0.00069  -0.00065   2.07846
   A30        2.08894  -0.00012   0.00000  -0.00052  -0.00048   2.08846
    D1       -3.13642  -0.00005   0.00000   0.00344   0.00348  -3.13294
    D2       -0.00110   0.00006   0.00000   0.00719   0.00715   0.00605
    D3       -0.00835   0.00018   0.00000   0.00831   0.00836   0.00001
    D4        3.12698   0.00029   0.00000   0.01205   0.01202   3.13900
    D5        3.14009   0.00008   0.00000   0.00203   0.00203  -3.14107
    D6       -0.00093   0.00005   0.00000   0.00051   0.00051  -0.00041
    D7        0.01218  -0.00015   0.00000  -0.00290  -0.00290   0.00927
    D8       -3.12883  -0.00018   0.00000  -0.00442  -0.00442  -3.13326
    D9        0.01368  -0.00023   0.00000  -0.01113  -0.01109   0.00258
   D10       -3.11958  -0.00026   0.00000  -0.01042  -0.01047  -3.13006
   D11       -3.14091  -0.00001   0.00000  -0.00645  -0.00641   3.13587
   D12        0.00902  -0.00003   0.00000  -0.00575  -0.00579   0.00323
   D13       -0.03119   0.00062   0.00000   0.02685   0.02679  -0.00440
   D14        3.11983   0.00052   0.00000   0.01942   0.01926   3.13909
   D15        3.11665   0.00052   0.00000   0.02313   0.02314   3.13979
   D16       -0.01551   0.00042   0.00000   0.01570   0.01561   0.00010
   D17        0.06410  -0.00138   0.00000  -0.05806  -0.05803   0.00607
   D18        3.10229   0.00087   0.00000   0.06238   0.06194  -3.11896
   D19       -3.08690  -0.00128   0.00000  -0.05063  -0.05052  -3.13741
   D20       -0.04871   0.00097   0.00000   0.06982   0.06945   0.02074
   D21        3.08514   0.00108   0.00000   0.04276   0.04283   3.12798
   D22       -0.05867   0.00134   0.00000   0.05520   0.05520  -0.00347
   D23        0.04815  -0.00113   0.00000  -0.07829  -0.07864  -0.03049
   D24       -3.09566  -0.00086   0.00000  -0.06585  -0.06627   3.12125
   D25        2.61799  -0.00214   0.00000   0.00000   0.00000   2.61800
   D26       -0.69737   0.00350   0.00000   0.21616   0.21542  -0.48195
   D27       -0.63033   0.00012   0.00000   0.12358   0.12394  -0.50639
   D28        2.33749   0.00575   0.00000   0.33974   0.33936   2.67685
   D29        0.02049  -0.00054   0.00000  -0.02122  -0.02132  -0.00082
   D30       -3.12948  -0.00051   0.00000  -0.02194  -0.02194   3.13176
   D31       -3.12333  -0.00028   0.00000  -0.00871  -0.00890  -3.13223
   D32        0.00988  -0.00025   0.00000  -0.00943  -0.00952   0.00036
   D33       -0.07838   0.00111   0.00000   0.08708   0.08751   0.00913
   D34        3.04662   0.00338   0.00000   0.10855   0.10898  -3.12758
   D35       -3.04125  -0.00445   0.00000  -0.13392  -0.13435   3.10758
   D36        0.08375  -0.00217   0.00000  -0.11245  -0.11288  -0.02913
   D37        0.00026  -0.00001   0.00000   0.00296   0.00296   0.00323
   D38       -3.14135   0.00001   0.00000   0.00362   0.00362  -3.13772
   D39       -3.14073  -0.00004   0.00000   0.00138   0.00138  -3.13935
   D40        0.00085  -0.00002   0.00000   0.00204   0.00204   0.00289
         Item               Value     Threshold  Converged?
 Maximum Force            0.005983     0.000450     NO 
 RMS     Force            0.001351     0.000300     NO 
 Maximum Displacement     0.469202     0.001800     NO 
 RMS     Displacement     0.071750     0.001200     NO 
 Predicted change in Energy=-3.110600D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:39:10 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.210087   -1.403447    0.155971
      2          6           0       -0.539446   -0.887693   -0.936432
      3          6           0       -0.668742    0.494367   -1.132186
      4          6           0       -0.059883    1.422701   -0.242964
      5          6           0        0.690454    0.910072    0.846651
      6          1           0       -1.022410   -1.579297   -1.638925
      7          1           0       -1.250566    0.870900   -1.984245
      8          1           0        1.180445    1.607206    1.539092
      9          6           0       -0.237870    2.897784   -0.458347
     10          6           0       -0.242142    3.821191    0.516377
     11          1           0       -0.103494    3.556254    1.571052
     12          1           0       -0.413324    3.208614   -1.499775
     13          1           0       -0.389878    4.885029    0.297406
     14          6           0        0.386672   -2.870170    0.401745
     15          1           0        0.992790   -3.113224    1.287560
     16          6           0       -0.114351   -3.873324   -0.339287
     17          1           0       -0.723628   -3.700844   -1.233922
     18          1           0        0.068406   -4.921243   -0.074521
     19          6           0        0.821940   -0.473941    1.040103
     20          1           0        1.414940   -0.850934    1.884649
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421670   0.000000
     3  C    2.456296   1.401830   0.000000
     4  C    2.866905   2.459431   1.422403   0.000000
     5  C    2.461739   2.814960   2.436394   1.418821   0.000000
     6  H    2.184405   1.097755   2.163781   3.447776   3.912665
     7  H    3.447707   2.167084   1.098317   2.180429   3.432646
     8  H    3.452340   3.912898   3.434186   2.179032   1.097981
     9  C    4.367911   3.827448   2.533007   1.501313   2.552607
    10  C    5.256543   4.936865   3.737313   2.522414   3.074643
    11  H    5.167149   5.121153   4.123367   2.800823   2.856115
    12  H    4.939761   4.136785   2.750908   2.212234   3.465160
    13  H    6.318615   5.905003   4.625950   3.519747   4.155608
    14  C    1.497620   2.564884   3.845381   4.363921   3.818436
    15  H    2.194642   3.499553   4.650868   4.901555   4.058660
    16  C    2.539849   3.074293   4.473563   5.297181   4.993499
    17  H    2.842827   2.834827   4.196804   5.260539   5.252520
    18  H    3.528185   4.169160   5.566945   6.347477   5.936307
    19  C    1.421279   2.435416   2.806883   2.453797   1.403639
    20  H    2.178364   3.432124   3.905491   3.445469   2.168747
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484908   0.000000
     8  H    5.010606   4.343485   0.000000
     9  C    4.696118   2.731699   2.768930   0.000000
    10  C    5.866806   3.996779   2.823372   1.342678   0.000000
    11  H    6.125541   4.600765   2.334161   2.137780   1.096246
    12  H    4.828503   2.529939   3.786729   1.100895   2.114100
    13  H    6.777684   4.696802   3.840810   2.131528   1.096142
    14  C    2.795747   4.729599   4.687274   5.865076   6.721820
    15  H    3.870178   5.622330   4.730850   6.379258   7.085612
    16  C    2.788582   5.148256   5.936415   6.773281   7.743000
    17  H    2.180427   4.662778   6.284147   6.661785   7.737984
    18  H    3.847836   6.239844   6.816233   7.834432   8.767882
    19  C    3.435204   3.905196   2.169952   3.838890   4.455863
    20  H    4.345890   5.003796   2.493361   4.719566   5.142649
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105934   0.000000
    13  H    1.862749   2.457800   0.000000
    14  C    6.550303   6.419298   7.794680   0.000000
    15  H    6.764920   7.050675   8.177055   1.100509   0.000000
    16  C    7.671255   7.182615   8.785787   1.344050   2.109536
    17  H    7.804994   6.921530   8.727748   2.144340   3.106326
    18  H    8.637443   8.267889   9.824018   2.129559   2.445135
    19  C    4.169030   4.640912   5.544246   2.517712   2.656358
    20  H    4.671969   5.592567   6.219163   2.708072   2.377537
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096057   0.000000
    18  H    1.096191   1.860350   0.000000
    19  C    3.786180   4.239443   4.646364   0.000000
    20  H    4.052094   4.735077   4.713695   1.098650   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.34D-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        1.408597    0.240316   -0.009422
      2          6           0        0.888010   -1.082159    0.025154
      3          6           0       -0.493296   -1.313912   -0.033271
      4          6           0       -1.416267   -0.235384   -0.123449
      5          6           0       -0.898704    1.085155   -0.160325
      6          1           0        1.575343   -1.935157    0.096102
      7          1           0       -0.873513   -2.343994   -0.007471
      8          1           0       -1.591043    1.933346   -0.242798
      9          6           0       -2.892027   -0.509349   -0.155307
     10          6           0       -3.837057    0.317688    0.319785
     11          1           0       -3.591061    1.285761    0.771534
     12          1           0       -3.185672   -1.485537   -0.570999
     13          1           0       -4.900707    0.055844    0.279633
     14          6           0        2.875248    0.539356    0.039281
     15          1           0        3.122345    1.611201    0.004459
     16          6           0        3.873941   -0.356526    0.119775
     17          1           0        3.697414   -1.437670    0.155922
     18          1           0        4.922062   -0.037265    0.153670
     19          6           0        0.484694    1.316107   -0.104881
     20          1           0        0.866000    2.345718   -0.144102
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5494236           0.6879291           0.6025443
 Leave Link  202 at Wed Apr  4 10:39:10 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.2061934690 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=      5 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 Wed Apr  4 10:39:10 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:39:11 2018, MaxMem=    52428800 cpu:               1.3 elap:               0.4
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:39:11 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999997    0.002434    0.000001    0.000109 Ang=   0.28 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.204333199275    
 Leave Link  401 at Wed Apr  4 10:39:11 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.294700354490    
 DIIS: error= 7.43D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.294700354490     IErMin= 1 ErrMin= 7.43D-03
 ErrMax= 7.43D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-03 BMatP= 2.92D-03
 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.43D-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=2.98D-03 MaxDP=5.35D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306624875233     Delta-E=       -0.011924520743 Rises=F Damp=F
 DIIS: error= 1.13D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306624875233     IErMin= 2 ErrMin= 1.13D-03
 ErrMax= 1.13D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-05 BMatP= 2.92D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-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=4.65D-04 MaxDP=8.43D-03 DE=-1.19D-02 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306849113093     Delta-E=       -0.000224237860 Rises=F Damp=F
 DIIS: error= 3.81D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306849113093     IErMin= 3 ErrMin= 3.81D-04
 ErrMax= 3.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-06 BMatP= 5.35D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03
 Coeff-Com: -0.605D-01 0.479D+00 0.582D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.603D-01 0.477D+00 0.583D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=8.76D-05 MaxDP=2.61D-03 DE=-2.24D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306854630789     Delta-E=       -0.000005517696 Rises=F Damp=F
 DIIS: error= 2.77D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306854630789     IErMin= 4 ErrMin= 2.77D-04
 ErrMax= 2.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 6.85D-06
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03
 Coeff-Com: -0.120D-01 0.842D-01 0.391D+00 0.537D+00
 Coeff-En:   0.000D+00 0.000D+00 0.314D+00 0.686D+00
 Coeff:     -0.120D-01 0.839D-01 0.391D+00 0.537D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.77D-05 MaxDP=1.05D-03 DE=-5.52D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.306858331342     Delta-E=       -0.000003700553 Rises=F Damp=F
 DIIS: error= 3.07D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306858331342     IErMin= 5 ErrMin= 3.07D-05
 ErrMax= 3.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-08 BMatP= 2.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-04-0.468D-02 0.113D+00 0.217D+00 0.675D+00
 Coeff:     -0.182D-04-0.468D-02 0.113D+00 0.217D+00 0.675D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=8.30D-06 MaxDP=1.17D-04 DE=-3.70D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.306863447068     Delta-E=       -0.000005115726 Rises=F Damp=F
 DIIS: error= 1.97D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306863447068     IErMin= 1 ErrMin= 1.97D-05
 ErrMax= 1.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.01D-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=8.30D-06 MaxDP=1.17D-04 DE=-5.12D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306863420397     Delta-E=        0.000000026672 Rises=F Damp=F
 DIIS: error= 3.40D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306863447068     IErMin= 1 ErrMin= 1.97D-05
 ErrMax= 3.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 1.01D-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=     0.196 Goal=   None    Shift=    0.000
 RMSDP=4.00D-06 MaxDP=7.19D-05 DE= 2.67D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306863461870     Delta-E=       -0.000000041474 Rises=F Damp=F
 DIIS: error= 2.27D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306863461870     IErMin= 3 ErrMin= 2.27D-06
 ErrMax= 2.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 1.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D+00 0.194D+00 0.488D+00
 Coeff:      0.317D+00 0.194D+00 0.488D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=4.08D-07 MaxDP=8.50D-06 DE=-4.15D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306863462166     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 8.64D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306863462166     IErMin= 4 ErrMin= 8.64D-07
 ErrMax= 8.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 2.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.792D-01 0.507D-01 0.257D+00 0.613D+00
 Coeff:      0.792D-01 0.507D-01 0.257D+00 0.613D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=2.89D-06 DE=-2.96D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306863462194     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 2.18D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306863462194     IErMin= 5 ErrMin= 2.18D-07
 ErrMax= 2.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 2.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-02 0.893D-03 0.701D-01 0.312D+00 0.618D+00
 Coeff:     -0.105D-02 0.893D-03 0.701D-01 0.312D+00 0.618D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=4.20D-08 MaxDP=7.17D-07 DE=-2.75D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.306863462198     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 5.20D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306863462198     IErMin= 6 ErrMin= 5.20D-08
 ErrMax= 5.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-13 BMatP= 2.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.644D-02-0.312D-02 0.159D-01 0.113D+00 0.317D+00 0.564D+00
 Coeff:     -0.644D-02-0.312D-02 0.159D-01 0.113D+00 0.317D+00 0.564D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=2.34D-07 DE=-4.21D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.306863462196     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.30D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -382.306863462198     IErMin= 7 ErrMin= 1.30D-08
 ErrMax= 1.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-14 BMatP= 2.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-02-0.127D-02 0.424D-03 0.191D-01 0.723D-01 0.223D+00
 Coeff-Com:  0.689D+00
 Coeff:     -0.249D-02-0.127D-02 0.424D-03 0.191D-01 0.723D-01 0.223D+00
 Coeff:      0.689D+00
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=3.47D-09 MaxDP=5.59D-08 DE= 1.48D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306863462     A.U. after   12 cycles
            NFock= 12  Conv=0.35D-08     -V/T= 2.0172
 KE= 3.758531953648D+02 PE=-1.777053188423D+03 EE= 5.726869361267D+02
 Leave Link  502 at Wed Apr  4 10:39:18 2018, MaxMem=    52428800 cpu:              25.4 elap:               6.4
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:39:18 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:39:18 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:39:20 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.95010430D-02-2.02855654D-03 2.64891207D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000262631   -0.000074665   -0.000397072
      2        6          -0.000006152   -0.000308255   -0.000020370
      3        6           0.001764552    0.000879316   -0.000567853
      4        6          -0.001101866   -0.000224856   -0.000125617
      5        6          -0.000664008   -0.000605212    0.000706210
      6        1          -0.000067678    0.000166295    0.000079286
      7        1          -0.000101147    0.000133900   -0.000174130
      8        1           0.000141560   -0.000286800    0.000096764
      9        6          -0.000871371   -0.000338388   -0.000040859
     10        6           0.001303021    0.000625634   -0.000268004
     11        1           0.000254080    0.000169791    0.000100349
     12        1          -0.000939389   -0.000474390    0.000161945
     13        1          -0.000089650    0.000208265    0.000028385
     14        6          -0.000054341   -0.000053182    0.000346824
     15        1          -0.000086977   -0.000028127   -0.000009094
     16        6          -0.000084794   -0.000124875   -0.000074108
     17        1          -0.000042731   -0.000020942    0.000109699
     18        1           0.000110072   -0.000022115   -0.000085692
     19        6           0.000406583    0.000407307    0.000038924
     20        1          -0.000132397   -0.000028703    0.000094415
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001764552 RMS     0.000451202
 Leave Link  716 at Wed Apr  4 10:39:20 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.001766184 RMS     0.000432837
 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 = .33403D-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=-3.11D-03 R= 9.08D-01
 TightC=F SS=  1.41D+00  RLast= 5.12D-01 DXNew= 3.1675D+00 1.5360D+00
 Trust test= 9.08D-01 RLast= 5.12D-01 DXMaxT set to 1.88D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00236   0.01298   0.01706   0.01889   0.01956
     Eigenvalues ---    0.02029   0.02107   0.02134   0.02271   0.02396
     Eigenvalues ---    0.02679   0.02768   0.02983   0.03771   0.04152
     Eigenvalues ---    0.04391   0.12859   0.14457   0.15027   0.15498
     Eigenvalues ---    0.15866   0.16002   0.16017   0.16036   0.16071
     Eigenvalues ---    0.16241   0.17340   0.18656   0.21930   0.22494
     Eigenvalues ---    0.23089   0.24068   0.24730   0.32400   0.33541
     Eigenvalues ---    0.33663   0.33889   0.33933   0.34046   0.34103
     Eigenvalues ---    0.34115   0.34437   0.34477   0.34813   0.35157
     Eigenvalues ---    0.36331   0.40385   0.40833   0.46341   0.46937
     Eigenvalues ---    0.48689   0.57419   0.704551000.000001000.00000
     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=-6.79854143D-05 EMin= 2.36114259D-03
 Quartic linear search produced a step of  0.15520.
 Iteration  1 RMS(Cart)=  0.01830116 RMS(Int)=  0.00039621
 Iteration  2 RMS(Cart)=  0.00034648 RMS(Int)=  0.00023999
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00023999
 Iteration  1 RMS(Cart)=  0.00001491 RMS(Int)=  0.00000730
 Iteration  2 RMS(Cart)=  0.00000820 RMS(Int)=  0.00000815
 Iteration  3 RMS(Cart)=  0.00000451 RMS(Int)=  0.00000922
 Iteration  4 RMS(Cart)=  0.00000248 RMS(Int)=  0.00000993
 Iteration  5 RMS(Cart)=  0.00000137 RMS(Int)=  0.00001035
 Iteration  6 RMS(Cart)=  0.00000075 RMS(Int)=  0.00001059
 ITry= 1 IFail=0 DXMaxC= 9.28D-02 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68657   0.00014   0.00003  -0.00013  -0.00014   2.68643
    R2        2.83009   0.00027  -0.00032   0.00083   0.00051   2.83060
    R3        2.68583   0.00017   0.00015   0.00056   0.00068   2.68651
    R4        2.64908   0.00034  -0.00042   0.00113   0.00071   2.64979
    R5        2.07446  -0.00013  -0.00009  -0.00006  -0.00015   2.07430
    R6        2.68795  -0.00076   0.00045  -0.00194  -0.00145   2.68650
    R7        2.07552   0.00023  -0.00012   0.00095   0.00082   2.07634
    R8        2.68118   0.00072   0.00046   0.00067   0.00118   2.68236
    R9        2.83707   0.00023  -0.00309   0.00212  -0.00097   2.83610
   R10        2.07488  -0.00006  -0.00014   0.00008  -0.00006   2.07483
   R11        2.65249  -0.00021  -0.00042  -0.00047  -0.00089   2.65160
   R12        2.53729   0.00058  -0.00118   0.00211   0.00093   2.53823
   R13        2.08039  -0.00014  -0.00041   0.00017  -0.00024   2.08016
   R14        2.07161   0.00009  -0.00094   0.00187   0.00093   2.07253
   R15        2.07141   0.00021  -0.00044   0.00084   0.00040   2.07181
   R16        2.07966  -0.00005  -0.00001  -0.00009  -0.00009   2.07957
   R17        2.53989   0.00016  -0.00007   0.00031   0.00024   2.54013
   R18        2.07125  -0.00007  -0.00000  -0.00009  -0.00009   2.07115
   R19        2.07150   0.00002  -0.00003   0.00009   0.00006   2.07156
   R20        2.07615   0.00001  -0.00001   0.00009   0.00008   2.07622
    A1        2.14547   0.00026  -0.00004   0.00116   0.00113   2.14660
    A2        2.05749  -0.00016   0.00002  -0.00074  -0.00078   2.05670
    A3        2.08020  -0.00010   0.00003  -0.00035  -0.00031   2.07988
    A4        2.11016   0.00006  -0.00009   0.00001  -0.00008   2.11008
    A5        2.08877   0.00008  -0.00014   0.00103   0.00089   2.08966
    A6        2.08425  -0.00015   0.00023  -0.00103  -0.00080   2.08345
    A7        2.11375   0.00013   0.00035   0.00054   0.00096   2.11472
    A8        2.08884  -0.00001   0.00010  -0.00025  -0.00018   2.08867
    A9        2.08059  -0.00012  -0.00045  -0.00030  -0.00079   2.07980
   A10        2.06084  -0.00013  -0.00025  -0.00035  -0.00090   2.05995
   A11        2.09534  -0.00098  -0.00048  -0.00566  -0.00660   2.08873
   A12        2.12688   0.00112   0.00145   0.00595   0.00693   2.13381
   A13        2.08395   0.00029   0.00012   0.00224   0.00232   2.08626
   A14        2.10789   0.00010   0.00005   0.00014   0.00026   2.10814
   A15        2.09131  -0.00039  -0.00018  -0.00240  -0.00261   2.08870
   A16        2.17968   0.00142   0.00308   0.00665   0.00851   2.18818
   A17        2.01752  -0.00108  -0.00175  -0.00509  -0.00805   2.00947
   A18        2.08525  -0.00032   0.00056  -0.00171  -0.00239   2.08286
   A19        2.13154   0.00019   0.00006   0.00257   0.00261   2.13414
   A20        2.12102  -0.00003  -0.00056  -0.00075  -0.00133   2.11969
   A21        2.03062  -0.00016   0.00051  -0.00176  -0.00128   2.02934
   A22        1.99691  -0.00000   0.00006   0.00003   0.00008   1.99699
   A23        2.20997   0.00009  -0.00006   0.00018   0.00012   2.21009
   A24        2.07630  -0.00009   0.00001  -0.00021  -0.00020   2.07610
   A25        2.14098   0.00000  -0.00001  -0.00009  -0.00010   2.14088
   A26        2.11552   0.00001  -0.00004   0.00019   0.00015   2.11567
   A27        2.02668  -0.00002   0.00005  -0.00010  -0.00005   2.02663
   A28        2.11623  -0.00000   0.00018   0.00038   0.00054   2.11677
   A29        2.07846  -0.00003  -0.00010  -0.00003  -0.00014   2.07832
   A30        2.08846   0.00003  -0.00008  -0.00028  -0.00036   2.08810
    D1       -3.13294  -0.00010   0.00054  -0.00767  -0.00712  -3.14005
    D2        0.00605  -0.00007   0.00111  -0.00420  -0.00310   0.00294
    D3        0.00001  -0.00002   0.00130   0.00107   0.00239   0.00240
    D4        3.13900   0.00001   0.00187   0.00454   0.00640  -3.13779
    D5       -3.14107   0.00001   0.00032  -0.00137  -0.00105   3.14107
    D6       -0.00041   0.00004   0.00008  -0.00120  -0.00112  -0.00153
    D7        0.00927  -0.00007  -0.00045  -0.01022  -0.01067  -0.00140
    D8       -3.13326  -0.00004  -0.00069  -0.01005  -0.01074   3.13919
    D9        0.00258   0.00007  -0.00172   0.00182   0.00011   0.00269
   D10       -3.13006  -0.00005  -0.00163  -0.00672  -0.00836  -3.13842
   D11        3.13587   0.00016  -0.00100   0.01023   0.00924  -3.13807
   D12        0.00323   0.00003  -0.00090   0.00169   0.00077   0.00400
   D13       -0.00440  -0.00012   0.00416  -0.00333   0.00081  -0.00360
   D14        3.13909  -0.00005   0.00299  -0.00264   0.00029   3.13938
   D15        3.13979  -0.00016   0.00359  -0.00679  -0.00320   3.13660
   D16        0.00010  -0.00008   0.00242  -0.00610  -0.00371  -0.00361
   D17        0.00607   0.00021  -0.00901   0.00263  -0.00636  -0.00029
   D18       -3.11896  -0.00018   0.00961   0.00680   0.01626  -3.10270
   D19       -3.13741   0.00013  -0.00784   0.00194  -0.00586   3.13992
   D20        0.02074  -0.00025   0.01078   0.00611   0.01677   0.03751
   D21        3.12798  -0.00016   0.00665  -0.00155   0.00512   3.13310
   D22       -0.00347  -0.00015   0.00857   0.00026   0.00883   0.00537
   D23       -0.03049   0.00021  -0.01221  -0.00592  -0.01826  -0.04876
   D24        3.12125   0.00022  -0.01029  -0.00411  -0.01455   3.10670
   D25        2.61800   0.00177   0.00000   0.00000  -0.00000   2.61800
   D26       -0.48195   0.00144   0.03343   0.00448   0.03774  -0.44421
   D27       -0.50639   0.00138   0.01924   0.00440   0.02370  -0.48269
   D28        2.67685   0.00105   0.05267   0.00888   0.06145   2.73830
   D29       -0.00082   0.00001  -0.00331  -0.00250  -0.00584  -0.00667
   D30        3.13176   0.00014  -0.00341   0.00609   0.00268   3.13444
   D31       -3.13223   0.00002  -0.00138  -0.00070  -0.00215  -3.13438
   D32        0.00036   0.00014  -0.00148   0.00788   0.00637   0.00673
   D33        0.00913   0.00007   0.01358   0.01635   0.03002   0.03916
   D34       -3.12758  -0.00010   0.01691   0.00226   0.01926  -3.10832
   D35        3.10758   0.00039  -0.02085   0.01165  -0.00929   3.09829
   D36       -0.02913   0.00022  -0.01752  -0.00245  -0.02005  -0.04919
   D37        0.00323  -0.00010   0.00046  -0.00414  -0.00368  -0.00046
   D38       -3.13772  -0.00014   0.00056  -0.00433  -0.00377  -3.14149
   D39       -3.13935  -0.00007   0.00021  -0.00397  -0.00375   3.14009
   D40        0.00289  -0.00011   0.00032  -0.00416  -0.00384  -0.00095
         Item               Value     Threshold  Converged?
 Maximum Force            0.001409     0.000450     NO 
 RMS     Force            0.000334     0.000300     NO 
 Maximum Displacement     0.092751     0.001800     NO 
 RMS     Displacement     0.018320     0.001200     NO 
 Predicted change in Energy=-9.070663D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:39:20 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.219023   -1.404753    0.150982
      2          6           0       -0.525518   -0.884950   -0.942821
      3          6           0       -0.650388    0.498211   -1.136360
      4          6           0       -0.041868    1.423668   -0.245140
      5          6           0        0.698073    0.906725    0.850340
      6          1           0       -1.011545   -1.573097   -1.646468
      7          1           0       -1.228900    0.877971   -1.989801
      8          1           0        1.185067    1.599226    1.549465
      9          6           0       -0.238686    2.896623   -0.455049
     10          6           0       -0.247670    3.825897    0.514736
     11          1           0       -0.071116    3.575229    1.567746
     12          1           0       -0.462406    3.195538   -1.490566
     13          1           0       -0.428130    4.883987    0.291422
     14          6           0        0.384388   -2.872340    0.401020
     15          1           0        0.988912   -3.117566    1.287263
     16          6           0       -0.124706   -3.873951   -0.336824
     17          1           0       -0.735818   -3.699390   -1.229743
     18          1           0        0.052957   -4.922529   -0.071078
     19          6           0        0.827798   -0.477480    1.040147
     20          1           0        1.410534   -0.857019    1.890728
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421598   0.000000
     3  C    2.456500   1.402206   0.000000
     4  C    2.867916   2.459754   1.421633   0.000000
     5  C    2.462015   2.814729   2.435612   1.419443   0.000000
     6  H    2.184825   1.097674   2.163553   3.447404   3.912334
     7  H    3.448226   2.167673   1.098752   2.179604   3.432266
     8  H    3.451504   3.912635   3.434353   2.181008   1.097951
     9  C    4.367907   3.823675   2.527067   1.500799   2.557587
    10  C    5.264011   4.939003   3.736548   2.527938   3.086847
    11  H    5.185713   5.138348   4.137123   2.813650   2.868316
    12  H    4.931704   4.117571   2.726972   2.206233   3.473502
    13  H    6.323510   5.900294   4.617683   3.522912   4.171251
    14  C    1.497891   2.565844   3.846415   4.365192   3.818588
    15  H    2.194901   3.500192   4.651354   4.902404   4.058374
    16  C    2.540284   3.076039   4.475645   5.299060   4.994115
    17  H    2.843146   2.836834   4.199509   5.262768   5.253483
    18  H    3.528688   4.170925   5.569016   6.349291   5.936782
    19  C    1.421639   2.435089   2.806098   2.454108   1.403167
    20  H    2.178630   3.431920   3.904780   3.445713   2.168133
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484523   0.000000
     8  H    5.010261   4.344404   0.000000
     9  C    4.689903   2.722305   2.779997   0.000000
    10  C    5.865445   3.990712   2.842791   1.343173   0.000000
    11  H    6.141729   4.612137   2.341563   2.140159   1.096738
    12  H    4.802681   2.491559   3.808433   1.100771   2.112984
    13  H    6.766811   4.679036   3.869720   2.131366   1.096353
    14  C    2.798011   4.731126   4.685607   5.865323   6.728952
    15  H    3.872207   5.623358   4.728144   6.380683   7.094900
    16  C    2.792057   5.150956   5.935424   6.772566   7.747770
    17  H    2.184218   4.666161   6.284037   6.659931   7.740248
    18  H    3.851456   6.242632   6.814772   7.834005   8.773170
    19  C    3.435325   3.904848   2.167891   3.841558   4.466737
    20  H    4.346376   5.003530   2.490067   4.723603   5.154871
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106532   0.000000
    13  H    1.862608   2.455100   0.000000
    14  C    6.568095   6.412043   7.799539   0.000000
    15  H    6.782022   7.048258   8.186852   1.100460   0.000000
    16  C    7.688989   7.170972   8.785684   1.344179   2.109484
    17  H    7.822267   6.905275   8.722556   2.144356   3.106209
    18  H    8.655231   8.257334   9.824999   2.129789   2.445199
    19  C    4.184597   4.643296   5.557272   2.518025   2.656516
    20  H    4.684488   5.600381   6.236795   2.708085   2.377395
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096008   0.000000
    18  H    1.096221   1.860306   0.000000
    19  C    3.786731   4.240047   4.646898   0.000000
    20  H    4.052262   4.735318   4.713817   1.098690   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        1.410228    0.239285   -0.016639
      2          6           0        0.885744   -1.081637    0.015333
      3          6           0       -0.496559   -1.309183   -0.045033
      4          6           0       -1.416656   -0.229245   -0.135561
      5          6           0       -0.895255    1.090684   -0.162878
      6          1           0        1.569480   -1.937139    0.089562
      7          1           0       -0.879901   -2.338612   -0.020936
      8          1           0       -1.583197    1.942861   -0.240512
      9          6           0       -2.891208   -0.508438   -0.147654
     10          6           0       -3.842025    0.312878    0.327213
     11          1           0       -3.608546    1.300358    0.743392
     12          1           0       -3.175200   -1.505811   -0.516833
     13          1           0       -4.901191    0.030089    0.313516
     14          6           0        2.877219    0.536020    0.043031
     15          1           0        3.126481    1.607301    0.007848
     16          6           0        3.873922   -0.361323    0.133452
     17          1           0        3.695133   -1.441889    0.174006
     18          1           0        4.922501   -0.043926    0.171418
     19          6           0        0.488374    1.317614   -0.108550
     20          1           0        0.871732    2.346839   -0.137749
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5441676           0.6872887           0.6020562
 Leave Link  202 at Wed Apr  4 10:39:20 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.1033561898 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=      5 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 Wed Apr  4 10:39:20 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:39:20 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:39:20 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000241    0.000090    0.000240 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.204369499333    
 Leave Link  401 at Wed Apr  4 10:39:21 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.306304137694    
 DIIS: error= 1.58D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306304137694     IErMin= 1 ErrMin= 1.58D-03
 ErrMax= 1.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.60D-04
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-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=6.78D-04 MaxDP=1.06D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.306933511987     Delta-E=       -0.000629374293 Rises=F Damp=F
 DIIS: error= 2.40D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306933511987     IErMin= 2 ErrMin= 2.40D-04
 ErrMax= 2.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 1.60D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03
 Coeff-Com: -0.135D+00 0.113D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.134D+00 0.113D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.67D-03 DE=-6.29D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.306945130885     Delta-E=       -0.000011618898 Rises=F Damp=F
 DIIS: error= 6.02D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306945130885     IErMin= 3 ErrMin= 6.02D-05
 ErrMax= 6.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 2.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.541D-01 0.437D+00 0.617D+00
 Coeff:     -0.541D-01 0.437D+00 0.617D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=2.85D-04 DE=-1.16D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.306945340835     Delta-E=       -0.000000209951 Rises=F Damp=F
 DIIS: error= 4.62D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306945340835     IErMin= 4 ErrMin= 4.62D-05
 ErrMax= 4.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 2.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.635D-02 0.405D-01 0.397D+00 0.569D+00
 Coeff:     -0.635D-02 0.405D-01 0.397D+00 0.569D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.32D-06 MaxDP=1.50D-04 DE=-2.10D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   5  Pass 1  IDiag  1:
 E= -382.306949438823     Delta-E=       -0.000004097988 Rises=F Damp=F
 DIIS: error= 9.26D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306949438823     IErMin= 1 ErrMin= 9.26D-06
 ErrMax= 9.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 4.76D-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=8.32D-06 MaxDP=1.50D-04 DE=-4.10D-06 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306949427394     Delta-E=        0.000000011429 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.306949438823     IErMin= 1 ErrMin= 9.26D-06
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 4.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.633D+00 0.367D+00
 Coeff:      0.633D+00 0.367D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.53D-06 MaxDP=5.61D-05 DE= 1.14D-08 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306949445040     Delta-E=       -0.000000017646 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306949445040     IErMin= 3 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 4.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D+00 0.181D+00 0.556D+00
 Coeff:      0.263D+00 0.181D+00 0.556D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.39D-07 MaxDP=6.67D-06 DE=-1.76D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306949445277     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 4.30D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306949445277     IErMin= 4 ErrMin= 4.30D-07
 ErrMax= 4.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.776D-01 0.578D-01 0.251D+00 0.614D+00
 Coeff:      0.776D-01 0.578D-01 0.251D+00 0.614D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=8.70D-08 MaxDP=1.98D-06 DE=-2.36D-10 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.306949445289     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306949445289     IErMin= 5 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 1.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-02-0.197D-02 0.305D-01 0.297D+00 0.680D+00
 Coeff:     -0.590D-02-0.197D-02 0.305D-01 0.297D+00 0.680D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=6.82D-07 DE=-1.24D-11 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.306949445292     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 4.59D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306949445292     IErMin= 6 ErrMin= 4.59D-08
 ErrMax= 4.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 1.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.669D-02-0.374D-02 0.560D-02 0.137D+00 0.376D+00 0.491D+00
 Coeff:     -0.669D-02-0.374D-02 0.560D-02 0.137D+00 0.376D+00 0.491D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.69D-09 MaxDP=3.08D-07 DE=-2.50D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306949445     A.U. after   10 cycles
            NFock= 10  Conv=0.97D-08     -V/T= 2.0172
 KE= 3.758504479402D+02 PE=-1.776842312736D+03 EE= 5.725815591609D+02
 Leave Link  502 at Wed Apr  4 10:39:26 2018, MaxMem=    52428800 cpu:              21.5 elap:               5.4
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:39:26 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:39:26 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:39:28 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.65535158D-02-3.22383894D-03 1.17768156D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000339060   -0.000063869    0.000071032
      2        6           0.000034891   -0.000162915   -0.000031476
      3        6           0.001801296    0.000182923   -0.001447524
      4        6          -0.001592466    0.000159674    0.001603132
      5        6           0.000176871   -0.000106700    0.000093779
      6        1           0.000063983    0.000036247   -0.000010337
      7        1           0.000020945   -0.000045984    0.000113879
      8        1          -0.000068090    0.000010743    0.000070293
      9        6          -0.002999185   -0.000477071   -0.000147250
     10        6           0.002635432    0.000283401   -0.000073540
     11        1           0.000033292    0.000019207   -0.000273606
     12        1           0.000067341    0.000041458   -0.000011221
     13        1          -0.000091620    0.000031300    0.000008363
     14        6           0.000064949    0.000006318   -0.000011706
     15        1           0.000043187   -0.000000423   -0.000042705
     16        6          -0.000025430    0.000008476   -0.000006861
     17        1           0.000056974   -0.000001526   -0.000022030
     18        1          -0.000030515    0.000005101    0.000025710
     19        6           0.000114682    0.000101276    0.000158590
     20        1           0.000032525   -0.000027635   -0.000066521
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002999185 RMS     0.000673012
 Leave Link  716 at Wed Apr  4 10:39:28 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.002442444 RMS     0.000387679
 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 = .54862D-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= -8.60D-05 DEPred=-9.07D-05 R= 9.48D-01
 TightC=F SS=  1.41D+00  RLast= 9.86D-02 DXNew= 3.1675D+00 2.9588D-01
 Trust test= 9.48D-01 RLast= 9.86D-02 DXMaxT set to 1.88D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00236   0.01338   0.01718   0.01890   0.01958
     Eigenvalues ---    0.02018   0.02111   0.02132   0.02279   0.02424
     Eigenvalues ---    0.02683   0.02768   0.03034   0.03751   0.04150
     Eigenvalues ---    0.04393   0.12858   0.14476   0.15031   0.15504
     Eigenvalues ---    0.15872   0.16000   0.16017   0.16030   0.16070
     Eigenvalues ---    0.16235   0.17395   0.18591   0.21938   0.22494
     Eigenvalues ---    0.23085   0.24076   0.24715   0.32447   0.33547
     Eigenvalues ---    0.33663   0.33889   0.33933   0.34051   0.34103
     Eigenvalues ---    0.34116   0.34440   0.34491   0.34788   0.35152
     Eigenvalues ---    0.36162   0.40402   0.40835   0.46112   0.47000
     Eigenvalues ---    0.48675   0.57423   0.704691000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-2.89568450D-06.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -8.60D-05 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1096284182D-02 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 1.10D-02 Info=           0 Equed=N FErr=  9.09D-16 BErr=  2.82D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.98910    0.01090
 Iteration  1 RMS(Cart)=  0.00227491 RMS(Int)=  0.00000169
 Iteration  2 RMS(Cart)=  0.00000390 RMS(Int)=  0.00000060
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000060
 Iteration  1 RMS(Cart)=  0.00000058 RMS(Int)=  0.00000029
 ITry= 1 IFail=0 DXMaxC= 8.71D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68643   0.00000   0.00000  -0.00007  -0.00007   2.68636
    R2        2.83060  -0.00002  -0.00001   0.00003   0.00002   2.83062
    R3        2.68651   0.00014  -0.00001   0.00043   0.00042   2.68693
    R4        2.64979   0.00011  -0.00001   0.00029   0.00028   2.65007
    R5        2.07430  -0.00004   0.00000  -0.00015  -0.00015   2.07415
    R6        2.68650   0.00001   0.00002  -0.00009  -0.00007   2.68643
    R7        2.07634  -0.00012  -0.00001  -0.00028  -0.00029   2.07605
    R8        2.68236   0.00024  -0.00001   0.00065   0.00064   2.68300
    R9        2.83610   0.00002   0.00001  -0.00014  -0.00013   2.83597
   R10        2.07483   0.00002   0.00000   0.00010   0.00010   2.07492
   R11        2.65160  -0.00000   0.00001  -0.00015  -0.00014   2.65146
   R12        2.53823  -0.00003  -0.00001  -0.00007  -0.00008   2.53815
   R13        2.08016   0.00001   0.00000   0.00004   0.00004   2.08020
   R14        2.07253  -0.00026  -0.00001  -0.00064  -0.00065   2.07188
   R15        2.07181   0.00004  -0.00000   0.00009   0.00009   2.07190
   R16        2.07957  -0.00001   0.00000  -0.00004  -0.00004   2.07953
   R17        2.54013  -0.00001  -0.00000   0.00001   0.00001   2.54014
   R18        2.07115  -0.00001   0.00000  -0.00006  -0.00005   2.07110
   R19        2.07156  -0.00000  -0.00000  -0.00001  -0.00001   2.07155
   R20        2.07622  -0.00002  -0.00000  -0.00008  -0.00008   2.07614
    A1        2.14660  -0.00001  -0.00001   0.00006   0.00004   2.14664
    A2        2.05670   0.00005   0.00001   0.00012   0.00012   2.05683
    A3        2.07988  -0.00004   0.00000  -0.00017  -0.00017   2.07972
    A4        2.11008   0.00001   0.00000   0.00001   0.00001   2.11008
    A5        2.08966   0.00001  -0.00001   0.00012   0.00011   2.08977
    A6        2.08345  -0.00001   0.00001  -0.00012  -0.00011   2.08333
    A7        2.11472  -0.00002  -0.00001   0.00000  -0.00001   2.11471
    A8        2.08867   0.00000   0.00000  -0.00006  -0.00006   2.08861
    A9        2.07980   0.00002   0.00001   0.00006   0.00007   2.07987
   A10        2.05995   0.00001   0.00001  -0.00004  -0.00003   2.05992
   A11        2.08873   0.00006   0.00007   0.00023   0.00030   2.08903
   A12        2.13381  -0.00004  -0.00008  -0.00021  -0.00029   2.13352
   A13        2.08626   0.00001  -0.00003  -0.00004  -0.00007   2.08619
   A14        2.10814  -0.00001  -0.00000   0.00005   0.00005   2.10819
   A15        2.08870  -0.00000   0.00003   0.00001   0.00004   2.08873
   A16        2.18818   0.00003  -0.00009  -0.00011  -0.00020   2.18799
   A17        2.00947  -0.00000   0.00009   0.00012   0.00021   2.00968
   A18        2.08286   0.00006   0.00003  -0.00007  -0.00004   2.08282
   A19        2.13414  -0.00008  -0.00003  -0.00053  -0.00055   2.13359
   A20        2.11969   0.00005   0.00001   0.00029   0.00030   2.11999
   A21        2.02934   0.00003   0.00001   0.00024   0.00025   2.02960
   A22        1.99699   0.00001  -0.00000   0.00005   0.00004   1.99704
   A23        2.21009  -0.00001  -0.00000  -0.00001  -0.00001   2.21008
   A24        2.07610   0.00000   0.00000  -0.00004  -0.00004   2.07606
   A25        2.14088   0.00000   0.00000   0.00001   0.00001   2.14089
   A26        2.11567  -0.00001  -0.00000  -0.00003  -0.00003   2.11564
   A27        2.02663   0.00000   0.00000   0.00002   0.00002   2.02666
   A28        2.11677  -0.00003  -0.00001  -0.00013  -0.00014   2.11663
   A29        2.07832  -0.00002   0.00000  -0.00024  -0.00023   2.07809
   A30        2.08810   0.00006   0.00000   0.00037   0.00037   2.08847
    D1       -3.14005   0.00006   0.00008   0.00267   0.00274  -3.13731
    D2        0.00294  -0.00002   0.00003   0.00192   0.00196   0.00490
    D3        0.00240  -0.00009  -0.00003  -0.00071  -0.00073   0.00167
    D4       -3.13779  -0.00017  -0.00007  -0.00145  -0.00152  -3.13931
    D5        3.14107  -0.00008   0.00001  -0.00018  -0.00017   3.14090
    D6       -0.00153  -0.00006   0.00001   0.00058   0.00059  -0.00095
    D7       -0.00140   0.00007   0.00012   0.00323   0.00335   0.00195
    D8        3.13919   0.00009   0.00012   0.00399   0.00411  -3.13989
    D9        0.00269   0.00008  -0.00000   0.00052   0.00052   0.00321
   D10       -3.13842   0.00017   0.00009   0.00168   0.00177  -3.13665
   D11       -3.13807  -0.00006  -0.00010  -0.00272  -0.00282  -3.14089
   D12        0.00400   0.00002  -0.00001  -0.00156  -0.00157   0.00243
   D13       -0.00360  -0.00013  -0.00001   0.00095   0.00094  -0.00265
   D14        3.13938  -0.00009  -0.00000   0.00108   0.00108   3.14047
   D15        3.13660  -0.00006   0.00003   0.00170   0.00173   3.13833
   D16       -0.00361  -0.00001   0.00004   0.00183   0.00187  -0.00174
   D17       -0.00029   0.00036   0.00007  -0.00096  -0.00089  -0.00119
   D18       -3.10270  -0.00046  -0.00018  -0.00034  -0.00052  -3.10322
   D19        3.13992   0.00032   0.00006  -0.00109  -0.00103   3.13888
   D20        0.03751  -0.00050  -0.00018  -0.00047  -0.00065   0.03686
   D21        3.13310  -0.00030  -0.00006   0.00164   0.00159   3.13469
   D22        0.00537  -0.00038  -0.00010   0.00077   0.00068   0.00604
   D23       -0.04876   0.00055   0.00020   0.00102   0.00121  -0.04754
   D24        3.10670   0.00047   0.00016   0.00014   0.00030   3.10700
   D25        2.61800   0.00244   0.00000   0.00000  -0.00000   2.61800
   D26       -0.44421   0.00114  -0.00041   0.00088   0.00047  -0.44374
   D27       -0.48269   0.00158  -0.00026   0.00065   0.00039  -0.48230
   D28        2.73830   0.00028  -0.00067   0.00152   0.00085   2.73915
   D29       -0.00667   0.00016   0.00006  -0.00057  -0.00051  -0.00718
   D30        3.13444   0.00007  -0.00003  -0.00174  -0.00177   3.13268
   D31       -3.13438   0.00008   0.00002  -0.00145  -0.00142  -3.13580
   D32        0.00673  -0.00000  -0.00007  -0.00261  -0.00268   0.00405
   D33        0.03916  -0.00061  -0.00033   0.00218   0.00186   0.04101
   D34       -3.10832  -0.00060  -0.00021   0.00229   0.00208  -3.10624
   D35        3.09829   0.00074   0.00010   0.00128   0.00138   3.09967
   D36       -0.04919   0.00075   0.00022   0.00139   0.00161  -0.04758
   D37       -0.00046   0.00004   0.00004   0.00113   0.00118   0.00072
   D38       -3.14149   0.00003   0.00004   0.00061   0.00065  -3.14084
   D39        3.14009   0.00006   0.00004   0.00193   0.00197  -3.14113
   D40       -0.00095   0.00004   0.00004   0.00140   0.00144   0.00049
         Item               Value     Threshold  Converged?
 Maximum Force            0.000262     0.000450     YES
 RMS     Force            0.000055     0.000300     YES
 Maximum Displacement     0.008714     0.001800     NO 
 RMS     Displacement     0.002275     0.001200     NO 
 Predicted change in Energy=-1.438198D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:39:28 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.216091   -1.404774    0.152771
      2          6           0       -0.527953   -0.885105   -0.941383
      3          6           0       -0.652199    0.498178   -1.135536
      4          6           0       -0.042547    1.423698   -0.245216
      5          6           0        0.697111    0.906713    0.850874
      6          1           0       -1.013502   -1.573187   -1.645298
      7          1           0       -1.231138    0.877730   -1.988585
      8          1           0        1.183721    1.599359    1.550203
      9          6           0       -0.237867    2.896699   -0.455722
     10          6           0       -0.245460    3.826211    0.513789
     11          1           0       -0.067063    3.575375    1.566089
     12          1           0       -0.462126    3.195553   -1.491164
     13          1           0       -0.426752    4.884282    0.290825
     14          6           0        0.383650   -2.872338    0.401552
     15          1           0        0.987624   -3.117463    1.288173
     16          6           0       -0.122309   -3.874072   -0.338286
     17          1           0       -0.731207   -3.699666   -1.232711
     18          1           0        0.056269   -4.922599   -0.072970
     19          6           0        0.825983   -0.477395    1.041420
     20          1           0        1.409673   -0.857200    1.891173
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421559   0.000000
     3  C    2.456602   1.402357   0.000000
     4  C    2.868021   2.459845   1.421595   0.000000
     5  C    2.462052   2.814885   2.435850   1.419782   0.000000
     6  H    2.184791   1.097593   2.163550   3.447362   3.912412
     7  H    3.448145   2.167646   1.098600   2.179487   3.432420
     8  H    3.451657   3.912849   3.434588   2.181312   1.098002
     9  C    4.367953   3.823880   2.527196   1.500731   2.557620
    10  C    5.263703   4.939010   3.736511   2.527712   3.086347
    11  H    5.184547   5.137675   4.136460   2.812674   2.866575
    12  H    4.932090   4.118053   2.727348   2.206332   3.473868
    13  H    6.323333   5.900373   4.617709   3.522867   4.171064
    14  C    1.497902   2.565851   3.846557   4.365304   3.818556
    15  H    2.194927   3.500188   4.651478   4.902518   4.058278
    16  C    2.540292   3.076069   4.475820   5.299188   4.994142
    17  H    2.843143   2.836890   4.199713   5.262914   5.253584
    18  H    3.528681   4.170949   5.569183   6.349403   5.936753
    19  C    1.421864   2.435339   2.806404   2.454370   1.403093
    20  H    2.178650   3.431989   3.905040   3.446099   2.168261
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484393   0.000000
     8  H    5.010395   4.344572   0.000000
     9  C    4.690051   2.722589   2.779881   0.000000
    10  C    5.865581   3.990861   2.841757   1.343131   0.000000
    11  H    6.141371   4.611731   2.338665   2.139507   1.096393
    12  H    4.802984   2.492210   3.808748   1.100794   2.112939
    13  H    6.766960   4.679231   3.869157   2.131548   1.096401
    14  C    2.798110   4.731100   4.685678   5.865406   6.728962
    15  H    3.872279   5.623310   4.728162   6.380685   7.094700
    16  C    2.792235   5.150982   5.935533   6.772776   7.748262
    17  H    2.184453   4.666245   6.284204   6.660265   7.741127
    18  H    3.851647   6.242661   6.814819   7.834183   8.773654
    19  C    3.435537   3.905002   2.167889   3.841578   4.466252
    20  H    4.346382   5.003638   2.490381   4.723776   5.154706
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105984   0.000000
    13  H    1.862502   2.455309   0.000000
    14  C    6.567517   6.412254   7.799626   0.000000
    15  H    6.781126   7.048451   8.186763   1.100440   0.000000
    16  C    7.689210   7.171067   8.786196   1.344183   2.109450
    17  H    7.823080   6.905306   8.723418   2.144340   3.106154
    18  H    8.655477   8.257384   9.825506   2.129770   2.445127
    19  C    4.183031   4.643679   5.557006   2.518102   2.656496
    20  H    4.683391   5.600772   6.236841   2.707854   2.377083
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095979   0.000000
    18  H    1.096216   1.860291   0.000000
    19  C    3.786854   4.240229   4.646951   0.000000
    20  H    4.052033   4.735148   4.713494   1.098648   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.04D-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        1.410118    0.239309   -0.013874
      2          6           0        0.885821   -1.081656    0.017667
      3          6           0       -0.496569   -1.309421   -0.043376
      4          6           0       -1.416691   -0.229674   -0.135321
      5          6           0       -0.895296    1.090631   -0.162245
      6          1           0        1.569539   -1.937116    0.091335
      7          1           0       -0.879711   -2.338746   -0.018570
      8          1           0       -1.583425    1.942762   -0.239441
      9          6           0       -2.891210   -0.508609   -0.148805
     10          6           0       -3.842160    0.313232    0.324769
     11          1           0       -3.608388    1.301118    0.738910
     12          1           0       -3.175192   -1.506237   -0.517371
     13          1           0       -4.901346    0.030285    0.312112
     14          6           0        2.877206    0.536160    0.043073
     15          1           0        3.126315    1.607473    0.008435
     16          6           0        3.874229   -0.361203    0.129744
     17          1           0        3.695742   -1.441882    0.167742
     18          1           0        4.922804   -0.043670    0.166555
     19          6           0        0.488187    1.317766   -0.106990
     20          1           0        0.871849    2.346793   -0.137551
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.5451404           0.6872898           0.6020068
 Leave Link  202 at Wed Apr  4 10:39:28 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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       446.0974047281 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=      5 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 Wed Apr  4 10:39:28 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:39:28 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:39:28 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000032   -0.000001   -0.000010 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:39:29 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.306942500247    
 DIIS: error= 1.64D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.306942500247     IErMin= 1 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 2.61D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.506 Goal=   None    Shift=    0.000
 RMSDP=7.55D-05 MaxDP=1.15D-03              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.306950635732     Delta-E=       -0.000008135485 Rises=F Damp=F
 DIIS: error= 1.99D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.306950635732     IErMin= 2 ErrMin= 1.99D-05
 ErrMax= 1.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-08 BMatP= 2.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff:     -0.101D+00 0.110D+01
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.09D-06 MaxDP=1.24D-04 DE=-8.14D-06 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.306950744374     Delta-E=       -0.000000108643 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.306950744374     IErMin= 3 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-09 BMatP= 3.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-01 0.432D+00 0.611D+00
 Coeff:     -0.425D-01 0.432D+00 0.611D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.85D-06 MaxDP=5.32D-05 DE=-1.09D-07 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.306950750315     Delta-E=       -0.000000005940 Rises=F Damp=F
 DIIS: error= 6.32D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.306950750315     IErMin= 4 ErrMin= 6.32D-06
 ErrMax= 6.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 6.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.450D-02 0.308D-01 0.368D+00 0.606D+00
 Coeff:     -0.450D-02 0.308D-01 0.368D+00 0.606D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.94D-05 DE=-5.94D-09 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.306950753314     Delta-E=       -0.000000002999 Rises=F Damp=F
 DIIS: error= 8.77D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.306950753314     IErMin= 5 ErrMin= 8.77D-07
 ErrMax= 8.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-11 BMatP= 2.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-03-0.445D-02 0.148D+00 0.288D+00 0.569D+00
 Coeff:     -0.251D-03-0.445D-02 0.148D+00 0.288D+00 0.569D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=5.23D-06 DE=-3.00D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.306950753405     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 4.23D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.306950753405     IErMin= 6 ErrMin= 4.23D-07
 ErrMax= 4.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 8.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.918D-03-0.977D-02-0.288D-02 0.206D-01 0.305D+00 0.687D+00
 Coeff:      0.918D-03-0.977D-02-0.288D-02 0.206D-01 0.305D+00 0.687D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=9.74D-08 MaxDP=2.45D-06 DE=-9.16D-11 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.306950753420     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.306950753420     IErMin= 7 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.556D-03-0.557D-02-0.872D-02-0.157D-02 0.151D+00 0.406D+00
 Coeff-Com:  0.458D+00
 Coeff:      0.556D-03-0.557D-02-0.872D-02-0.157D-02 0.151D+00 0.406D+00
 Coeff:      0.458D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=6.23D-07 DE=-1.46D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.306950753424     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 2.58D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.306950753424     IErMin= 8 ErrMin= 2.58D-08
 ErrMax= 2.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-14 BMatP= 1.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03-0.212D-02-0.408D-02-0.210D-02 0.544D-01 0.155D+00
 Coeff-Com:  0.223D+00 0.575D+00
 Coeff:      0.216D-03-0.212D-02-0.408D-02-0.210D-02 0.544D-01 0.155D+00
 Coeff:      0.223D+00 0.575D+00
 Gap=     0.195 Goal=   None    Shift=    0.000
 RMSDP=6.06D-09 MaxDP=8.62D-08 DE=-4.21D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.306950753     A.U. after    8 cycles
            NFock=  8  Conv=0.61D-08     -V/T= 2.0172
 KE= 3.758501711767D+02 PE=-1.776830178565D+03 EE= 5.725756519072D+02
 Leave Link  502 at Wed Apr  4 10:39:34 2018, MaxMem=    52428800 cpu:              22.6 elap:               5.7
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:39:34 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:39:34 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:39:36 2018, MaxMem=    52428800 cpu:               6.6 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-1.65913591D-02-3.27633947D-03 1.11460296D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000012027   -0.000001810   -0.000059689
      2        6           0.000039879   -0.000029258    0.000050745
      3        6           0.001889892    0.000089531   -0.001318093
      4        6          -0.001459476    0.000020111    0.001839587
      5        6           0.000026068   -0.000021671   -0.000005371
      6        1          -0.000014616   -0.000012134   -0.000010087
      7        1           0.000006961   -0.000000345   -0.000013604
      8        1          -0.000010263   -0.000015827   -0.000009847
      9        6          -0.003079877   -0.000440209   -0.000237069
     10        6           0.002593749    0.000370658   -0.000273515
     11        1           0.000004986    0.000003757    0.000013846
     12        1           0.000020543    0.000005899    0.000008024
     13        1          -0.000004208   -0.000007762   -0.000000340
     14        6          -0.000007587    0.000013969    0.000000531
     15        1          -0.000007254    0.000001573    0.000010716
     16        6           0.000006523    0.000008040    0.000001185
     17        1          -0.000014536    0.000002243   -0.000000431
     18        1           0.000007268    0.000000796   -0.000002688
     19        6          -0.000002907    0.000021635   -0.000003159
     20        1          -0.000007172   -0.000009196    0.000009261
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003079877 RMS     0.000677254
 Leave Link  716 at Wed Apr  4 10:39:36 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.002450776 RMS     0.000385460
 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 = .16238D-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= -1.31D-06 DEPred=-1.44D-06 R= 9.10D-01
 TightC=F SS=  1.41D+00  RLast= 1.04D-02 DXNew= 3.1675D+00 3.1198D-02
 Trust test= 9.10D-01 RLast= 1.04D-02 DXMaxT set to 1.88D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00237   0.01369   0.01744   0.01884   0.01957
     Eigenvalues ---    0.02086   0.02118   0.02157   0.02285   0.02412
     Eigenvalues ---    0.02681   0.02763   0.03163   0.03596   0.04161
     Eigenvalues ---    0.04394   0.12910   0.14664   0.14993   0.15480
     Eigenvalues ---    0.15878   0.15982   0.16008   0.16019   0.16070
     Eigenvalues ---    0.16229   0.17405   0.18564   0.21922   0.22495
     Eigenvalues ---    0.23081   0.24070   0.24699   0.32578   0.33586
     Eigenvalues ---    0.33666   0.33887   0.33928   0.34084   0.34103
     Eigenvalues ---    0.34122   0.34383   0.34498   0.34849   0.34947
     Eigenvalues ---    0.35906   0.40219   0.40829   0.46260   0.47189
     Eigenvalues ---    0.48621   0.57418   0.705921000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-1.50496867D-07.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -1.31D-06 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1985359621D-03 NUsed= 3 OKEnD=F EnDIS=F
 InvSVX:  RCond= 1.62D-04 Info=           0 Equed=N FErr=  1.26D-15 BErr=  3.24D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.90246    0.08812    0.00942
 Iteration  1 RMS(Cart)=  0.00039481 RMS(Int)=  0.00000045
 Iteration  2 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000045
 Iteration  1 RMS(Cart)=  0.00000051 RMS(Int)=  0.00000025
 ITry= 1 IFail=0 DXMaxC= 1.73D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68636  -0.00005   0.00001  -0.00014  -0.00013   2.68623
    R2        2.83062  -0.00003  -0.00001  -0.00007  -0.00007   2.83055
    R3        2.68693   0.00000  -0.00005   0.00005   0.00001   2.68694
    R4        2.65007   0.00002  -0.00003   0.00009   0.00005   2.65012
    R5        2.07415   0.00002   0.00002   0.00004   0.00005   2.07420
    R6        2.68643  -0.00003   0.00002  -0.00007  -0.00005   2.68637
    R7        2.07605   0.00001   0.00002  -0.00001   0.00001   2.07606
    R8        2.68300   0.00000  -0.00007   0.00009   0.00002   2.68302
    R9        2.83597   0.00006   0.00002   0.00013   0.00015   2.83612
   R10        2.07492  -0.00002  -0.00001  -0.00004  -0.00005   2.07488
   R11        2.65146  -0.00002   0.00002  -0.00006  -0.00003   2.65143
   R12        2.53815   0.00005  -0.00000   0.00007   0.00006   2.53821
   R13        2.08020  -0.00001  -0.00000  -0.00001  -0.00001   2.08019
   R14        2.07188   0.00001   0.00005  -0.00003   0.00002   2.07190
   R15        2.07190  -0.00001  -0.00001  -0.00001  -0.00002   2.07188
   R16        2.07953   0.00000   0.00000   0.00001   0.00001   2.07954
   R17        2.54014  -0.00001  -0.00000  -0.00001  -0.00001   2.54013
   R18        2.07110   0.00001   0.00001   0.00002   0.00002   2.07112
   R19        2.07155  -0.00000   0.00000  -0.00000  -0.00000   2.07155
   R20        2.07614   0.00001   0.00001   0.00001   0.00001   2.07616
    A1        2.14664  -0.00001  -0.00001   0.00001  -0.00000   2.14664
    A2        2.05683   0.00001  -0.00000   0.00001   0.00001   2.05683
    A3        2.07972  -0.00000   0.00002  -0.00002  -0.00000   2.07971
    A4        2.11008  -0.00000   0.00000  -0.00001  -0.00001   2.11008
    A5        2.08977   0.00000  -0.00002   0.00004   0.00002   2.08979
    A6        2.08333  -0.00000   0.00002  -0.00003  -0.00001   2.08332
    A7        2.11471  -0.00001  -0.00001   0.00005   0.00004   2.11474
    A8        2.08861   0.00000   0.00001  -0.00006  -0.00005   2.08856
    A9        2.07987   0.00001   0.00000   0.00001   0.00001   2.07988
   A10        2.05992   0.00001   0.00001  -0.00007  -0.00006   2.05986
   A11        2.08903  -0.00001   0.00003  -0.00007  -0.00004   2.08900
   A12        2.13352   0.00003  -0.00004   0.00014   0.00011   2.13363
   A13        2.08619   0.00001  -0.00002   0.00002   0.00001   2.08620
   A14        2.10819  -0.00001  -0.00001   0.00003   0.00002   2.10821
   A15        2.08873  -0.00000   0.00002  -0.00005  -0.00003   2.08870
   A16        2.18799   0.00009  -0.00006   0.00042   0.00036   2.18835
   A17        2.00968  -0.00005   0.00006  -0.00020  -0.00014   2.00954
   A18        2.08282   0.00005   0.00003  -0.00022  -0.00019   2.08263
   A19        2.13359   0.00001   0.00003   0.00006   0.00009   2.13368
   A20        2.11999  -0.00001  -0.00002  -0.00005  -0.00006   2.11993
   A21        2.02960  -0.00000  -0.00001  -0.00001  -0.00003   2.02957
   A22        1.99704   0.00000  -0.00001   0.00001   0.00001   1.99705
   A23        2.21008  -0.00001  -0.00000  -0.00006  -0.00006   2.21003
   A24        2.07606   0.00001   0.00001   0.00004   0.00005   2.07611
   A25        2.14089   0.00000   0.00000  -0.00000  -0.00000   2.14089
   A26        2.11564  -0.00000   0.00000  -0.00001  -0.00001   2.11563
   A27        2.02666   0.00000  -0.00000   0.00001   0.00001   2.02667
   A28        2.11663  -0.00000   0.00001  -0.00001   0.00000   2.11663
   A29        2.07809  -0.00001   0.00002  -0.00007  -0.00004   2.07804
   A30        2.08847   0.00001  -0.00003   0.00008   0.00004   2.08851
    D1       -3.13731  -0.00000  -0.00020  -0.00016  -0.00036  -3.13767
    D2        0.00490  -0.00005  -0.00016  -0.00012  -0.00028   0.00462
    D3        0.00167  -0.00007   0.00005   0.00000   0.00005   0.00172
    D4       -3.13931  -0.00012   0.00009   0.00005   0.00014  -3.13917
    D5        3.14090  -0.00003   0.00003  -0.00000   0.00002   3.14092
    D6       -0.00095  -0.00004  -0.00005  -0.00006  -0.00010  -0.00105
    D7        0.00195   0.00003  -0.00023  -0.00017  -0.00040   0.00156
    D8       -3.13989   0.00003  -0.00030  -0.00023  -0.00053  -3.14042
    D9        0.00321   0.00006  -0.00005  -0.00015  -0.00021   0.00300
   D10       -3.13665   0.00011  -0.00009  -0.00021  -0.00031  -3.13696
   D11       -3.14089  -0.00000   0.00019   0.00000   0.00019  -3.14070
   D12        0.00243   0.00005   0.00015  -0.00005   0.00009   0.00252
   D13       -0.00265  -0.00016  -0.00010   0.00018   0.00008  -0.00258
   D14        3.14047  -0.00011  -0.00011  -0.00015  -0.00026   3.14020
   D15        3.13833  -0.00011  -0.00014   0.00013  -0.00001   3.13832
   D16       -0.00174  -0.00007  -0.00015  -0.00020  -0.00035  -0.00209
   D17       -0.00119   0.00039   0.00015  -0.00020  -0.00005  -0.00124
   D18       -3.10322  -0.00045  -0.00010  -0.00030  -0.00040  -3.10362
   D19        3.13888   0.00034   0.00016   0.00013   0.00028   3.13917
   D20        0.03686  -0.00050  -0.00009   0.00003  -0.00007   0.03679
   D21        3.13469  -0.00034  -0.00020   0.00035   0.00014   3.13484
   D22        0.00604  -0.00039  -0.00015   0.00005  -0.00010   0.00595
   D23       -0.04754   0.00052   0.00005   0.00045   0.00050  -0.04704
   D24        3.10700   0.00046   0.00011   0.00015   0.00026   3.10725
   D25        2.61800   0.00245   0.00000   0.00000  -0.00000   2.61800
   D26       -0.44374   0.00113  -0.00040  -0.00002  -0.00042  -0.44416
   D27       -0.48230   0.00158  -0.00026  -0.00010  -0.00036  -0.48266
   D28        2.73915   0.00026  -0.00066  -0.00012  -0.00078   2.73837
   D29       -0.00718   0.00017   0.00010   0.00013   0.00023  -0.00694
   D30        3.13268   0.00012   0.00015   0.00019   0.00033   3.13301
   D31       -3.13580   0.00012   0.00016  -0.00017  -0.00001  -3.13581
   D32        0.00405   0.00006   0.00020  -0.00011   0.00009   0.00414
   D33        0.04101  -0.00068  -0.00046   0.00031  -0.00015   0.04086
   D34       -3.10624  -0.00068  -0.00038   0.00033  -0.00006  -3.10630
   D35        3.09967   0.00069  -0.00005   0.00034   0.00029   3.09996
   D36       -0.04758   0.00069   0.00003   0.00035   0.00039  -0.04719
   D37        0.00072  -0.00001  -0.00008  -0.00013  -0.00021   0.00051
   D38       -3.14084  -0.00001  -0.00003  -0.00009  -0.00012  -3.14096
   D39       -3.14113  -0.00001  -0.00016  -0.00019  -0.00034  -3.14148
   D40        0.00049  -0.00001  -0.00010  -0.00015  -0.00025   0.00024
         Item               Value     Threshold  Converged?
 Maximum Force            0.000068     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.001735     0.001800     YES
 RMS     Displacement     0.000395     0.001200     YES
 Predicted change in Energy=-6.717900D-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)                 1.4979         -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)                  1.5007         -DE/DX =    0.0001              !
 ! R10   R(5,8)                  1.098          -DE/DX =    0.0                 !
 ! R11   R(5,19)                 1.4031         -DE/DX =    0.0                 !
 ! R12   R(9,10)                 1.3431         -DE/DX =    0.0001              !
 ! 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)             122.9934         -DE/DX =    0.0                 !
 ! A2    A(2,1,19)             117.8476         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1589         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.8989         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7349         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3662         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.1637         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.6685         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.1678         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              118.0246         -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              119.6929         -DE/DX =    0.0                 !
 ! A12   A(5,4,9)              122.2419         -DE/DX =    0.0                 !
 ! A13   A(4,5,8)              119.5302         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.7902         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.6755         -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             125.3624         -DE/DX =    0.0001              !
 ! A17   A(4,9,12)             115.1462         -DE/DX =   -0.0001              !
 ! A18   A(10,9,12)            119.3367         -DE/DX =    0.0                 !
 ! A19   A(9,10,11)            122.2456         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.4664         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.2872         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4218         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6285         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9497         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.6639         -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.2173         -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.1188         -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.2738         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.0655         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6605         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)          -179.7546         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.2807         -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)             0.0956         -DE/DX =   -0.0001              !
 ! D4    D(19,1,2,6)          -179.8692         -DE/DX =   -0.0001              !
 ! D5    D(2,1,14,15)          179.96           -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)           -0.0542         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.1118         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)        -179.9024         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)             0.184          -DE/DX =    0.0001              !
 ! D10   D(2,1,19,20)         -179.7169         -DE/DX =    0.0001              !
 ! D11   D(14,1,19,5)         -179.96           -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)           0.1391         -DE/DX =    0.0001              !
 ! D13   D(1,2,3,4)             -0.1521         -DE/DX =   -0.0002              !
 ! D14   D(1,2,3,7)            179.9354         -DE/DX =   -0.0001              !
 ! D15   D(6,2,3,4)            179.8128         -DE/DX =   -0.0001              !
 ! D16   D(6,2,3,7)             -0.0997         -DE/DX =   -0.0001              !
 ! D17   D(2,3,4,5)             -0.0681         -DE/DX =    0.0004              !
 ! D18   D(2,3,4,9)           -177.8011         -DE/DX =   -0.0004              !
 ! D19   D(7,3,4,5)            179.8448         -DE/DX =    0.0003              !
 ! D20   D(7,3,4,9)              2.1118         -DE/DX =   -0.0005              !
 ! D21   D(3,4,5,8)            179.6045         -DE/DX =   -0.0003              !
 ! D22   D(3,4,5,19)             0.3463         -DE/DX =   -0.0004              !
 ! D23   D(9,4,5,8)             -2.7239         -DE/DX =    0.0005              !
 ! D24   D(9,4,5,19)           178.0179         -DE/DX =    0.0005              !
 ! D25   D(3,4,9,10)           150.0001         -DE/DX =    0.0025              !
 ! D26   D(3,4,9,12)           -25.4244         -DE/DX =    0.0011              !
 ! D27   D(5,4,9,10)           -27.6338         -DE/DX =    0.0016              !
 ! D28   D(5,4,9,12)           156.9417         -DE/DX =    0.0003              !
 ! D29   D(4,5,19,1)            -0.4111         -DE/DX =    0.0002              !
 ! D30   D(4,5,19,20)          179.4892         -DE/DX =    0.0001              !
 ! D31   D(8,5,19,1)          -179.6683         -DE/DX =    0.0001              !
 ! D32   D(8,5,19,20)            0.232          -DE/DX =    0.0001              !
 ! D33   D(4,9,10,11)            2.3498         -DE/DX =   -0.0007              !
 ! D34   D(4,9,10,13)         -177.9744         -DE/DX =   -0.0007              !
 ! D35   D(12,9,10,11)         177.5983         -DE/DX =    0.0007              !
 ! D36   D(12,9,10,13)          -2.7259         -DE/DX =    0.0007              !
 ! D37   D(1,14,16,17)           0.0411         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)        -179.9568         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -179.9737         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0283         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Iteration  1 RMS(Cart)=  0.03190418 RMS(Int)=  0.04690848
 Iteration  2 RMS(Cart)=  0.01441518 RMS(Int)=  0.04414924
 Iteration  3 RMS(Cart)=  0.00646552 RMS(Int)=  0.04315936
 Iteration  4 RMS(Cart)=  0.00291439 RMS(Int)=  0.04276816
 Iteration  5 RMS(Cart)=  0.00131594 RMS(Int)=  0.04260314
 Iteration  6 RMS(Cart)=  0.00059453 RMS(Int)=  0.04253099
 Iteration  7 RMS(Cart)=  0.00026866 RMS(Int)=  0.04249889
 Iteration  8 RMS(Cart)=  0.00012141 RMS(Int)=  0.04248448
 Iteration  9 RMS(Cart)=  0.00005487 RMS(Int)=  0.04247799
 Iteration 10 RMS(Cart)=  0.00002480 RMS(Int)=  0.04247506
 Iteration 11 RMS(Cart)=  0.00001121 RMS(Int)=  0.04247374
 Iteration 12 RMS(Cart)=  0.00000507 RMS(Int)=  0.04247314
 Iteration 13 RMS(Cart)=  0.00000229 RMS(Int)=  0.04247287
 Iteration 14 RMS(Cart)=  0.00000103 RMS(Int)=  0.04247275
 Iteration 15 RMS(Cart)=  0.00000047 RMS(Int)=  0.04247269
 Iteration  1 RMS(Cart)=  0.03191240 RMS(Int)=  0.03034841
 Iteration  2 RMS(Cart)=  0.03197688 RMS(Int)=  0.02829776
 Iteration  3 RMS(Cart)=  0.02891102 RMS(Int)=  0.03215382
 Iteration  4 RMS(Cart)=  0.01595861 RMS(Int)=  0.03605895
 Iteration  5 RMS(Cart)=  0.00878008 RMS(Int)=  0.03857902
 Iteration  6 RMS(Cart)=  0.00482076 RMS(Int)=  0.04005142
 Iteration  7 RMS(Cart)=  0.00264373 RMS(Int)=  0.04088234
 Iteration  8 RMS(Cart)=  0.00144886 RMS(Int)=  0.04134427
 Iteration  9 RMS(Cart)=  0.00079373 RMS(Int)=  0.04159923
 Iteration 10 RMS(Cart)=  0.00043474 RMS(Int)=  0.04173943
 Iteration 11 RMS(Cart)=  0.00023809 RMS(Int)=  0.04181637
 Iteration 12 RMS(Cart)=  0.00013038 RMS(Int)=  0.04185856
 Iteration 13 RMS(Cart)=  0.00007140 RMS(Int)=  0.04188167
 Iteration 14 RMS(Cart)=  0.00003910 RMS(Int)=  0.04189434
 Iteration 15 RMS(Cart)=  0.00002141 RMS(Int)=  0.04190127
 Iteration 16 RMS(Cart)=  0.00001172 RMS(Int)=  0.04190507
 Iteration 17 RMS(Cart)=  0.00000642 RMS(Int)=  0.04190715
 Iteration 18 RMS(Cart)=  0.00000352 RMS(Int)=  0.04190829
 Iteration 19 RMS(Cart)=  0.00000192 RMS(Int)=  0.04190891
 Iteration 20 RMS(Cart)=  0.00000105 RMS(Int)=  0.04190925
 Iteration 21 RMS(Cart)=  0.00000058 RMS(Int)=  0.04190944
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:39:36 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.172196   -1.409961    0.170331
      2          6           0       -0.544786   -0.900900   -0.945738
      3          6           0       -0.737460    0.478725   -1.109526
      4          6           0       -0.263629    1.411875   -0.145248
      5          6           0        0.501181    0.905608    0.939472
      6          1           0       -0.946304   -1.593791   -1.696957
      7          1           0       -1.275450    0.849952   -1.992664
      8          1           0        0.944908    1.605291    1.660114
      9          6           0       -0.426416    2.883196   -0.392986
     10          6           0       -0.018828    3.860186    0.444614
     11          1           0        0.391266    3.648588    1.441928
     12          1           0       -0.734765    3.159583   -1.413286
     13          1           0       -0.074910    4.918788    0.161566
     14          6           0        0.411829   -2.872531    0.388605
     15          1           0        0.991165   -3.108299    1.294066
     16          6           0       -0.005594   -3.880047   -0.397797
     17          1           0       -0.585801   -3.714897   -1.312896
     18          1           0        0.220764   -4.924201   -0.151935
     19          6           0        0.698749   -0.474134    1.101700
     20          1           0        1.281886   -0.843032    1.956638
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420851   0.000000
     3  C    2.456144   1.402610   0.000000
     4  C    2.872680   2.463486   1.423066   0.000000
     5  C    2.462046   2.812746   2.432048   1.420513   0.000000
     6  H    2.184400   1.098018   2.164258   3.450779   3.910623
     7  H    3.446946   2.166889   1.098715   2.180020   3.428839
     8  H    3.450838   3.910326   3.430805   2.181124   1.098078
     9  C    4.371139   3.826086   2.528173   1.500886   2.558659
    10  C    5.280736   4.987751   3.790259   2.530236   3.040531
    11  H    5.220524   5.222546   4.222792   2.819734   2.790785
    12  H    4.920483   4.091725   2.698013   2.210062   3.484743
    13  H    6.333577   5.942699   4.665705   3.525363   4.128272
    14  C    1.498058   2.565718   3.846580   4.370054   3.819132
    15  H    2.194958   3.499782   4.651036   4.906944   4.059220
    16  C    2.540808   3.076733   4.476727   5.304225   4.994758
    17  H    2.843810   2.838145   4.201289   5.267921   5.253929
    18  H    3.529319   4.171707   5.570169   6.354568   5.937716
    19  C    1.421435   2.433210   2.803597   2.457250   1.403224
    20  H    2.178006   3.429850   3.902072   3.448354   2.168380
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483477   0.000000
     8  H    5.008067   4.340889   0.000000
     9  C    4.691912   2.722850   2.780070   0.000000
    10  C    5.932319   4.071969   2.736929   1.349893   0.000000
    11  H    6.254936   4.733574   2.128188   2.149729   1.098902
    12  H    4.766527   2.441805   3.831829   1.101127   2.110736
    13  H    6.828405   4.757881   3.776895   2.138859   1.097223
    14  C    2.798083   4.730141   4.685275   5.868725   6.746709
    15  H    3.872175   5.622089   4.728008   6.383862   7.092351
    16  C    2.792798   5.150634   5.935267   6.776325   7.785952
    17  H    2.185534   4.666428   6.283810   6.663818   7.796935
    18  H    3.852372   6.242418   6.814849   7.837882   8.807879
    19  C    3.433994   3.902019   2.167125   3.843403   4.442185
    20  H    4.344793   5.000315   2.489130   4.724807   5.108653
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.107944   0.000000
    13  H    1.862808   2.451606   0.000000
    14  C    6.605672   6.399053   7.809808   0.000000
    15  H    6.785076   7.042366   8.176380   1.100489   0.000000
    16  C    7.760311   7.149776   8.816869   1.344529   2.109863
    17  H    7.922413   6.876826   8.773572   2.144750   3.106612
    18  H    8.721363   8.237208   9.852417   2.130267   2.445800
    19  C    4.148148   4.645860   5.528653   2.518558   2.657318
    20  H    4.607905   5.607512   6.185608   2.708245   2.378014
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096048   0.000000
    18  H    1.096331   1.860321   0.000000
    19  C    3.787458   4.240624   4.647921   0.000000
    20  H    4.052706   4.735580   4.714657   1.098660   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        1.411557    0.242352    0.003366
      2          6           0        0.904005   -1.084724    0.012175
      3          6           0       -0.477444   -1.327408    0.016407
      4          6           0       -1.416518   -0.258975    0.057724
      5          6           0       -0.908606    1.065988   -0.008299
      6          1           0        1.600072   -1.933896    0.005789
      7          1           0       -0.846174   -2.362273    0.000026
      8          1           0       -1.608588    1.910794   -0.054146
      9          6           0       -2.885610   -0.558259   -0.011964
     10          6           0       -3.867677    0.367401    0.018182
     11          1           0       -3.667673    1.433545    0.194025
     12          1           0       -3.144926   -1.591612   -0.290203
     13          1           0       -4.918697    0.093917   -0.138223
     14          6           0        2.876339    0.556126   -0.008319
     15          1           0        3.111044    1.631193   -0.023211
     16          6           0        3.886886   -0.330730   -0.001954
     17          1           0        3.722943   -1.414350    0.012595
     18          1           0        4.932442   -0.001076   -0.011079
     19          6           0        0.473232    1.309867   -0.017513
     20          1           0        0.842568    2.343929   -0.054404
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.6148972           0.6865441           0.5979206
 Leave Link  202 at Wed Apr  4 10:39:36 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.9751998471 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=      5 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 Wed Apr  4 10:39:36 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:39:37 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:39:37 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999992    0.003373    0.000100   -0.002100 Ang=   0.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:39:37 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.223899100143    
 DIIS: error= 2.11D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.223899100143     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
 Gap=     0.501 Goal=   None    Shift=    0.000
 GapD=    0.501 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=7.76D-03 MaxDP=1.15D-01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.304694946768     Delta-E=       -0.080795846624 Rises=F Damp=F
 DIIS: error= 2.18D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.304694946768     IErMin= 2 ErrMin= 2.18D-03
 ErrMax= 2.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-04 BMatP= 2.52D-02
 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02
 Coeff-Com: -0.984D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.962D-01 0.110D+01
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.62D-04 MaxDP=1.37D-02 DE=-8.08D-02 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.305836060005     Delta-E=       -0.001141113237 Rises=F Damp=F
 DIIS: error= 2.42D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.305836060005     IErMin= 3 ErrMin= 2.42D-04
 ErrMax= 2.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-06 BMatP= 3.29D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03
 Coeff-Com: -0.143D-01 0.117D+00 0.897D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.143D-01 0.117D+00 0.898D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=1.76D-03 DE=-1.14D-03 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.305843964212     Delta-E=       -0.000007904207 Rises=F Damp=F
 DIIS: error= 3.64D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.305843964212     IErMin= 3 ErrMin= 2.42D-04
 ErrMax= 3.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 6.38D-06
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03
 Coeff-Com: -0.435D-02 0.273D-01 0.456D+00 0.521D+00
 Coeff-En:   0.000D+00 0.000D+00 0.156D+00 0.844D+00
 Coeff:     -0.433D-02 0.272D-01 0.454D+00 0.523D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=5.70D-05 MaxDP=1.24D-03 DE=-7.90D-06 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.305849058988     Delta-E=       -0.000005094776 Rises=F Damp=F
 DIIS: error= 1.24D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.305849058988     IErMin= 5 ErrMin= 1.24D-04
 ErrMax= 1.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 4.12D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03
 Coeff-Com:  0.209D-03-0.603D-02 0.804D-01 0.259D+00 0.667D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.260D-01 0.974D+00
 Coeff:      0.209D-03-0.602D-02 0.803D-01 0.258D+00 0.667D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=3.52D-04 DE=-5.09D-06 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.305849555932     Delta-E=       -0.000000496944 Rises=F Damp=F
 DIIS: error= 5.17D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.305849555932     IErMin= 6 ErrMin= 5.17D-05
 ErrMax= 5.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 4.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D-03-0.744D-02-0.156D-01 0.815D-01 0.397D+00 0.544D+00
 Coeff:      0.740D-03-0.744D-02-0.156D-01 0.815D-01 0.397D+00 0.544D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=8.06D-06 MaxDP=1.85D-04 DE=-4.97D-07 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.305849686817     Delta-E=       -0.000000130885 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.305849686817     IErMin= 7 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-09 BMatP= 1.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.425D-03-0.400D-02-0.151D-01 0.282D-01 0.182D+00 0.323D+00
 Coeff-Com:  0.485D+00
 Coeff:      0.425D-03-0.400D-02-0.151D-01 0.282D-01 0.182D+00 0.323D+00
 Coeff:      0.485D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=2.21D-06 MaxDP=4.70D-05 DE=-1.31D-07 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.305849699296     Delta-E=       -0.000000012479 Rises=F Damp=F
 DIIS: error= 9.18D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.305849699296     IErMin= 8 ErrMin= 9.18D-07
 ErrMax= 9.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 9.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-03-0.985D-03-0.428D-02 0.515D-02 0.409D-01 0.832D-01
 Coeff-Com:  0.169D+00 0.707D+00
 Coeff:      0.108D-03-0.985D-03-0.428D-02 0.515D-02 0.409D-01 0.832D-01
 Coeff:      0.169D+00 0.707D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=3.51D-07 MaxDP=5.16D-06 DE=-1.25D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.305849699462     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 6.54D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.305849699462     IErMin= 9 ErrMin= 6.54D-07
 ErrMax= 6.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 1.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-04-0.293D-03-0.130D-02 0.112D-02 0.111D-01 0.251D-01
 Coeff-Com:  0.596D-01 0.357D+00 0.547D+00
 Coeff:      0.326D-04-0.293D-03-0.130D-02 0.112D-02 0.111D-01 0.251D-01
 Coeff:      0.596D-01 0.357D+00 0.547D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.38D-07 MaxDP=2.96D-06 DE=-1.66D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.305849699484     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 2.53D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -382.305849699484     IErMin=10 ErrMin= 2.53D-07
 ErrMax= 2.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 2.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-05-0.298D-04-0.132D-03-0.708D-04 0.687D-03 0.254D-02
 Coeff-Com:  0.926D-02 0.956D-01 0.294D+00 0.598D+00
 Coeff:      0.348D-05-0.298D-04-0.132D-03-0.708D-04 0.687D-03 0.254D-02
 Coeff:      0.926D-02 0.956D-01 0.294D+00 0.598D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.35D-08 MaxDP=7.77D-07 DE=-2.27D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.305849699492     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 3.19D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -382.305849699492     IErMin=11 ErrMin= 3.19D-08
 ErrMax= 3.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-14 BMatP= 2.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.755D-06 0.731D-05 0.383D-04-0.973D-04-0.448D-03-0.711D-03
 Coeff-Com: -0.677D-03 0.115D-01 0.713D-01 0.216D+00 0.703D+00
 Coeff:     -0.755D-06 0.731D-05 0.383D-04-0.973D-04-0.448D-03-0.711D-03
 Coeff:     -0.677D-03 0.115D-01 0.713D-01 0.216D+00 0.703D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.90D-07 DE=-8.07D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.305849699489     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.16D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -382.305849699492     IErMin=12 ErrMin= 2.16D-08
 ErrMax= 2.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-14 BMatP= 8.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.690D-06 0.635D-05 0.315D-04-0.476D-04-0.297D-03-0.598D-03
 Coeff-Com: -0.126D-02-0.306D-02 0.111D-01 0.601D-01 0.408D+00 0.527D+00
 Coeff:     -0.690D-06 0.635D-05 0.315D-04-0.476D-04-0.297D-03-0.598D-03
 Coeff:     -0.126D-02-0.306D-02 0.111D-01 0.601D-01 0.408D+00 0.527D+00
 Gap=     0.191 Goal=   None    Shift=    0.000
 RMSDP=4.28D-09 MaxDP=7.76D-08 DE= 3.18D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.305849699     A.U. after   12 cycles
            NFock= 12  Conv=0.43D-08     -V/T= 2.0172
 KE= 3.758387228656D+02 PE=-1.776581207387D+03 EE= 5.724614349747D+02
 Leave Link  502 at Wed Apr  4 10:39:45 2018, MaxMem=    52428800 cpu:              33.6 elap:               8.5
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:39:45 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:39:45 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:39:47 2018, MaxMem=    52428800 cpu:               6.8 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-9.37911850D-03 7.89061889D-03-5.24677672D-02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000093185   -0.000732942   -0.000154714
      2        6          -0.000005249    0.000311808   -0.000910157
      3        6          -0.003996201    0.000026105    0.002091056
      4        6           0.006442422    0.000561013   -0.006960362
      5        6          -0.003435292   -0.000993258    0.003530775
      6        1           0.000424071    0.000293209   -0.000008383
      7        1          -0.000755766   -0.000008131    0.000460477
      8        1          -0.000738845   -0.001129826    0.000581276
      9        6           0.015470875    0.004603674    0.001819215
     10        6          -0.003555043   -0.003248082   -0.001599407
     11        1          -0.002294886    0.000788498   -0.001557640
     12        1          -0.007118395   -0.001367997    0.002364469
     13        1          -0.000728459   -0.000736133    0.000064975
     14        6          -0.000180847   -0.000022123   -0.000068288
     15        1          -0.000015558   -0.000019711   -0.000027833
     16        6           0.000052386    0.000232096    0.000184762
     17        1          -0.000012744    0.000026160    0.000047450
     18        1           0.000023453    0.000090367    0.000001786
     19        6           0.000375881    0.001207313    0.000206206
     20        1           0.000141383    0.000117959   -0.000065664
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015470875 RMS     0.002885343
 Leave Link  716 at Wed Apr  4 10:39:47 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006217766 RMS     0.001601394
 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 = .14655D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00237   0.01402   0.01746   0.01889   0.01957
     Eigenvalues ---    0.02088   0.02119   0.02158   0.02289   0.02447
     Eigenvalues ---    0.02682   0.02767   0.03165   0.03595   0.04161
     Eigenvalues ---    0.04380   0.12792   0.14627   0.14973   0.15460
     Eigenvalues ---    0.15872   0.15980   0.16008   0.16019   0.16069
     Eigenvalues ---    0.16226   0.17249   0.18521   0.21906   0.22438
     Eigenvalues ---    0.23051   0.24032   0.24690   0.32591   0.33589
     Eigenvalues ---    0.33667   0.33887   0.33928   0.34084   0.34103
     Eigenvalues ---    0.34122   0.34382   0.34497   0.34847   0.34950
     Eigenvalues ---    0.35904   0.40200   0.40814   0.46240   0.47182
     Eigenvalues ---    0.48623   0.57418   0.705911000.000001000.00000
     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=-4.27821922D-03 EMin= 2.37142368D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.06593276 RMS(Int)=  0.00762601
 Iteration  2 RMS(Cart)=  0.00993992 RMS(Int)=  0.00093871
 Iteration  3 RMS(Cart)=  0.00014461 RMS(Int)=  0.00092642
 Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.00092642
 Iteration  1 RMS(Cart)=  0.00007387 RMS(Int)=  0.00003640
 Iteration  2 RMS(Cart)=  0.00004062 RMS(Int)=  0.00004065
 Iteration  3 RMS(Cart)=  0.00002233 RMS(Int)=  0.00004596
 Iteration  4 RMS(Cart)=  0.00001228 RMS(Int)=  0.00004950
 Iteration  5 RMS(Cart)=  0.00000675 RMS(Int)=  0.00005158
 Iteration  6 RMS(Cart)=  0.00000371 RMS(Int)=  0.00005277
 Iteration  7 RMS(Cart)=  0.00000204 RMS(Int)=  0.00005343
 Iteration  8 RMS(Cart)=  0.00000112 RMS(Int)=  0.00005380
 Iteration  9 RMS(Cart)=  0.00000062 RMS(Int)=  0.00005400
 ITry= 1 IFail=0 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68502   0.00036   0.00000  -0.00083  -0.00094   2.68408
    R2        2.83092  -0.00030   0.00000  -0.00203  -0.00203   2.82889
    R3        2.68612   0.00064   0.00000   0.00283   0.00273   2.68886
    R4        2.65055  -0.00055   0.00000  -0.00087  -0.00089   2.64966
    R5        2.07495  -0.00033   0.00000  -0.00048  -0.00048   2.07447
    R6        2.68921  -0.00034   0.00000  -0.00043  -0.00033   2.68887
    R7        2.07627  -0.00000   0.00000  -0.00067  -0.00067   2.07560
    R8        2.68438   0.00123   0.00000   0.00265   0.00276   2.68714
    R9        2.83626  -0.00033   0.00000  -0.00748  -0.00748   2.82878
   R10        2.07507  -0.00064   0.00000  -0.00162  -0.00162   2.07344
   R11        2.65171  -0.00092   0.00000  -0.00352  -0.00351   2.64820
   R12        2.55093  -0.00622   0.00000  -0.00919  -0.00919   2.54174
   R13        2.08083  -0.00054   0.00000  -0.00073  -0.00073   2.08010
   R14        2.07662  -0.00242   0.00000  -0.00689  -0.00689   2.06974
   R15        2.07345  -0.00069   0.00000  -0.00253  -0.00253   2.07092
   R16        2.07962  -0.00003   0.00000  -0.00005  -0.00005   2.07957
   R17        2.54079  -0.00042   0.00000  -0.00047  -0.00047   2.54033
   R18        2.07123  -0.00003   0.00000   0.00006   0.00006   2.07129
   R19        2.07177  -0.00008   0.00000  -0.00022  -0.00022   2.07155
   R20        2.07617  -0.00002   0.00000  -0.00003  -0.00003   2.07613
    A1        2.14714   0.00003   0.00000   0.00058   0.00067   2.14781
    A2        2.05525   0.00008   0.00000   0.00006  -0.00020   2.05505
    A3        2.08064  -0.00010   0.00000  -0.00043  -0.00033   2.08031
    A4        2.11000  -0.00012   0.00000  -0.00095  -0.00111   2.10889
    A5        2.08960   0.00015   0.00000   0.00145   0.00152   2.09112
    A6        2.08354  -0.00002   0.00000  -0.00044  -0.00038   2.08317
    A7        2.11779   0.00017   0.00000   0.00240   0.00245   2.12024
    A8        2.08686  -0.00003   0.00000  -0.00060  -0.00065   2.08621
    A9        2.07846  -0.00014   0.00000  -0.00167  -0.00172   2.07674
   A10        2.05217   0.00024   0.00000   0.00221   0.00080   2.05296
   A11        2.08846  -0.00272   0.00000  -0.01621  -0.01797   2.07049
   A12        2.13390   0.00287   0.00000   0.02694   0.02528   2.15918
   A13        2.08474   0.00107   0.00000   0.00832   0.00827   2.09301
   A14        2.11124  -0.00032   0.00000  -0.00140  -0.00130   2.10995
   A15        2.08720  -0.00075   0.00000  -0.00692  -0.00697   2.08023
   A16        2.18258   0.00544   0.00000   0.04705   0.04257   2.22515
   A17        2.01460  -0.00373   0.00000  -0.02168  -0.02617   1.98842
   A18        2.06898  -0.00060   0.00000   0.00480   0.00035   2.06933
   A19        2.13702   0.00063   0.00000   0.00937   0.00933   2.14635
   A20        2.12090  -0.00074   0.00000  -0.00862  -0.00865   2.11225
   A21        2.02525   0.00012   0.00000  -0.00068  -0.00071   2.02453
   A22        1.99682   0.00008   0.00000   0.00050   0.00050   1.99732
   A23        2.21019  -0.00011   0.00000  -0.00141  -0.00141   2.20878
   A24        2.07617   0.00003   0.00000   0.00091   0.00091   2.07708
   A25        2.14096  -0.00002   0.00000  -0.00047  -0.00047   2.14049
   A26        2.11579  -0.00003   0.00000   0.00001   0.00001   2.11581
   A27        2.02644   0.00005   0.00000   0.00045   0.00045   2.02689
   A28        2.11699   0.00010   0.00000   0.00226   0.00214   2.11914
   A29        2.07766   0.00007   0.00000  -0.00044  -0.00040   2.07726
   A30        2.08845  -0.00017   0.00000  -0.00172  -0.00168   2.08678
    D1       -3.13613  -0.00020   0.00000  -0.00408  -0.00396  -3.14009
    D2       -0.00496   0.00008   0.00000   0.00257   0.00245  -0.00251
    D3       -0.01314   0.00021   0.00000   0.00924   0.00937  -0.00378
    D4        3.11802   0.00049   0.00000   0.01589   0.01578   3.13380
    D5        3.13259   0.00017   0.00000   0.00598   0.00598   3.13857
    D6       -0.00938   0.00016   0.00000   0.00446   0.00446  -0.00492
    D7        0.00987  -0.00024   0.00000  -0.00754  -0.00754   0.00234
    D8       -3.13210  -0.00026   0.00000  -0.00906  -0.00906  -3.14116
    D9        0.01734  -0.00038   0.00000  -0.01381  -0.01368   0.00366
   D10       -3.11061  -0.00056   0.00000  -0.02192  -0.02203  -3.13263
   D11        3.14106   0.00002   0.00000  -0.00100  -0.00087   3.14018
   D12        0.01311  -0.00016   0.00000  -0.00911  -0.00922   0.00389
   D13       -0.03758   0.00105   0.00000   0.03094   0.03070  -0.00688
   D14        3.11732   0.00077   0.00000   0.01984   0.01935   3.13667
   D15        3.11441   0.00077   0.00000   0.02430   0.02431   3.13872
   D16       -0.01388   0.00050   0.00000   0.01320   0.01296  -0.00092
   D17        0.08184  -0.00209   0.00000  -0.06469  -0.06465   0.01719
   D18        3.08569   0.00121   0.00000   0.03999   0.03874   3.12444
   D19       -3.07300  -0.00182   0.00000  -0.05363  -0.05335  -3.12635
   D20       -0.06914   0.00149   0.00000   0.05105   0.05004  -0.01910
   D21        3.06273   0.00182   0.00000   0.06061   0.06097   3.12370
   D22       -0.07738   0.00194   0.00000   0.06005   0.06016  -0.01722
   D23        0.06271  -0.00110   0.00000  -0.04329  -0.04436   0.01835
   D24       -3.07741  -0.00098   0.00000  -0.04384  -0.04517  -3.12257
   D25        3.14159  -0.00424   0.00000   0.00000   0.00000  -3.14159
   D26       -0.20099   0.00204   0.00000   0.17587   0.17504  -0.02596
   D27       -0.14442  -0.00101   0.00000   0.10753   0.10784  -0.03658
   D28        2.79618   0.00527   0.00000   0.28339   0.28287   3.07905
   D29        0.02910  -0.00075   0.00000  -0.02178  -0.02200   0.00710
   D30       -3.12622  -0.00056   0.00000  -0.01362  -0.01360  -3.13982
   D31       -3.11101  -0.00063   0.00000  -0.02234  -0.02282  -3.13383
   D32        0.01686  -0.00044   0.00000  -0.01418  -0.01442   0.00244
   D33       -0.10390   0.00173   0.00000   0.07844   0.07914  -0.02477
   D34        3.03210   0.00366   0.00000   0.09498   0.09567   3.12777
   D35       -3.03878  -0.00443   0.00000  -0.09987  -0.10056  -3.13934
   D36        0.09722  -0.00250   0.00000  -0.08334  -0.08403   0.01319
   D37        0.00051  -0.00002   0.00000   0.00000   0.00000   0.00051
   D38       -3.14096  -0.00001   0.00000   0.00069   0.00069  -3.14027
   D39       -3.14148  -0.00004   0.00000  -0.00158  -0.00158   3.14012
   D40        0.00024  -0.00003   0.00000  -0.00089  -0.00089  -0.00065
         Item               Value     Threshold  Converged?
 Maximum Force            0.006218     0.000450     NO 
 RMS     Force            0.001466     0.000300     NO 
 Maximum Displacement     0.335129     0.001800     NO 
 RMS     Displacement     0.071821     0.001200     NO 
 Predicted change in Energy=-2.551613D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:39:47 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.181184   -1.418856    0.171733
      2          6           0       -0.514607   -0.894206   -0.949881
      3          6           0       -0.690961    0.488258   -1.103810
      4          6           0       -0.190428    1.412525   -0.144740
      5          6           0        0.517325    0.886705    0.970880
      6          1           0       -0.917642   -1.576080   -1.709942
      7          1           0       -1.228466    0.871003   -1.981871
      8          1           0        0.934127    1.566590    1.724487
      9          6           0       -0.395391    2.875934   -0.383933
     10          6           0       -0.000003    3.896500    0.397876
     11          1           0        0.521101    3.750808    1.350143
     12          1           0       -0.912108    3.105892   -1.328259
     13          1           0       -0.196496    4.936022    0.111956
     14          6           0        0.399807   -2.884392    0.384740
     15          1           0        0.959257   -3.133069    1.299173
     16          6           0       -0.016365   -3.880672   -0.416086
     17          1           0       -0.578638   -3.701109   -1.339663
     18          1           0        0.192213   -4.929264   -0.173933
     19          6           0        0.693507   -0.494982    1.124925
     20          1           0        1.242585   -0.877608    1.996203
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.420353   0.000000
     3  C    2.454533   1.402142   0.000000
     4  C    2.873147   2.464620   1.422890   0.000000
     5  C    2.463177   2.815289   2.433733   1.421974   0.000000
     6  H    2.184683   1.097763   2.163394   3.451153   3.912959
     7  H    3.445081   2.165770   1.098361   2.178489   3.430273
     8  H    3.448312   3.912364   3.435546   2.186863   1.097219
     9  C    4.368801   3.814244   2.511290   1.496926   2.574024
    10  C    5.323250   5.003212   3.787954   2.549672   3.107222
    11  H    5.313156   5.285731   4.258546   2.865051   2.889107
    12  H    4.890666   4.037568   2.636530   2.188385   3.500587
    13  H    6.366372   5.934665   4.637368   3.532840   4.200507
    14  C    1.496984   2.564801   3.844518   4.369465   3.818186
    15  H    2.194321   3.499004   4.648823   4.906026   4.057298
    16  C    2.538719   3.074437   4.473879   5.303005   4.993635
    17  H    2.840832   2.834561   4.197504   5.265720   5.252408
    18  H    3.527403   4.169339   5.567245   6.353390   5.936480
    19  C    1.422882   2.433873   2.801923   2.456008   1.401367
    20  H    2.179039   3.430366   3.900547   3.447009   2.165661
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.481688   0.000000
     8  H    5.010062   4.347153   0.000000
     9  C    4.674556   2.695768   2.815569   0.000000
    10  C    5.935831   4.040538   2.839186   1.345032   0.000000
    11  H    6.309504   4.738837   2.254225   2.147645   1.095257
    12  H    4.697507   2.349897   3.885524   1.100741   2.106310
    13  H    6.800503   4.687584   3.902773   2.128245   1.095886
    14  C    2.799114   4.728119   4.678853   5.865539   6.792681
    15  H    3.873208   5.619962   4.718932   6.385611   7.151738
    16  C    2.792402   5.147746   5.929431   6.767305   7.819668
    17  H    2.183525   4.662502   6.279023   6.648646   7.815211
    18  H    3.851616   6.239397   6.808125   7.830102   8.846357
    19  C    3.435265   3.900266   2.160428   3.850379   4.504961
    20  H    4.346258   4.998880   2.478524   4.736780   5.185632
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.105454   0.000000
    13  H    1.858167   2.436329   0.000000
    14  C    6.706161   6.367023   7.847857   0.000000
    15  H    6.897995   7.023535   8.237444   1.100461   0.000000
    16  C    7.851619   7.102569   8.834329   1.344282   2.110181
    17  H    7.998472   6.815174   8.766599   2.144282   3.106645
    18  H    8.818993   8.192419   9.877080   2.129956   2.446368
    19  C    4.255253   4.643534   5.595892   2.518614   2.657158
    20  H    4.728654   5.618098   6.278505   2.708186   2.377652
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096078   0.000000
    18  H    1.096215   1.860511   0.000000
    19  C    3.787022   4.239316   4.647708   0.000000
    20  H    4.052467   4.734661   4.714732   1.098642   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.44D-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        1.418998    0.241672    0.001254
      2          6           0        0.897532   -1.079492    0.002659
      3          6           0       -0.486211   -1.305874    0.005259
      4          6           0       -1.415414   -0.228327    0.014928
      5          6           0       -0.892100    1.093769    0.000253
      6          1           0        1.583114   -1.936836   -0.002124
      7          1           0       -0.866193   -2.336406    0.001604
      8          1           0       -1.574924    1.952568   -0.009978
      9          6           0       -2.878772   -0.542905   -0.005346
     10          6           0       -3.903548    0.328255   -0.000284
     11          1           0       -3.763130    1.413610    0.043039
     12          1           0       -3.103385   -1.619444   -0.052721
     13          1           0       -4.941879   -0.020970   -0.029874
     14          6           0        2.885811    0.540667   -0.003414
     15          1           0        3.131794    1.613278   -0.007010
     16          6           0        3.885992   -0.357513   -0.001514
     17          1           0        3.709174   -1.439224    0.003401
     18          1           0        4.935149   -0.039785   -0.004089
     19          6           0        0.490857    1.320160   -0.002181
     20          1           0        0.871407    2.350743   -0.011927
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.6375055           0.6828973           0.5952577
 Leave Link  202 at Wed Apr  4 10:39:47 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.6909056484 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=      5 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 Wed Apr  4 10:39:47 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:39:47 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:39:48 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    1.000000    0.000231    0.000056    0.000747 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.205366348650    
 Leave Link  401 at Wed Apr  4 10:39:48 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.298161431348    
 DIIS: error= 6.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.298161431348     IErMin= 1 ErrMin= 6.31D-03
 ErrMax= 6.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 2.68D-03
 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.31D-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=2.66D-03 MaxDP=5.00D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.307927062330     Delta-E=       -0.009765630982 Rises=F Damp=F
 DIIS: error= 9.65D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.307927062330     IErMin= 2 ErrMin= 9.65D-04
 ErrMax= 9.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-05 BMatP= 2.68D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03
 Coeff-Com: -0.124D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.123D+00 0.112D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.92D-04 MaxDP=7.47D-03 DE=-9.77D-03 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.308093738140     Delta-E=       -0.000166675809 Rises=F Damp=F
 DIIS: error= 2.36D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308093738140     IErMin= 3 ErrMin= 2.36D-04
 ErrMax= 2.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-06 BMatP= 4.13D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
 Coeff-Com: -0.526D-01 0.457D+00 0.596D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.525D-01 0.456D+00 0.597D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=8.03D-05 MaxDP=2.38D-03 DE=-1.67D-04 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.308097678199     Delta-E=       -0.000003940060 Rises=F Damp=F
 DIIS: error= 1.63D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308097678199     IErMin= 4 ErrMin= 1.63D-04
 ErrMax= 1.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 5.20D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03
 Coeff-Com: -0.179D-02 0.138D-02 0.398D+00 0.602D+00
 Coeff-En:   0.000D+00 0.000D+00 0.333D+00 0.667D+00
 Coeff:     -0.179D-02 0.138D-02 0.398D+00 0.602D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.48D-05 MaxDP=1.11D-03 DE=-3.94D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.308100686940     Delta-E=       -0.000003008741 Rises=F Damp=F
 DIIS: error= 2.48D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308100686940     IErMin= 5 ErrMin= 2.48D-05
 ErrMax= 2.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 2.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.762D-03-0.132D-01 0.160D+00 0.277D+00 0.574D+00
 Coeff:      0.762D-03-0.132D-01 0.160D+00 0.277D+00 0.574D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=6.87D-06 MaxDP=1.31D-04 DE=-3.01D-06 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.308107465046     Delta-E=       -0.000006778106 Rises=F Damp=F
 DIIS: error= 1.75D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308107465046     IErMin= 1 ErrMin= 1.75D-05
 ErrMax= 1.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.17D-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=6.87D-06 MaxDP=1.31D-04 DE=-6.78D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308107431458     Delta-E=        0.000000033588 Rises=F Damp=F
 DIIS: error= 3.20D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.308107465046     IErMin= 1 ErrMin= 1.75D-05
 ErrMax= 3.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 1.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.638D+00 0.362D+00
 Coeff:      0.638D+00 0.362D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=4.29D-06 MaxDP=6.93D-05 DE= 3.36D-08 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308107481293     Delta-E=       -0.000000049835 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308107481293     IErMin= 3 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.320D+00 0.190D+00 0.490D+00
 Coeff:      0.320D+00 0.190D+00 0.490D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.58D-07 MaxDP=9.40D-06 DE=-4.98D-08 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308107481515     Delta-E=       -0.000000000222 Rises=F Damp=F
 DIIS: error= 6.57D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308107481515     IErMin= 4 ErrMin= 6.57D-07
 ErrMax= 6.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 1.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.451D-01 0.306D-01 0.254D+00 0.670D+00
 Coeff:      0.451D-01 0.306D-01 0.254D+00 0.670D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=2.72D-06 DE=-2.22D-10 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.308107481534     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308107481534     IErMin= 5 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 1.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.635D-03 0.238D-02 0.101D+00 0.348D+00 0.548D+00
 Coeff:      0.635D-03 0.238D-02 0.101D+00 0.348D+00 0.548D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.90D-08 MaxDP=7.02D-07 DE=-1.90D-11 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.308107481540     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 4.80D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308107481540     IErMin= 6 ErrMin= 4.80D-08
 ErrMax= 4.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 1.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-02-0.323D-02 0.139D-01 0.713D-01 0.273D+00 0.651D+00
 Coeff:     -0.605D-02-0.323D-02 0.139D-01 0.713D-01 0.273D+00 0.651D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.14D-08 MaxDP=2.00D-07 DE=-5.80D-12 OVMax= 0.00D+00

 Cycle  12  Pass 1  IDiag  1:
 E= -382.308107481541     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.21D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.308107481541     IErMin= 7 ErrMin= 1.21D-08
 ErrMax= 1.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-15 BMatP= 1.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-02-0.158D-02 0.310D-02 0.210D-01 0.104D+00 0.299D+00
 Coeff-Com:  0.577D+00
 Coeff:     -0.281D-02-0.158D-02 0.310D-02 0.210D-01 0.104D+00 0.299D+00
 Coeff:      0.577D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.08D-09 MaxDP=6.16D-08 DE=-1.36D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308107482     A.U. after   12 cycles
            NFock= 12  Conv=0.31D-08     -V/T= 2.0172
 KE= 3.758471258001D+02 PE=-1.775993626713D+03 EE= 5.721474877829D+02
 Leave Link  502 at Wed Apr  4 10:39:54 2018, MaxMem=    52428800 cpu:              24.7 elap:               6.2
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:39:54 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:39:54 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:39:56 2018, MaxMem=    52428800 cpu:               6.5 elap:               1.6
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        = 5.88506420D-03-1.31132989D-03-7.85471831D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000435798    0.000320183    0.000537262
      2        6          -0.000225175    0.000213082   -0.000500002
      3        6          -0.000766223   -0.000307029    0.000635852
      4        6           0.002113916   -0.000799724   -0.001351029
      5        6          -0.001166939    0.001440751    0.000325265
      6        1           0.000045291    0.000060610    0.000138329
      7        1          -0.000215487    0.000117484   -0.000092407
      8        1          -0.000189869    0.000808158    0.000177919
      9        6           0.001047868    0.001372031   -0.000943987
     10        6          -0.000997136   -0.001496179    0.000284219
     11        1           0.000592998   -0.000729039    0.000496166
     12        1          -0.000651759    0.000080866    0.000517487
     13        1          -0.000033169    0.000268524   -0.000127147
     14        6          -0.000098389   -0.000221757    0.000122764
     15        1           0.000027723   -0.000068153   -0.000073863
     16        6          -0.000023139   -0.000075422    0.000022759
     17        1           0.000052068   -0.000032060    0.000043135
     18        1           0.000023124   -0.000015030   -0.000017184
     19        6           0.000083412   -0.000900534   -0.000208694
     20        1          -0.000054912   -0.000036762    0.000013156
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002113916 RMS     0.000624117
 Leave Link  716 at Wed Apr  4 10:39:56 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.003504254 RMS     0.000712997
 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 = .70961D-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=-2.55D-03 R= 8.85D-01
 TightC=F SS=  1.41D+00  RLast= 4.31D-01 DXNew= 3.1675D+00 1.2940D+00
 Trust test= 8.85D-01 RLast= 4.31D-01 DXMaxT set to 1.88D+00
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.01356   0.01744   0.01878   0.01956
     Eigenvalues ---    0.02094   0.02119   0.02158   0.02285   0.02429
     Eigenvalues ---    0.02678   0.02767   0.03165   0.03594   0.04161
     Eigenvalues ---    0.04409   0.12910   0.14982   0.15113   0.15489
     Eigenvalues ---    0.15900   0.16002   0.16015   0.16019   0.16074
     Eigenvalues ---    0.16237   0.17453   0.20456   0.21954   0.22499
     Eigenvalues ---    0.23313   0.24070   0.24704   0.32589   0.33594
     Eigenvalues ---    0.33670   0.33891   0.33937   0.34083   0.34103
     Eigenvalues ---    0.34133   0.34394   0.34496   0.34893   0.35150
     Eigenvalues ---    0.35951   0.40262   0.40832   0.46342   0.47185
     Eigenvalues ---    0.48654   0.57419   0.700491000.000001000.00000
     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=-3.41018174D-04 EMin= 2.37128983D-03
 Quartic linear search produced a step of  0.06426.
 Iteration  1 RMS(Cart)=  0.02633497 RMS(Int)=  0.00048106
 Iteration  2 RMS(Cart)=  0.00059930 RMS(Int)=  0.00010372
 Iteration  3 RMS(Cart)=  0.00000030 RMS(Int)=  0.00010372
 Iteration  1 RMS(Cart)=  0.00001238 RMS(Int)=  0.00000608
 Iteration  2 RMS(Cart)=  0.00000681 RMS(Int)=  0.00000679
 Iteration  3 RMS(Cart)=  0.00000375 RMS(Int)=  0.00000768
 Iteration  4 RMS(Cart)=  0.00000206 RMS(Int)=  0.00000827
 Iteration  5 RMS(Cart)=  0.00000114 RMS(Int)=  0.00000862
 Iteration  6 RMS(Cart)=  0.00000062 RMS(Int)=  0.00000882
 ITry= 1 IFail=0 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68408   0.00078  -0.00006   0.00258   0.00250   2.68657
    R2        2.82889   0.00041  -0.00013   0.00185   0.00172   2.83061
    R3        2.68886  -0.00018   0.00018  -0.00055  -0.00040   2.68846
    R4        2.64966   0.00010  -0.00006   0.00024   0.00018   2.64984
    R5        2.07447  -0.00015  -0.00003  -0.00062  -0.00065   2.07382
    R6        2.68887  -0.00010  -0.00002  -0.00154  -0.00154   2.68734
    R7        2.07560   0.00022  -0.00004   0.00127   0.00123   2.07683
    R8        2.68714  -0.00095   0.00018  -0.00086  -0.00066   2.68648
    R9        2.82878  -0.00052  -0.00048  -0.00013  -0.00061   2.82817
   R10        2.07344   0.00055  -0.00010   0.00131   0.00121   2.07465
   R11        2.64820   0.00069  -0.00023   0.00141   0.00119   2.64938
   R12        2.54174  -0.00123  -0.00059   0.00006  -0.00053   2.54121
   R13        2.08010  -0.00012  -0.00005  -0.00117  -0.00121   2.07888
   R14        2.06974   0.00081  -0.00044   0.00237   0.00193   2.07166
   R15        2.07092   0.00029  -0.00016   0.00129   0.00113   2.07205
   R16        2.07957  -0.00003  -0.00000  -0.00011  -0.00012   2.07945
   R17        2.54033   0.00005  -0.00003   0.00026   0.00023   2.54056
   R18        2.07129  -0.00007   0.00000  -0.00035  -0.00035   2.07094
   R19        2.07155   0.00001  -0.00001   0.00007   0.00005   2.07160
   R20        2.07613  -0.00000  -0.00000   0.00011   0.00010   2.07624
    A1        2.14781   0.00007   0.00004  -0.00020  -0.00014   2.14767
    A2        2.05505   0.00004  -0.00001   0.00086   0.00080   2.05585
    A3        2.08031  -0.00011  -0.00002  -0.00063  -0.00064   2.07967
    A4        2.10889   0.00001  -0.00007   0.00102   0.00093   2.10982
    A5        2.09112  -0.00005   0.00010  -0.00093  -0.00083   2.09029
    A6        2.08317   0.00004  -0.00002  -0.00007  -0.00009   2.08307
    A7        2.12024  -0.00051   0.00016  -0.00333  -0.00313   2.11711
    A8        2.08621   0.00031  -0.00004   0.00260   0.00254   2.08874
    A9        2.07674   0.00020  -0.00011   0.00073   0.00060   2.07734
   A10        2.05296   0.00081   0.00005   0.00391   0.00372   2.05669
   A11        2.07049   0.00237  -0.00115   0.01240   0.01091   2.08140
   A12        2.15918  -0.00317   0.00162  -0.01536  -0.01408   2.14510
   A13        2.09301  -0.00055   0.00053  -0.00413  -0.00362   2.08939
   A14        2.10995  -0.00017  -0.00008  -0.00056  -0.00060   2.10934
   A15        2.08023   0.00072  -0.00045   0.00469   0.00422   2.08445
   A16        2.22515  -0.00350   0.00274  -0.02001  -0.01769   2.20747
   A17        1.98842   0.00191  -0.00168   0.01109   0.00900   1.99742
   A18        2.06933   0.00161   0.00002   0.00934   0.00896   2.07829
   A19        2.14635  -0.00085   0.00060  -0.00784  -0.00725   2.13910
   A20        2.11225   0.00039  -0.00056   0.00444   0.00387   2.11612
   A21        2.02453   0.00046  -0.00005   0.00348   0.00343   2.02796
   A22        1.99732  -0.00001   0.00003  -0.00005  -0.00002   1.99730
   A23        2.20878   0.00019  -0.00009   0.00192   0.00183   2.21061
   A24        2.07708  -0.00018   0.00006  -0.00187  -0.00181   2.07527
   A25        2.14049   0.00003  -0.00003   0.00077   0.00074   2.14122
   A26        2.11581  -0.00000   0.00000  -0.00038  -0.00038   2.11543
   A27        2.02689  -0.00002   0.00003  -0.00039  -0.00036   2.02653
   A28        2.11914  -0.00018   0.00014  -0.00170  -0.00158   2.11756
   A29        2.07726   0.00005  -0.00003   0.00003   0.00001   2.07726
   A30        2.08678   0.00013  -0.00011   0.00169   0.00159   2.08836
    D1       -3.14009  -0.00004  -0.00025  -0.00306  -0.00333   3.13977
    D2       -0.00251   0.00003   0.00016   0.00126   0.00143  -0.00108
    D3       -0.00378   0.00009   0.00060   0.00322   0.00380   0.00003
    D4        3.13380   0.00016   0.00101   0.00754   0.00856  -3.14082
    D5        3.13857   0.00003   0.00038   0.00120   0.00158   3.14015
    D6       -0.00492   0.00007   0.00029   0.00338   0.00367  -0.00125
    D7        0.00234  -0.00010  -0.00048  -0.00517  -0.00565  -0.00332
    D8       -3.14116  -0.00005  -0.00058  -0.00298  -0.00356   3.13847
    D9        0.00366  -0.00007  -0.00088  -0.00307  -0.00397  -0.00031
   D10       -3.13263  -0.00020  -0.00142  -0.00770  -0.00909   3.14146
   D11        3.14018   0.00005  -0.00006   0.00295   0.00288  -3.14012
   D12        0.00389  -0.00007  -0.00059  -0.00167  -0.00224   0.00164
   D13       -0.00688   0.00016   0.00197   0.00466   0.00666  -0.00021
   D14        3.13667   0.00012   0.00124   0.00280   0.00411   3.14078
   D15        3.13872   0.00009   0.00156   0.00036   0.00192   3.14064
   D16       -0.00092   0.00005   0.00083  -0.00150  -0.00064  -0.00156
   D17        0.01719  -0.00041  -0.00415  -0.01233  -0.01654   0.00066
   D18        3.12444   0.00026   0.00249   0.01705   0.01976  -3.13898
   D19       -3.12635  -0.00037  -0.00343  -0.01048  -0.01399  -3.14034
   D20       -0.01910   0.00030   0.00322   0.01891   0.02231   0.00321
   D21        3.12370   0.00045   0.00392   0.01230   0.01622   3.13992
   D22       -0.01722   0.00042   0.00387   0.01240   0.01629  -0.00093
   D23        0.01835  -0.00039  -0.00285  -0.01932  -0.02206  -0.00370
   D24       -3.12257  -0.00041  -0.00290  -0.01923  -0.02198   3.13863
   D25       -3.14159  -0.00065   0.00000   0.00000   0.00000  -3.14159
   D26       -0.02596   0.00007   0.01125   0.01988   0.03108   0.00512
   D27       -0.03658   0.00016   0.00693   0.03175   0.03864   0.00206
   D28        3.07905   0.00088   0.01818   0.05163   0.06972  -3.13441
   D29        0.00710  -0.00020  -0.00141  -0.00495  -0.00632   0.00078
   D30       -3.13982  -0.00007  -0.00087  -0.00030  -0.00117  -3.14099
   D31       -3.13383  -0.00022  -0.00147  -0.00485  -0.00624  -3.14007
   D32        0.00244  -0.00010  -0.00093  -0.00021  -0.00109   0.00134
   D33       -0.02477   0.00060   0.00508   0.01874   0.02389  -0.00088
   D34        3.12777   0.00034   0.00615   0.00873   0.01494  -3.14048
   D35       -3.13934  -0.00014  -0.00646  -0.00194  -0.00846   3.13538
   D36        0.01319  -0.00041  -0.00540  -0.01195  -0.01741  -0.00422
   D37        0.00051  -0.00000   0.00000  -0.00155  -0.00155  -0.00104
   D38       -3.14027  -0.00005   0.00004  -0.00248  -0.00244   3.14048
   D39        3.14012   0.00004  -0.00010   0.00073   0.00063   3.14075
   D40       -0.00065  -0.00000  -0.00006  -0.00020  -0.00026  -0.00091
         Item               Value     Threshold  Converged?
 Maximum Force            0.003506     0.000450     NO 
 RMS     Force            0.000710     0.000300     NO 
 Maximum Displacement     0.104353     0.001800     NO 
 RMS     Displacement     0.026384     0.001200     NO 
 Predicted change in Energy=-1.796385D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:39:56 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.183530   -1.412739    0.166609
      2          6           0       -0.509141   -0.894278   -0.961469
      3          6           0       -0.686046    0.487100   -1.125067
      4          6           0       -0.181335    1.414533   -0.172471
      5          6           0        0.511887    0.896693    0.955493
      6          1           0       -0.912760   -1.581365   -1.716010
      7          1           0       -1.224066    0.866301   -2.005162
      8          1           0        0.915762    1.585229    1.709214
      9          6           0       -0.399251    2.878982   -0.390923
     10          6           0        0.012399    3.876895    0.410995
     11          1           0        0.568754    3.697248    1.338368
     12          1           0       -0.959032    3.124462   -1.305582
     13          1           0       -0.196336    4.925351    0.167177
     14          6           0        0.398293   -2.878101    0.390846
     15          1           0        0.953692   -3.121525    1.309081
     16          6           0       -0.014083   -3.880700   -0.404242
     17          1           0       -0.571853   -3.709187   -1.331854
     18          1           0        0.194231   -4.927230   -0.152986
     19          6           0        0.688440   -0.484475    1.119176
     20          1           0        1.226915   -0.863194    1.998808
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421674   0.000000
     3  C    2.456416   1.402236   0.000000
     4  C    2.870813   2.461824   1.422077   0.000000
     5  C    2.462444   2.815105   2.435475   1.421625   0.000000
     6  H    2.185072   1.097420   2.163137   3.448608   3.912457
     7  H    3.448469   2.167960   1.099011   2.178669   3.432191
     8  H    3.450160   3.912908   3.435815   2.184834   1.097858
     9  C    4.366846   3.817733   2.518395   1.496602   2.563684
    10  C    5.298041   4.991968   3.786557   2.537950   3.070435
    11  H    5.256747   5.247210   4.236518   2.838320   2.827178
    12  H    4.904996   4.058459   2.657590   2.193766   3.498431
    13  H    6.349463   5.936309   4.648417   3.527241   4.165706
    14  C    1.497896   2.566661   3.846864   4.368066   3.818481
    15  H    2.195072   3.500844   4.651451   4.905008   4.057868
    16  C    2.540818   3.078036   4.477589   5.302941   4.994898
    17  H    2.844235   2.839865   4.202931   5.267749   5.255529
    18  H    3.529009   4.172899   5.570889   6.352904   5.936979
    19  C    1.422671   2.435410   2.805316   2.455828   1.401994
    20  H    2.178900   3.431923   3.904012   3.447559   2.167250
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.484269   0.000000
     8  H    5.010286   4.346529   0.000000
     9  C    4.681265   2.708684   2.795287   0.000000
    10  C    5.930655   4.053435   2.784452   1.344752   0.000000
    11  H    6.275976   4.733673   2.172227   2.144071   1.096278
    12  H    4.723919   2.378854   3.869508   1.100098   2.111035
    13  H    6.811535   4.717115   3.843313   2.130793   1.096484
    14  C    2.799861   4.732171   4.682647   5.864404   6.766039
    15  H    3.873875   5.624019   4.723883   6.381735   7.118319
    16  C    2.795585   5.153739   5.933607   6.770659   7.800358
    17  H    2.188931   4.670527   6.284261   6.657260   7.805608
    18  H    3.855293   6.245568   6.811793   7.832355   8.824044
    19  C    3.435882   3.904326   2.164138   3.843997   4.469910
    20  H    4.346706   5.003022   2.485046   4.728542   5.144379
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106877   0.000000
    13  H    1.861528   2.448250   0.000000
    14  C    6.645455   6.383648   7.829270   0.000000
    15  H    6.829692   7.036145   8.208454   1.100400   0.000000
    16  C    7.797544   7.125843   8.826453   1.344405   2.109127
    17  H    7.955272   6.844660   8.771736   2.144663   3.105990
    18  H    8.760482   8.215123   9.865516   2.129865   2.444381
    19  C    4.189174   4.649521   5.563753   2.518749   2.657152
    20  H    4.654781   5.621277   6.236005   2.707768   2.377064
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.095895   0.000000
    18  H    1.096243   1.860172   0.000000
    19  C    3.787966   4.242011   4.647657   0.000000
    20  H    4.052169   4.735880   4.713073   1.098697   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.52D-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        1.414185    0.241413   -0.001767
      2          6           0        0.899091   -1.083666   -0.002478
      3          6           0       -0.483337   -1.318519   -0.002608
      4          6           0       -1.415235   -0.244336   -0.001776
      5          6           0       -0.900735    1.080922   -0.001629
      6          1           0        1.589615   -1.936606   -0.002224
      7          1           0       -0.859843   -2.351024   -0.003940
      8          1           0       -1.592671    1.933281   -0.002591
      9          6           0       -2.880804   -0.547511    0.001453
     10          6           0       -3.882753    0.349403    0.002594
     11          1           0       -3.706109    1.431355    0.002007
     12          1           0       -3.123700   -1.620439    0.008105
     13          1           0       -4.931761    0.030269    0.006051
     14          6           0        2.880372    0.547979    0.000693
     15          1           0        3.120929    1.621763   -0.000480
     16          6           0        3.886778   -0.343401    0.003871
     17          1           0        3.718204   -1.426252    0.005964
     18          1           0        4.933636   -0.018074    0.004443
     19          6           0        0.481466    1.315669   -0.001163
     20          1           0        0.857523    2.348005   -0.000482
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.6230336           0.6852890           0.5968212
 Leave Link  202 at Wed Apr  4 10:39:56 2018, MaxMem=    52428800 cpu:               0.0 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.9160673135 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=      5 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 Wed Apr  4 10:39:56 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:39:57 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:39:57 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
 Initial guess from the checkpoint file:  "PhCCCC.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000006   -0.000005   -0.000311 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=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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= -382.205411852361    
 Leave Link  401 at Wed Apr  4 10:39:57 2018, MaxMem=    52428800 cpu:               1.9 elap:               0.5
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 E= -382.307246313852    
 DIIS: error= 2.04D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.307246313852     IErMin= 1 ErrMin= 2.04D-03
 ErrMax= 2.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-04 BMatP= 3.19D-04
 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-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=8.27D-04 MaxDP=1.24D-02              OVMax= 0.00D+00

 Cycle   2  Pass 0  IDiag  1:
 E= -382.308236647288     Delta-E=       -0.000990333437 Rises=F Damp=F
 DIIS: error= 2.68D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308236647288     IErMin= 2 ErrMin= 2.68D-04
 ErrMax= 2.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 3.19D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03
 Coeff-Com: -0.105D+00 0.110D+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=1.19D-04 MaxDP=1.88D-03 DE=-9.90D-04 OVMax= 0.00D+00

 Cycle   3  Pass 0  IDiag  1:
 E= -382.308249304872     Delta-E=       -0.000012657584 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308249304872     IErMin= 3 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 4.31D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
 Coeff-Com: -0.613D-01 0.614D+00 0.448D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.612D-01 0.612D+00 0.449D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.90D-05 MaxDP=1.12D-03 DE=-1.27D-05 OVMax= 0.00D+00

 Cycle   4  Pass 0  IDiag  1:
 E= -382.308251842791     Delta-E=       -0.000002537918 Rises=F Damp=F
 DIIS: error= 6.63D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308251842791     IErMin= 4 ErrMin= 6.63D-05
 ErrMax= 6.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 2.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-02 0.237D-01 0.220D+00 0.760D+00
 Coeff:     -0.379D-02 0.237D-01 0.220D+00 0.760D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=3.06D-04 DE=-2.54D-06 OVMax= 0.00D+00

 Cycle   5  Pass 0  IDiag  1:
 E= -382.308252050068     Delta-E=       -0.000000207277 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308252050068     IErMin= 5 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 1.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.942D-03-0.179D-01 0.100D+00 0.432D+00 0.485D+00
 Coeff:      0.942D-03-0.179D-01 0.100D+00 0.432D+00 0.485D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=3.75D-06 MaxDP=6.54D-05 DE=-2.07D-07 OVMax= 0.00D+00

 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 Cycle   6  Pass 1  IDiag  1:
 E= -382.308258555638     Delta-E=       -0.000006505571 Rises=F Damp=F
 DIIS: error= 4.54D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308258555638     IErMin= 1 ErrMin= 4.54D-06
 ErrMax= 4.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.22D-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=3.75D-06 MaxDP=6.54D-05 DE=-6.51D-06 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308258552989     Delta-E=        0.000000002650 Rises=F Damp=F
 DIIS: error= 8.62D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -382.308258555638     IErMin= 1 ErrMin= 4.54D-06
 ErrMax= 8.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 1.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.621D+00 0.379D+00
 Coeff:      0.621D+00 0.379D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=2.40D-05 DE= 2.65D-09 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308258557426     Delta-E=       -0.000000004437 Rises=F Damp=F
 DIIS: error= 8.71D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -382.308258557426     IErMin= 3 ErrMin= 8.71D-07
 ErrMax= 8.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 1.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D+00 0.145D+00 0.668D+00
 Coeff:      0.187D+00 0.145D+00 0.668D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=2.95D-06 DE=-4.44D-09 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308258557456     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308258557456     IErMin= 4 ErrMin= 5.29D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.367D-01 0.403D-01 0.403D+00 0.520D+00
 Coeff:      0.367D-01 0.403D-01 0.403D+00 0.520D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=7.98D-08 MaxDP=1.66D-06 DE=-2.99D-11 OVMax= 0.00D+00

 Cycle  10  Pass 1  IDiag  1:
 E= -382.308258557462     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308258557462     IErMin= 5 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-13 BMatP= 1.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-02 0.330D-02 0.130D+00 0.266D+00 0.603D+00
 Coeff:     -0.350D-02 0.330D-02 0.130D+00 0.266D+00 0.603D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=2.40D-08 MaxDP=4.16D-07 DE=-5.91D-12 OVMax= 0.00D+00

 Cycle  11  Pass 1  IDiag  1:
 E= -382.308258557467     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308258557467     IErMin= 6 ErrMin= 2.27D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-14 BMatP= 7.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-02-0.734D-03 0.415D-01 0.102D+00 0.315D+00 0.546D+00
 Coeff:     -0.402D-02-0.734D-03 0.415D-01 0.102D+00 0.315D+00 0.546D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=5.98D-09 MaxDP=1.16D-07 DE=-5.34D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308258557     A.U. after   11 cycles
            NFock= 11  Conv=0.60D-08     -V/T= 2.0172
 KE= 3.758459513618D+02 PE=-1.776448841898D+03 EE= 5.723785646656D+02
 Leave Link  502 at Wed Apr  4 10:40:03 2018, MaxMem=    52428800 cpu:              21.9 elap:               5.5
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:40:03 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:40:03 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:40:04 2018, MaxMem=    52428800 cpu:               6.5 elap:               1.6
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        =-9.75080930D-04 3.56101403D-04 1.43262669D-03
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000359141   -0.000007291   -0.000132355
      2        6           0.000173973   -0.000180075    0.000261983
      3        6          -0.000009753   -0.000054998   -0.000114070
      4        6           0.000309503   -0.000299552    0.000661566
      5        6          -0.000014521    0.000107246   -0.000201457
      6        1           0.000005989   -0.000162047   -0.000096579
      7        1           0.000072269   -0.000188538    0.000251099
      8        1          -0.000133280   -0.000263252   -0.000070019
      9        6          -0.000015675    0.000709157    0.000610807
     10        6          -0.000289129   -0.000208355   -0.000358139
     11        1           0.000029222    0.000247478   -0.000288893
     12        1           0.000147888    0.000258465   -0.000319314
     13        1           0.000022502   -0.000196136    0.000112517
     14        6           0.000004118    0.000055570   -0.000166121
     15        1           0.000043717    0.000065649    0.000039503
     16        6           0.000048093    0.000133365    0.000086720
     17        1          -0.000017928    0.000060966   -0.000095203
     18        1          -0.000036622    0.000011483    0.000030815
     19        6           0.000025309   -0.000135053   -0.000184953
     20        1          -0.000006535    0.000045919   -0.000027907
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000709157 RMS     0.000218247
 Leave Link  716 at Wed Apr  4 10:40:04 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.000843975 RMS     0.000208110
 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 = .20895D-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= -1.51D-04 DEPred=-1.80D-04 R= 8.41D-01
 TightC=F SS=  1.41D+00  RLast= 1.13D-01 DXNew= 3.1675D+00 3.3867D-01
 Trust test= 8.41D-01 RLast= 1.13D-01 DXMaxT set to 1.88D+00
 ITU=  1  1  0
     Eigenvalues ---    0.00237   0.01389   0.01739   0.01858   0.01955
     Eigenvalues ---    0.02081   0.02120   0.02152   0.02283   0.02446
     Eigenvalues ---    0.02678   0.02757   0.03171   0.03628   0.04162
     Eigenvalues ---    0.04437   0.13001   0.14990   0.15123   0.15589
     Eigenvalues ---    0.15905   0.16006   0.16019   0.16044   0.16080
     Eigenvalues ---    0.16236   0.17535   0.21573   0.21965   0.22502
     Eigenvalues ---    0.23552   0.24055   0.24700   0.32620   0.33622
     Eigenvalues ---    0.33693   0.33893   0.34048   0.34090   0.34104
     Eigenvalues ---    0.34163   0.34437   0.34519   0.34801   0.35608
     Eigenvalues ---    0.36135   0.40613   0.41179   0.46271   0.47180
     Eigenvalues ---    0.48641   0.57432   0.696131000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     3    2
 RFO step:  Lambda=-1.69588328D-05.
 NNeg= 0 NGDIIS= 2 SimSw=  2.50D-03 Rises=F DC= -1.51D-04 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.1711691323D-02 NUsed= 2 OKEnD=T EnDIS=F
 InvSVX:  RCond= 1.43D-02 Info=           0 Equed=N FErr=  9.76D-16 BErr=  2.80D-17
 DidBck=F Rises=F RFO-DIIS coefs:    0.91717    0.08283
 Iteration  1 RMS(Cart)=  0.00479904 RMS(Int)=  0.00000940
 Iteration  2 RMS(Cart)=  0.00001280 RMS(Int)=  0.00000575
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000575
 Iteration  1 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000004
 ITry= 1 IFail=0 DXMaxC= 1.87D-02 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68657  -0.00059  -0.00021  -0.00100  -0.00120   2.68537
    R2        2.83061  -0.00033  -0.00014  -0.00066  -0.00081   2.82981
    R3        2.68846  -0.00013   0.00003  -0.00033  -0.00030   2.68816
    R4        2.64984  -0.00001  -0.00001  -0.00009  -0.00010   2.64974
    R5        2.07382   0.00017   0.00005   0.00035   0.00041   2.07423
    R6        2.68734   0.00028   0.00013   0.00066   0.00079   2.68812
    R7        2.07683  -0.00030  -0.00010  -0.00070  -0.00080   2.07603
    R8        2.68648  -0.00022   0.00005  -0.00095  -0.00090   2.68558
    R9        2.82817   0.00084   0.00005   0.00198   0.00203   2.83020
   R10        2.07465  -0.00026  -0.00010  -0.00042  -0.00052   2.07413
   R11        2.64938   0.00007  -0.00010   0.00032   0.00022   2.64960
   R12        2.54121  -0.00051   0.00004  -0.00091  -0.00086   2.54035
   R13        2.07888   0.00025   0.00010   0.00066   0.00076   2.07964
   R14        2.07166  -0.00027  -0.00016  -0.00041  -0.00057   2.07109
   R15        2.07205  -0.00022  -0.00009  -0.00051  -0.00061   2.07145
   R16        2.07945   0.00004   0.00001   0.00008   0.00009   2.07955
   R17        2.54056  -0.00016  -0.00002  -0.00022  -0.00024   2.54032
   R18        2.07094   0.00010   0.00003   0.00021   0.00024   2.07118
   R19        2.07160  -0.00001  -0.00000  -0.00002  -0.00002   2.07158
   R20        2.07624  -0.00004  -0.00001  -0.00014  -0.00014   2.07609
    A1        2.14767  -0.00014   0.00001  -0.00042  -0.00041   2.14726
    A2        2.05585   0.00004  -0.00007   0.00008   0.00001   2.05586
    A3        2.07967   0.00010   0.00005   0.00035   0.00040   2.08007
    A4        2.10982  -0.00011  -0.00008  -0.00058  -0.00066   2.10917
    A5        2.09029  -0.00002   0.00007  -0.00012  -0.00005   2.09024
    A6        2.08307   0.00014   0.00001   0.00070   0.00071   2.08378
    A7        2.11711   0.00028   0.00026   0.00089   0.00114   2.11825
    A8        2.08874  -0.00023  -0.00021  -0.00093  -0.00114   2.08761
    A9        2.07734  -0.00005  -0.00005   0.00004  -0.00001   2.07733
   A10        2.05669  -0.00034  -0.00031  -0.00072  -0.00102   2.05567
   A11        2.08140  -0.00033  -0.00090  -0.00088  -0.00177   2.07963
   A12        2.14510   0.00067   0.00117   0.00160   0.00279   2.14789
   A13        2.08939   0.00012   0.00030   0.00045   0.00075   2.09014
   A14        2.10934   0.00001   0.00005  -0.00008  -0.00003   2.10931
   A15        2.08445  -0.00013  -0.00035  -0.00037  -0.00072   2.08373
   A16        2.20747   0.00062   0.00147   0.00099   0.00247   2.20993
   A17        1.99742  -0.00011  -0.00075   0.00065  -0.00009   1.99734
   A18        2.07829  -0.00051  -0.00074  -0.00163  -0.00237   2.07592
   A19        2.13910   0.00024   0.00060   0.00096   0.00156   2.14065
   A20        2.11612  -0.00007  -0.00032  -0.00016  -0.00048   2.11565
   A21        2.02796  -0.00017  -0.00028  -0.00079  -0.00108   2.02688
   A22        1.99730   0.00002   0.00000  -0.00003  -0.00003   1.99727
   A23        2.21061  -0.00021  -0.00015  -0.00071  -0.00086   2.20975
   A24        2.07527   0.00018   0.00015   0.00074   0.00089   2.07616
   A25        2.14122  -0.00005  -0.00006  -0.00025  -0.00032   2.14091
   A26        2.11543   0.00001   0.00003   0.00009   0.00012   2.11555
   A27        2.02653   0.00004   0.00003   0.00017   0.00019   2.02673
   A28        2.11756   0.00013   0.00013   0.00042   0.00055   2.11811
   A29        2.07726  -0.00003  -0.00000   0.00006   0.00006   2.07732
   A30        2.08836  -0.00010  -0.00013  -0.00048  -0.00061   2.08775
    D1        3.13977   0.00003   0.00028   0.00172   0.00200  -3.14142
    D2       -0.00108   0.00001  -0.00012   0.00129   0.00117   0.00009
    D3        0.00003  -0.00001  -0.00031   0.00044   0.00013   0.00015
    D4       -3.14082  -0.00003  -0.00071   0.00001  -0.00071  -3.14153
    D5        3.14015  -0.00001  -0.00013   0.00225   0.00212  -3.14092
    D6       -0.00125  -0.00002  -0.00030   0.00193   0.00163   0.00038
    D7       -0.00332   0.00004   0.00047   0.00355   0.00402   0.00070
    D8        3.13847   0.00002   0.00030   0.00323   0.00353  -3.14119
    D9       -0.00031   0.00002   0.00033  -0.00005   0.00028  -0.00002
   D10        3.14146   0.00001   0.00075  -0.00064   0.00011   3.14157
   D11       -3.14012  -0.00003  -0.00024  -0.00128  -0.00152   3.14155
   D12        0.00164  -0.00003   0.00019  -0.00187  -0.00169  -0.00004
   D13       -0.00021   0.00001  -0.00055   0.00087   0.00031   0.00010
   D14        3.14078   0.00002  -0.00034   0.00128   0.00093  -3.14148
   D15        3.14064   0.00003  -0.00016   0.00130   0.00114  -3.14140
   D16       -0.00156   0.00004   0.00005   0.00171   0.00176   0.00021
   D17        0.00066  -0.00001   0.00137  -0.00250  -0.00113  -0.00047
   D18       -3.13898  -0.00005  -0.00164  -0.00050  -0.00216  -3.14115
   D19       -3.14034  -0.00002   0.00116  -0.00291  -0.00174   3.14110
   D20        0.00321  -0.00006  -0.00185  -0.00091  -0.00278   0.00043
   D21        3.13992   0.00003  -0.00134   0.00325   0.00191  -3.14136
   D22       -0.00093   0.00002  -0.00135   0.00288   0.00153   0.00060
   D23       -0.00370   0.00007   0.00183   0.00117   0.00298  -0.00073
   D24        3.13863   0.00006   0.00182   0.00080   0.00260   3.14124
   D25       -3.14159   0.00007  -0.00000   0.00000  -0.00000  -3.14159
   D26        0.00512  -0.00008  -0.00257  -0.00239  -0.00496   0.00016
   D27        0.00206   0.00004  -0.00320   0.00211  -0.00109   0.00097
   D28       -3.13441  -0.00012  -0.00578  -0.00028  -0.00605  -3.14046
   D29        0.00078  -0.00002   0.00052  -0.00166  -0.00114  -0.00036
   D30       -3.14099  -0.00001   0.00010  -0.00106  -0.00097   3.14123
   D31       -3.14007  -0.00004   0.00052  -0.00202  -0.00152  -3.14159
   D32        0.00134  -0.00003   0.00009  -0.00143  -0.00134   0.00000
   D33       -0.00088   0.00008  -0.00198   0.00285   0.00087  -0.00001
   D34       -3.14048  -0.00004  -0.00124  -0.00021  -0.00144   3.14127
   D35        3.13538   0.00024   0.00070   0.00534   0.00604   3.14142
   D36       -0.00422   0.00012   0.00144   0.00228   0.00373  -0.00049
   D37       -0.00104   0.00004   0.00013   0.00108   0.00120   0.00016
   D38        3.14048   0.00005   0.00020   0.00139   0.00159  -3.14112
   D39        3.14075   0.00003  -0.00005   0.00075   0.00070   3.14145
   D40       -0.00091   0.00004   0.00002   0.00106   0.00108   0.00017
         Item               Value     Threshold  Converged?
 Maximum Force            0.000844     0.000450     NO 
 RMS     Force            0.000209     0.000300     YES
 Maximum Displacement     0.018718     0.001800     NO 
 RMS     Displacement     0.004798     0.001200     NO 
 Predicted change in Energy=-8.481026D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:40:04 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.181970   -1.414154    0.168499
      2          6           0       -0.511306   -0.895257   -0.958205
      3          6           0       -0.687512    0.486337   -1.120265
      4          6           0       -0.181415    1.414042   -0.168048
      5          6           0        0.511489    0.894948    0.958936
      6          1           0       -0.915209   -1.582052   -1.713175
      7          1           0       -1.226882    0.865374   -1.999076
      8          1           0        0.915323    1.581705    1.713901
      9          6           0       -0.398509    2.879167   -0.390128
     10          6           0        0.012056    3.880554    0.407236
     11          1           0        0.568751    3.707154    1.335236
     12          1           0       -0.953823    3.123114   -1.308396
     13          1           0       -0.196255    4.927394    0.157623
     14          6           0        0.398328   -2.879253    0.390058
     15          1           0        0.952406   -3.123756    1.308862
     16          6           0       -0.012054   -3.879958   -0.408227
     17          1           0       -0.567848   -3.706002   -1.336717
     18          1           0        0.195529   -4.927084   -0.158908
     19          6           0        0.687852   -0.486556    1.120962
     20          1           0        1.227107   -0.865715    1.999831
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421038   0.000000
     3  C    2.455357   1.402182   0.000000
     4  C    2.871238   2.462933   1.422494   0.000000
     5  C    2.462789   2.815382   2.434675   1.421150   0.000000
     6  H    2.184648   1.097635   2.163706   3.449993   3.912949
     7  H    3.446665   2.166860   1.098589   2.178693   3.431128
     8  H    3.449818   3.912897   3.435318   2.184646   1.097583
     9  C    4.368252   3.818601   2.518384   1.497678   2.566163
    10  C    5.302811   4.994669   3.787264   2.540092   3.076955
    11  H    5.266752   5.254387   4.240442   2.842705   2.837848
    12  H    4.904900   4.057802   2.656860   2.194979   3.500379
    13  H    6.352826   5.936968   4.647291   3.528445   4.171765
    14  C    1.497469   2.565441   3.845428   4.368062   3.818510
    15  H    2.194707   3.499751   4.650028   4.904939   4.057936
    16  C    2.539773   3.075739   4.475240   5.302151   4.994293
    17  H    2.842617   2.836681   4.199629   5.265926   5.253926
    18  H    3.528180   4.170626   5.568581   6.352327   5.936789
    19  C    1.422512   2.434739   2.803791   2.455493   1.402109
    20  H    2.178732   3.431171   3.902411   3.446872   2.166912
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483702   0.000000
     8  H    5.010494   4.346075   0.000000
     9  C    4.681870   2.707449   2.799375   0.000000
    10  C    5.932624   4.051743   2.794275   1.344295   0.000000
    11  H    6.282567   4.734728   2.186557   2.144303   1.095976
    12  H    4.722703   2.376760   3.873491   1.100500   2.109510
    13  H    6.810996   4.713125   3.853731   2.129829   1.096163
    14  C    2.798517   4.729852   4.681878   5.865410   6.770856
    15  H    3.872666   5.621825   4.723007   6.383308   7.124434
    16  C    2.792660   5.150222   5.932387   6.770188   7.803276
    17  H    2.184844   4.665890   6.282190   6.655010   7.805992
    18  H    3.852106   6.241958   6.811009   7.832235   8.827722
    19  C    3.435440   3.902379   2.163567   3.845993   4.476355
    20  H    4.346155   5.000999   2.483713   4.730610   5.151678
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106144   0.000000
    13  H    1.860375   2.445107   0.000000
    14  C    6.656062   6.382904   7.832706   0.000000
    15  H    6.841726   7.036131   8.213756   1.100448   0.000000
    16  C    7.806489   7.123219   8.827432   1.344278   2.109602
    17  H    7.961538   6.840073   8.769644   2.144473   3.106328
    18  H    8.770509   8.212674   9.867341   2.129813   2.445241
    19  C    4.200869   4.650440   5.569607   2.518540   2.657089
    20  H    4.667574   5.622418   6.243380   2.707873   2.377319
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096021   0.000000
    18  H    1.096232   1.860382   0.000000
    19  C    3.787277   4.240496   4.647445   0.000000
    20  H    4.052150   4.735151   4.713706   1.098621   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.25D-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        1.415217    0.241722    0.000130
      2          6           0        0.899681   -1.082503    0.000191
      3          6           0       -0.482968   -1.315736    0.000030
      4          6           0       -1.415115   -0.241217   -0.000323
      5          6           0       -0.899406    1.083060    0.000088
      6          1           0        1.589949   -1.935927    0.000282
      7          1           0       -0.859359   -2.347834    0.000193
      8          1           0       -1.589638    1.936446    0.000055
      9          6           0       -2.881209   -0.547169    0.000102
     10          6           0       -3.886584    0.345216   -0.000147
     11          1           0       -3.716228    1.427871   -0.000702
     12          1           0       -3.122238   -1.620950    0.000834
     13          1           0       -4.933783    0.021261   -0.000097
     14          6           0        2.881269    0.546851    0.000073
     15          1           0        3.122787    1.620469    0.000704
     16          6           0        3.885996   -0.346237   -0.000337
     17          1           0        3.715137   -1.428858   -0.000832
     18          1           0        4.933459   -0.022903    0.000106
     19          6           0        0.483160    1.316344    0.000092
     20          1           0        0.859667    2.348434    0.000063
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.6271763           0.6848511           0.5965569
 Leave Link  202 at Wed Apr  4 10:40:04 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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       445.8920764102 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=      5 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 Wed Apr  4 10:40:05 2018, MaxMem=    52428800 cpu:               0.2 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/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=    60
 NBsUse=    60 1.00D-06 EigRej= -1.00D+00 NBFU=    60
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 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 Wed Apr  4 10:40:05 2018, MaxMem=    52428800 cpu:               0.8 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr  4 10:40:05 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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    0.000029 Ang=  -0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Wed Apr  4 10:40:05 2018, MaxMem=    52428800 cpu:               0.4 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
 Keep R1 ints in memory in canonical form, NReq=5212687.
 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.
 Two-electron integral symmetry not used.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=    52428800 LenX=    50744673 LenY=    50740632
 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.

 Cycle   1  Pass 1  IDiag  1:
 E= -382.308245492882    
 DIIS: error= 2.36D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -382.308245492882     IErMin= 1 ErrMin= 2.36D-04
 ErrMax= 2.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 7.91D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.504 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.28D-03              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 E= -382.308265955542     Delta-E=       -0.000020462660 Rises=F Damp=F
 DIIS: error= 4.06D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -382.308265955542     IErMin= 2 ErrMin= 4.06D-05
 ErrMax= 4.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 7.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.708D-01 0.107D+01
 Coeff:     -0.708D-01 0.107D+01
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=2.15D-05 MaxDP=5.15D-04 DE=-2.05D-05 OVMax= 0.00D+00

 Cycle   3  Pass 1  IDiag  1:
 E= -382.308265858337     Delta-E=        0.000000097205 Rises=F Damp=F
 DIIS: error= 8.93D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -382.308265955542     IErMin= 2 ErrMin= 4.06D-05
 ErrMax= 8.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 1.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.592D-01 0.690D+00 0.369D+00
 Coeff:     -0.592D-01 0.690D+00 0.369D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=3.74D-04 DE= 9.72D-08 OVMax= 0.00D+00

 Cycle   4  Pass 1  IDiag  1:
 E= -382.308266285499     Delta-E=       -0.000000427162 Rises=F Damp=F
 DIIS: error= 7.67D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -382.308266285499     IErMin= 4 ErrMin= 7.67D-06
 ErrMax= 7.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 1.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-01 0.154D+00 0.118D+00 0.742D+00
 Coeff:     -0.144D-01 0.154D+00 0.118D+00 0.742D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=3.33D-05 DE=-4.27D-07 OVMax= 0.00D+00

 Cycle   5  Pass 1  IDiag  1:
 E= -382.308266287793     Delta-E=       -0.000000002294 Rises=F Damp=F
 DIIS: error= 5.49D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -382.308266287793     IErMin= 5 ErrMin= 5.49D-06
 ErrMax= 5.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 2.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.470D-03-0.276D-02 0.185D-01 0.432D+00 0.552D+00
 Coeff:     -0.470D-03-0.276D-02 0.185D-01 0.432D+00 0.552D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=7.68D-07 MaxDP=2.04D-05 DE=-2.29D-09 OVMax= 0.00D+00

 Cycle   6  Pass 1  IDiag  1:
 E= -382.308266289129     Delta-E=       -0.000000001336 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -382.308266289129     IErMin= 6 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 1.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.796D-03-0.117D-01-0.944D-03 0.131D+00 0.235D+00 0.646D+00
 Coeff:      0.796D-03-0.117D-01-0.944D-03 0.131D+00 0.235D+00 0.646D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=3.01D-06 DE=-1.34D-09 OVMax= 0.00D+00

 Cycle   7  Pass 1  IDiag  1:
 E= -382.308266289172     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 3.49D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -382.308266289172     IErMin= 7 ErrMin= 3.49D-07
 ErrMax= 3.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-12 BMatP= 3.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.529D-03-0.669D-02-0.270D-02 0.288D-01 0.772D-01 0.373D+00
 Coeff-Com:  0.530D+00
 Coeff:      0.529D-03-0.669D-02-0.270D-02 0.288D-01 0.772D-01 0.373D+00
 Coeff:      0.530D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=7.62D-08 MaxDP=1.48D-06 DE=-4.26D-11 OVMax= 0.00D+00

 Cycle   8  Pass 1  IDiag  1:
 E= -382.308266289183     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 9.48D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -382.308266289183     IErMin= 8 ErrMin= 9.48D-08
 ErrMax= 9.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-13 BMatP= 8.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-03-0.225D-02-0.128D-02 0.860D-03 0.153D-01 0.125D+00
 Coeff-Com:  0.276D+00 0.586D+00
 Coeff:      0.193D-03-0.225D-02-0.128D-02 0.860D-03 0.153D-01 0.125D+00
 Coeff:      0.276D+00 0.586D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=2.00D-08 MaxDP=4.90D-07 DE=-1.09D-11 OVMax= 0.00D+00

 Cycle   9  Pass 1  IDiag  1:
 E= -382.308266289185     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.65D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -382.308266289185     IErMin= 9 ErrMin= 2.65D-08
 ErrMax= 2.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-14 BMatP= 6.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.576D-04-0.632D-03-0.420D-03-0.163D-02 0.203D-02 0.351D-01
 Coeff-Com:  0.971D-01 0.285D+00 0.583D+00
 Coeff:      0.576D-04-0.632D-03-0.420D-03-0.163D-02 0.203D-02 0.351D-01
 Coeff:      0.971D-01 0.285D+00 0.583D+00
 Gap=     0.190 Goal=   None    Shift=    0.000
 RMSDP=5.93D-09 MaxDP=1.40D-07 DE=-1.93D-12 OVMax= 0.00D+00

 SCF Done:  E(RB3LYP) =  -382.308266289     A.U. after    9 cycles
            NFock=  9  Conv=0.59D-08     -V/T= 2.0172
 KE= 3.758474078011D+02 PE=-1.776399951363D+03 EE= 5.723522008628D+02
 Leave Link  502 at Wed Apr  4 10:40:11 2018, MaxMem=    52428800 cpu:              24.9 elap:               6.3
 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe)
 ... and contract with generalized density number  0.
 Compute integral first derivatives.
 Leave Link  701 at Wed Apr  4 10:40:11 2018, MaxMem=    52428800 cpu:               0.5 elap:               0.2
 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr  4 10:40:11 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe)
 Integral derivatives from FoFJK, PRISM(SPDF).
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 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 IDoP0=0 IntGTp=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
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr  4 10:40:13 2018, MaxMem=    52428800 cpu:               6.5 elap:               1.7
 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe)
 Dipole        = 9.17466416D-05-1.01649327D-04 1.23631844D-04
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000072898    0.000010247    0.000081042
      2        6          -0.000037909    0.000064060   -0.000080898
      3        6           0.000023121    0.000010423    0.000009721
      4        6          -0.000167323    0.000011812   -0.000077862
      5        6           0.000058116    0.000088519   -0.000003998
      6        1           0.000002238    0.000037729    0.000019843
      7        1          -0.000016946    0.000019088   -0.000040929
      8        1           0.000006456    0.000000336    0.000020970
      9        6           0.000001473   -0.000013690   -0.000009122
     10        6           0.000030377   -0.000103951   -0.000001651
     11        1           0.000018830    0.000010782    0.000022708
     12        1           0.000038620   -0.000041026    0.000023624
     13        1          -0.000023256    0.000048170    0.000003588
     14        6           0.000002569   -0.000036818    0.000054390
     15        1           0.000002159   -0.000004427   -0.000011569
     16        6          -0.000016669   -0.000025054    0.000001500
     17        1           0.000011658    0.000002951    0.000013630
     18        1           0.000009948    0.000000009   -0.000013189
     19        6          -0.000021277   -0.000078071   -0.000033426
     20        1           0.000004919   -0.000001088    0.000021629
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000167323 RMS     0.000042547
 Leave Link  716 at Wed Apr  4 10:40:13 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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     0.000145158 RMS     0.000033214
 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 = .33349D-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= -7.73D-06 DEPred=-8.48D-06 R= 9.12D-01
 TightC=F SS=  1.41D+00  RLast= 1.62D-02 DXNew= 3.1675D+00 4.8741D-02
 Trust test= 9.12D-01 RLast= 1.62D-02 DXMaxT set to 1.88D+00
 ITU=  1  1  1  0
     Eigenvalues ---    0.00238   0.01409   0.01740   0.01874   0.01957
     Eigenvalues ---    0.02091   0.02121   0.02156   0.02282   0.02461
     Eigenvalues ---    0.02677   0.02766   0.03186   0.03535   0.04167
     Eigenvalues ---    0.04443   0.13022   0.14987   0.15076   0.15514
     Eigenvalues ---    0.15899   0.16000   0.16018   0.16029   0.16073
     Eigenvalues ---    0.16236   0.17624   0.21715   0.21982   0.22515
     Eigenvalues ---    0.23653   0.24066   0.24841   0.32610   0.33631
     Eigenvalues ---    0.33715   0.33891   0.34069   0.34091   0.34105
     Eigenvalues ---    0.34188   0.34411   0.34575   0.34702   0.35842
     Eigenvalues ---    0.37020   0.40677   0.42637   0.46867   0.47353
     Eigenvalues ---    0.48644   0.57501   0.693881000.000001000.00000
     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/Sim-DIIS IScMMF=       -3 using points:     4    3    2
 RFO step:  Lambda=-3.98286904D-07.
 NNeg= 0 NGDIIS= 3 SimSw=  2.50D-01 Rises=F DC= -7.73D-06 SmlDif=  1.00D-05
 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj=  3.0
 RMS Error=  0.3186632076D-03 NUsed= 3 OKEnD=F EnDIS=F
 InvSVX:  RCond= 6.67D-05 Info=           0 Equed=N FErr=  1.51D-15 BErr=  1.02D-16
 DidBck=F Rises=F RFO-DIIS coefs:    0.90560    0.07031    0.02409
 Iteration  1 RMS(Cart)=  0.00055868 RMS(Int)=  0.00000151
 Iteration  2 RMS(Cart)=  0.00000024 RMS(Int)=  0.00000150
 Iteration  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 1.55D-03 DCOld= 1.00D+10 DXMaxT= 1.88D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68537   0.00015   0.00005   0.00023   0.00028   2.68566
    R2        2.82981   0.00007   0.00003   0.00013   0.00016   2.82997
    R3        2.68816  -0.00005   0.00004  -0.00014  -0.00011   2.68805
    R4        2.64974  -0.00000   0.00001  -0.00002  -0.00001   2.64973
    R5        2.07423  -0.00004  -0.00002  -0.00006  -0.00009   2.07414
    R6        2.68812  -0.00004  -0.00004  -0.00005  -0.00009   2.68804
    R7        2.07603   0.00005   0.00005   0.00006   0.00011   2.07614
    R8        2.68558   0.00004   0.00010  -0.00000   0.00010   2.68568
    R9        2.83020  -0.00011  -0.00018  -0.00002  -0.00020   2.83000
   R10        2.07413   0.00002   0.00002  -0.00001   0.00001   2.07415
   R11        2.64960   0.00004  -0.00005   0.00013   0.00008   2.64969
   R12        2.54035  -0.00001   0.00009  -0.00010  -0.00000   2.54035
   R13        2.07964  -0.00005  -0.00004  -0.00007  -0.00011   2.07953
   R14        2.07109   0.00003   0.00001   0.00003   0.00003   2.07113
   R15        2.07145   0.00005   0.00003   0.00008   0.00011   2.07156
   R16        2.07955  -0.00001  -0.00001  -0.00001  -0.00002   2.07953
   R17        2.54032   0.00001   0.00002  -0.00000   0.00001   2.54033
   R18        2.07118  -0.00002  -0.00001  -0.00002  -0.00004   2.07114
   R19        2.07158  -0.00000   0.00000  -0.00001  -0.00000   2.07157
   R20        2.07609   0.00002   0.00001   0.00004   0.00005   2.07615
    A1        2.14726   0.00006   0.00004   0.00013   0.00017   2.14742
    A2        2.05586  -0.00002  -0.00002  -0.00004  -0.00006   2.05580
    A3        2.08007  -0.00003  -0.00002  -0.00008  -0.00011   2.07996
    A4        2.10917   0.00003   0.00004   0.00009   0.00013   2.10930
    A5        2.09024   0.00000   0.00002  -0.00001   0.00002   2.09026
    A6        2.08378  -0.00003  -0.00006  -0.00008  -0.00015   2.08363
    A7        2.11825  -0.00004  -0.00003  -0.00013  -0.00016   2.11809
    A8        2.08761   0.00002   0.00005   0.00004   0.00008   2.08769
    A9        2.07733   0.00002  -0.00001   0.00009   0.00008   2.07741
   A10        2.05567   0.00004   0.00001   0.00011   0.00012   2.05579
   A11        2.07963   0.00007  -0.00010   0.00042   0.00033   2.07996
   A12        2.14789  -0.00011   0.00008  -0.00053  -0.00045   2.14743
   A13        2.09014   0.00001   0.00002   0.00008   0.00009   2.09023
   A14        2.10931  -0.00000   0.00002  -0.00002  -0.00001   2.10931
   A15        2.08373  -0.00001  -0.00003  -0.00005  -0.00009   2.08365
   A16        2.20993  -0.00006   0.00019  -0.00030  -0.00011   2.20982
   A17        1.99734  -0.00000  -0.00021   0.00007  -0.00014   1.99720
   A18        2.07592   0.00006   0.00001   0.00024   0.00025   2.07616
   A19        2.14065   0.00002   0.00003   0.00009   0.00011   2.14077
   A20        2.11565  -0.00000  -0.00005   0.00002  -0.00002   2.11562
   A21        2.02688  -0.00001   0.00002  -0.00011  -0.00009   2.02679
   A22        1.99727   0.00000   0.00000   0.00001   0.00002   1.99729
   A23        2.20975   0.00001   0.00004  -0.00001   0.00003   2.20978
   A24        2.07616  -0.00001  -0.00004  -0.00000  -0.00005   2.07612
   A25        2.14091  -0.00001   0.00001  -0.00008  -0.00007   2.14084
   A26        2.11555   0.00001  -0.00000   0.00007   0.00006   2.11561
   A27        2.02673  -0.00000  -0.00001   0.00001   0.00000   2.02673
   A28        2.11811  -0.00001  -0.00001  -0.00001  -0.00002   2.11809
   A29        2.07732   0.00001  -0.00001   0.00006   0.00006   2.07738
   A30        2.08775  -0.00000   0.00002  -0.00005  -0.00003   2.08772
    D1       -3.14142  -0.00001  -0.00011  -0.00009  -0.00020   3.14157
    D2        0.00009  -0.00000  -0.00014   0.00005  -0.00010  -0.00001
    D3        0.00015  -0.00000  -0.00010  -0.00006  -0.00016  -0.00001
    D4       -3.14153  -0.00000  -0.00014   0.00008  -0.00006  -3.14158
    D5       -3.14092  -0.00001  -0.00024  -0.00052  -0.00075   3.14151
    D6        0.00038   0.00000  -0.00024  -0.00022  -0.00047  -0.00009
    D7        0.00070  -0.00001  -0.00024  -0.00055  -0.00080  -0.00010
    D8       -3.14119   0.00000  -0.00025  -0.00026  -0.00051   3.14149
    D9       -0.00002   0.00000   0.00007  -0.00007  -0.00000  -0.00003
   D10        3.14157  -0.00000   0.00021  -0.00021  -0.00000   3.14157
   D11        3.14155   0.00000   0.00007  -0.00004   0.00004   3.14158
   D12       -0.00004   0.00000   0.00021  -0.00017   0.00004  -0.00000
   D13        0.00010  -0.00000  -0.00019   0.00014  -0.00005   0.00005
   D14       -3.14148  -0.00000  -0.00019   0.00009  -0.00010  -3.14157
   D15       -3.14140  -0.00001  -0.00015  -0.00000  -0.00016  -3.14156
   D16        0.00021  -0.00001  -0.00015  -0.00005  -0.00020   0.00001
   D17       -0.00047   0.00001   0.00050  -0.00009   0.00042  -0.00005
   D18       -3.14115  -0.00001  -0.00027  -0.00029  -0.00057   3.14147
   D19        3.14110   0.00001   0.00050  -0.00004   0.00046   3.14157
   D20        0.00043  -0.00001  -0.00028  -0.00024  -0.00052  -0.00009
   D21       -3.14136  -0.00001  -0.00057   0.00038  -0.00019  -3.14155
   D22        0.00060  -0.00002  -0.00054  -0.00004  -0.00058   0.00002
   D23       -0.00073   0.00002   0.00025   0.00059   0.00084   0.00011
   D24        3.14124   0.00001   0.00028   0.00017   0.00045  -3.14150
   D25       -3.14159   0.00001   0.00000   0.00000  -0.00000   3.14159
   D26        0.00016   0.00001  -0.00028   0.00011  -0.00017  -0.00001
   D27        0.00097  -0.00001  -0.00083  -0.00021  -0.00104  -0.00007
   D28       -3.14046  -0.00002  -0.00111  -0.00010  -0.00121   3.14151
   D29       -0.00036   0.00001   0.00026   0.00012   0.00038   0.00002
   D30        3.14123   0.00001   0.00012   0.00026   0.00038  -3.14158
   D31       -3.14159   0.00000   0.00029  -0.00030  -0.00001   3.14159
   D32        0.00000   0.00000   0.00015  -0.00016  -0.00001  -0.00001
   D33       -0.00001   0.00000  -0.00066   0.00064  -0.00001  -0.00002
   D34        3.14127   0.00001  -0.00022   0.00045   0.00022   3.14149
   D35        3.14142   0.00001  -0.00037   0.00053   0.00016   3.14158
   D36       -0.00049   0.00002   0.00007   0.00033   0.00040  -0.00009
   D37        0.00016  -0.00000  -0.00008  -0.00007  -0.00015   0.00001
   D38       -3.14112  -0.00002  -0.00009  -0.00039  -0.00048   3.14159
   D39        3.14145   0.00001  -0.00008   0.00023   0.00015  -3.14159
   D40        0.00017  -0.00001  -0.00010  -0.00009  -0.00018  -0.00002
         Item               Value     Threshold  Converged?
 Maximum Force            0.000145     0.000450     YES
 RMS     Force            0.000033     0.000300     YES
 Maximum Displacement     0.001551     0.001800     YES
 RMS     Displacement     0.000559     0.001200     YES
 Predicted change in Energy=-1.986429D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.421          -DE/DX =    0.0001              !
 ! R2    R(1,14)                 1.4975         -DE/DX =    0.0001              !
 ! R3    R(1,19)                 1.4225         -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)                  1.4225         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.0986         -DE/DX =    0.0                 !
 ! R8    R(4,5)                  1.4211         -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)                 1.4021         -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)                1.096          -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)                1.0986         -DE/DX =    0.0                 !
 ! A1    A(2,1,14)             123.0287         -DE/DX =    0.0001              !
 ! A2    A(2,1,19)             117.7922         -DE/DX =    0.0                 !
 ! A3    A(14,1,19)            119.1791         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              120.8464         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.7618         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              119.3919         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              121.3669         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              119.611          -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.0221         -DE/DX =    0.0                 !
 ! A10   A(3,4,5)              117.781          -DE/DX =    0.0                 !
 ! A11   A(3,4,9)              119.1541         -DE/DX =    0.0001              !
 ! A12   A(5,4,9)              123.0649         -DE/DX =   -0.0001              !
 ! A13   A(4,5,8)              119.7562         -DE/DX =    0.0                 !
 ! A14   A(4,5,19)             120.8547         -DE/DX =    0.0                 !
 ! A15   A(8,5,19)             119.389          -DE/DX =    0.0                 !
 ! A16   A(4,9,10)             126.6197         -DE/DX =   -0.0001              !
 ! A17   A(4,9,12)             114.4389         -DE/DX =    0.0                 !
 ! A18   A(10,9,12)            118.9414         -DE/DX =    0.0001              !
 ! A19   A(9,10,11)            122.6505         -DE/DX =    0.0                 !
 ! A20   A(9,10,13)            121.2176         -DE/DX =    0.0                 !
 ! A21   A(11,10,13)           116.1319         -DE/DX =    0.0                 !
 ! A22   A(1,14,15)            114.4352         -DE/DX =    0.0                 !
 ! A23   A(1,14,16)            126.6094         -DE/DX =    0.0                 !
 ! A24   A(15,14,16)           118.9554         -DE/DX =    0.0                 !
 ! A25   A(14,16,17)           122.665          -DE/DX =    0.0                 !
 ! A26   A(14,16,18)           121.212          -DE/DX =    0.0                 !
 ! A27   A(17,16,18)           116.123          -DE/DX =    0.0                 !
 ! A28   A(1,19,5)             121.3588         -DE/DX =    0.0                 !
 ! A29   A(1,19,20)            119.0218         -DE/DX =    0.0                 !
 ! A30   A(5,19,20)            119.6194         -DE/DX =    0.0                 !
 ! D1    D(14,1,2,3)           180.0102         -DE/DX =    0.0                 !
 ! D2    D(14,1,2,6)             0.005          -DE/DX =    0.0                 !
 ! D3    D(19,1,2,3)             0.0088         -DE/DX =    0.0                 !
 ! D4    D(19,1,2,6)          -179.9964         -DE/DX =    0.0                 !
 ! D5    D(2,1,14,15)          180.0386         -DE/DX =    0.0                 !
 ! D6    D(2,1,14,16)            0.0217         -DE/DX =    0.0                 !
 ! D7    D(19,1,14,15)           0.0401         -DE/DX =    0.0                 !
 ! D8    D(19,1,14,16)         180.0231         -DE/DX =    0.0                 !
 ! D9    D(2,1,19,5)            -0.0013         -DE/DX =    0.0                 !
 ! D10   D(2,1,19,20)          179.9988         -DE/DX =    0.0                 !
 ! D11   D(14,1,19,5)          179.9974         -DE/DX =    0.0                 !
 ! D12   D(14,1,19,20)          -0.0025         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,4)              0.0058         -DE/DX =    0.0                 !
 ! D14   D(1,2,3,7)           -179.9933         -DE/DX =    0.0                 !
 ! D15   D(6,2,3,4)           -179.9892         -DE/DX =    0.0                 !
 ! D16   D(6,2,3,7)              0.0118         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,5)             -0.0271         -DE/DX =    0.0                 !
 ! D18   D(2,3,4,9)            180.0256         -DE/DX =    0.0                 !
 ! D19   D(7,3,4,5)            179.972          -DE/DX =    0.0                 !
 ! D20   D(7,3,4,9)              0.0247         -DE/DX =    0.0                 !
 ! D21   D(3,4,5,8)           -179.9867         -DE/DX =    0.0                 !
 ! D22   D(3,4,5,19)             0.0344         -DE/DX =    0.0                 !
 ! D23   D(9,4,5,8)             -0.0416         -DE/DX =    0.0                 !
 ! D24   D(9,4,5,19)          -180.0205         -DE/DX =    0.0                 !
 ! D25   D(3,4,9,10)           180.0            -DE/DX =    0.0                 !
 ! D26   D(3,4,9,12)             0.0092         -DE/DX =    0.0                 !
 ! D27   D(5,4,9,10)             0.0556         -DE/DX =    0.0                 !
 ! D28   D(5,4,9,12)           180.0648         -DE/DX =    0.0                 !
 ! D29   D(4,5,19,1)            -0.0209         -DE/DX =    0.0                 !
 ! D30   D(4,5,19,20)         -180.021          -DE/DX =    0.0                 !
 ! D31   D(8,5,19,1)           180.0002         -DE/DX =    0.0                 !
 ! D32   D(8,5,19,20)            0.0001         -DE/DX =    0.0                 !
 ! D33   D(4,9,10,11)           -0.0005         -DE/DX =    0.0                 !
 ! D34   D(4,9,10,13)          179.9814         -DE/DX =    0.0                 !
 ! D35   D(12,9,10,11)         179.99           -DE/DX =    0.0                 !
 ! D36   D(12,9,10,13)          -0.0281         -DE/DX =    0.0                 !
 ! D37   D(1,14,16,17)           0.0094         -DE/DX =    0.0                 !
 ! D38   D(1,14,16,18)         180.0274         -DE/DX =    0.0                 !
 ! D39   D(15,14,16,17)       -180.0083         -DE/DX =    0.0                 !
 ! D40   D(15,14,16,18)          0.0097         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 Summary of Optimized Potential Surface Scan (add -382.0 to energies):
                           1         2         3         4         5
     Eigenvalues --    -0.30827  -0.30695  -0.30265  -0.29955  -0.30260
           R1           1.42115   1.42152   1.42162   1.42070   1.42071
           R2           1.49761   1.49787   1.49855   1.49901   1.49858
           R3           1.42245   1.42185   1.42062   1.42048   1.42147
           R4           1.40217   1.40236   1.40306   1.40441   1.40412
           R5           1.09763   1.09762   1.09765   1.09768   1.09766
           R6           1.42245   1.42160   1.41994   1.41787   1.41852
           R7           1.09866   1.09861   1.09859   1.09850   1.09843
           R8           1.42115   1.41979   1.41708   1.41632   1.41843
           R9           1.49761   1.50086   1.51169   1.52116   1.51190
           R10          1.09763   1.09797   1.09836   1.09845   1.09851
           R11          1.40217   1.40308   1.40495   1.40540   1.40396
           R12          1.34426   1.34318   1.34015   1.33760   1.34010
           R13          1.10040   1.10079   1.10187   1.10284   1.10182
           R14          1.09599   1.09641   1.09693   1.09698   1.09697
           R15          1.09623   1.09639   1.09677   1.09695   1.09677
           R16          1.10040   1.10044   1.10046   1.10046   1.10045
           R17          1.34426   1.34418   1.34393   1.34377   1.34393
           R18          1.09599   1.09599   1.09597   1.09597   1.09597
           R19          1.09623   1.09622   1.09620   1.09620   1.09620
           R20          1.09866   1.09866   1.09867   1.09868   1.09867
           A1         123.03926 122.99441 122.94498 122.95845 122.97377
           A2         117.78897 117.84922 117.89853 117.89726 117.89591
           A3         119.17177 119.15621 119.15629 119.14428 119.12914
           A4         120.85709 120.89892 120.94912 120.93593 120.92802
           A5         119.76455 119.73676 119.72526 119.75232 119.74135
           A6         119.37837 119.36431 119.32499 119.31175 119.32924
           A7         121.35394 121.16343 120.94585 120.91375 120.97013
           A8         119.62879 119.66768 119.67521 119.68097 119.78248
           A9         119.01728 119.16883 119.37882 119.40504 119.24699
           A10        117.78897 118.02380 118.29615 118.40702 118.28819
           A11        119.17177 119.69128 120.25936 120.76431 121.25545
           A12        123.03926 122.24607 121.30108 120.82475 120.34694
           A13        119.76455 119.52889 119.37635 119.54680 119.51266
           A14        120.85709 120.79058 120.72157 120.65849 120.68965
           A15        119.37837 119.67663 119.89999 119.79447 119.79507
           A16        126.59339 125.38309 123.97491 124.23985 124.28976
           A17        114.43336 115.13862 116.05405 115.95760 115.74112
           A18        118.97324 119.32377 119.69009 119.80251 119.72379
           A19        122.64704 122.24965 121.91491 122.03237 121.91623
           A20        121.22826 121.46139 121.68388 121.66105 121.71371
           A21        116.12470 116.28812 116.39502 116.30658 116.36288
           A22        114.43336 114.42333 114.40558 114.40024 114.41059
           A23        126.59339 126.62426 126.63971 126.63710 126.63464
           A24        118.97324 118.95241 118.95470 118.96265 118.95473
           A25        122.64704 122.66215 122.66786 122.66675 122.66390
           A26        121.22826 121.21740 121.21855 121.22220 121.22084
           A27        116.12470 116.12045 116.11359 116.11105 116.11526
           A28        121.35394 121.27295 121.17527 121.18702 121.19576
           A29        119.01728 119.06284 119.13403 119.15084 119.11557
           A30        119.62879 119.66413 119.69044 119.66213 119.68777
           D1         180.00000 179.75453 179.79223-179.99278-179.95427
           D2           0.00000  -0.28552  -0.49757  -0.02000   0.47674
           D3           0.00000  -0.10190  -0.36880  -0.00669   0.44511
           D4         180.00000 179.85805 179.34139 179.96609-179.12388
           D5         180.00000 179.97083 179.50142-179.97356-179.49198
           D6           0.00000  -0.02436  -0.52193   0.02313   0.57342
           D7           0.00000  -0.17453  -0.33561   0.04052   0.10394
           D8         180.00000 179.83029 179.64104-179.96280-179.83066
           D9           0.00000  -0.17034   0.04869   0.00913  -0.12683
           D10        180.00000 179.72690-179.76371-179.95824 179.52544
           D11        180.00000 179.96755 179.89395 179.99576-179.74327
           D12          0.00000  -0.13522   0.08154   0.02839  -0.09099
           D13          0.00000   0.16233  -0.21078   0.13662   0.55538
           D14        180.00000-179.92328 179.91314 179.95595-179.67710
           D15        180.00000-179.79776-179.92212-179.83628-179.87388
           D16          0.00000   0.11662   0.20179  -0.01695  -0.10635
           D17          0.00000   0.04761   1.09190  -0.26258  -1.83815
           D18        180.00000 177.83190 176.79562-179.54838-178.04714
           D19        180.00000-179.86719-179.03165 179.91760 178.39310
           D20          0.00000  -2.08290  -3.32794   0.63180   2.18411
           D21        180.00000-179.59825 179.11761-179.91395-178.44003
           D22          0.00000  -0.31862  -1.40876   0.26430   2.15061
           D23          0.00000   2.67760   3.46077  -0.62860  -2.19532
           D24        180.00000-178.04278-177.06561 179.54964 178.39532
           D25        180.00000-150.00008-119.99995 -89.99996 -59.99986
           D26          0.00000  25.42697  53.87438  90.07097 125.72656
           D27          0.00000  27.68725  55.57247  90.73158 123.86855
           D28        180.00000-156.88569-130.55320 -89.19749 -50.40503
           D29          0.00000   0.38622   0.85621  -0.14130  -1.19503
           D30        180.00000-179.51041-179.33242 179.82591 179.15465
           D31        180.00000 179.66479-179.67291-179.96261 179.39726
           D32          0.00000  -0.23184   0.13846   0.00459  -0.25306
           D33          0.00000  -2.36760  -3.79700   0.04637   3.38432
           D34        180.00000 177.97794 177.14154-179.96739-177.62603
           D35        180.00000-177.61899-177.46132 179.97288 177.44390
           D36          0.00000   2.72655   3.47721  -0.04088  -3.56645
           D37          0.00000  -0.03221  -0.01185  -0.00440  -0.01897
           D38        180.00000 179.96830 179.96721 180.00428 179.97645
           D39        180.00000 179.97280 179.96386-180.00786-179.95090
           D40          0.00000  -0.02670  -0.05708   0.00082   0.04452
                           6         7         8         9        10
     Eigenvalues --    -0.30695  -0.30827  -0.30695  -0.30260  -0.29955
           R1           1.42202   1.42258   1.42197   1.42072   1.42076
           R2           1.49786   1.49753   1.49782   1.49864   1.49901
           R3           1.42137   1.42106   1.42143   1.42149   1.42036
           R4           1.40219   1.40129   1.40215   1.40414   1.40434
           R5           1.09764   1.09763   1.09767   1.09763   1.09768
           R6           1.42126   1.42258   1.42126   1.41851   1.41789
           R7           1.09804   1.09763   1.09805   1.09843   1.09849
           R8           1.42012   1.42107   1.42011   1.41840   1.41627
           R9           1.50081   1.49754   1.50089   1.51182   1.52123
           R10          1.09855   1.09860   1.09857   1.09851   1.09843
           R11          1.40327   1.40303   1.40320   1.40398   1.40548
           R12          1.34319   1.34428   1.34331   1.34017   1.33763
           R13          1.10074   1.10043   1.10075   1.10184   1.10282
           R14          1.09646   1.09599   1.09645   1.09697   1.09697
           R15          1.09639   1.09622   1.09637   1.09677   1.09694
           R16          1.10045   1.10044   1.10045   1.10044   1.10046
           R17          1.34418   1.34429   1.34416   1.34397   1.34378
           R18          1.09599   1.09600   1.09600   1.09595   1.09597
           R19          1.09622   1.09623   1.09622   1.09620   1.09620
           R20          1.09862   1.09859   1.09862   1.09865   1.09870
           A1         122.97591 122.99478 122.97293 122.97974 122.95107
           A2         117.84743 117.78739 117.85182 117.89094 117.90068
           A3         119.17522 119.21782 119.17352 119.12812 119.14824
           A4         121.01832 121.10828 121.01482 120.92747 120.93750
           A5         119.67414 119.63921 119.67746 119.74025 119.74609
           A6         119.30593 119.25251 119.30616 119.33076 119.31640
           A7         121.04608 121.10879 121.04529 120.97375 120.90914
           A8         119.56665 119.25324 119.55976 119.79123 119.68837
           A9         119.38657 119.63798 119.39424 119.23451 119.40230
           A10        118.01267 117.78652 118.01737 118.28670 118.41021
           A11        122.13014 122.99030 122.13538 121.23141 120.77161
           A12        119.81948 119.22318 119.81024 120.37305 120.81461
           A13        119.30469 119.15320 119.30353 119.51001 119.55068
           A14        120.90512 121.10498 120.90147 120.68816 120.65943
           A15        119.78844 119.74183 119.79297 119.79953 119.78968
           A16        125.38688 126.63063 125.38891 124.27333 124.24671
           A17        115.10741 114.42058 115.10253 115.74338 115.95259
           A18        119.35945 118.94879 119.36400 119.73683 119.80068
           A19        122.22287 122.66532 122.22545 121.90417 122.03510
           A20        121.49079 121.21536 121.49209 121.72139 121.66081
           A21        116.28504 116.11932 116.28113 116.36715 116.30408
           A22        114.42128 114.42489 114.41989 114.41100 114.39932
           A23        126.62846 126.62015 126.62297 126.63834 126.64235
           A24        118.95022 118.95496 118.95712 118.95064 118.95832
           A25        122.66436 122.66329 122.66052 122.66261 122.67238
           A26        121.21625 121.21528 121.21829 121.22338 121.21845
           A27        116.11939 116.12143 116.12119 116.11401 116.10917
           A28        121.14900 121.10404 121.14730 121.20083 121.18255
           A29        119.12688 119.15300 119.12961 119.10748 119.15597
           A30        119.72343 119.74295 119.72234 119.69076 119.66148
           D1        -179.99159 179.99638 180.00767 179.97345 180.00632
           D2           0.47290   0.00420  -0.45044  -0.47682   0.02159
           D3           0.44843  -0.01003  -0.47551  -0.42892   0.02069
           D4        -179.08708-180.00220 179.06637 179.12081-179.96404
           D5        -179.50323-180.00574 179.46305 179.47913-179.97432
           D6           0.56771  -0.00445  -0.58508  -0.57957   0.02659
           D7           0.05117   0.00076  -0.04767  -0.11376   0.01114
           D8        -179.87788 180.00205 179.90421 179.82755-179.98795
           D9          -0.17956   0.00414   0.18260   0.13575  -0.03042
           D10        179.51971-179.99556-179.50223-179.51195 179.96249
           D11       -179.75679-180.00202 179.71835 179.74936-180.01661
           D12         -0.05753  -0.00172   0.03352   0.10166  -0.02370
           D13          0.39198   0.00967  -0.36683  -0.58241  -0.12969
           D14       -179.30159 180.00601 179.32532 179.67882-179.97015
           D15        179.92918 180.00187-179.91039 179.86604 179.85510
           D16          0.23560  -0.00179  -0.21823   0.12727   0.01464
           D17         -1.46936  -0.00307   1.47079   1.85041   0.24196
           D18       -179.23012 179.99855 179.25238 178.07060 179.55989
           D19        178.22476 180.00061-178.22186-178.40939-179.91713
           D20          0.46400   0.00222  -0.44028  -2.18919  -0.59920
           D21       -178.74580 180.00182 178.75755 178.41471 179.91414
           D22          1.73598  -0.00282  -1.76138  -2.13772  -0.25095
           D23         -0.93145   0.00027   0.92255   2.16086   0.59651
           D24        179.55032-180.00437-179.59638-178.39157-179.56858
           D25        -29.99991  -0.00004  30.00009  60.00011  90.00003
           D26        154.44783 179.99637-154.42159-125.73856 -90.05502
           D27        152.27871 180.00160-152.25702-123.85795 -90.69850
           D28        -23.27356  -0.00199  23.32129  50.40338  89.24645
           D29         -0.93425   0.00221   0.95758   1.17146   0.14902
           D30        179.36825 180.00192-179.35944-179.18287-179.84385
           D31        179.54983-180.00245-179.56387-179.38257 179.98354
           D32         -0.14767  -0.00275   0.11911   0.26311  -0.00934
           D33          2.15154  -0.00132  -2.15840  -3.40121  -0.05147
           D34       -178.27855 179.99361 178.27673 177.61655 179.96488
           D35        177.53017-179.99759-177.56371-177.44741-179.99443
           D36         -2.89992  -0.00265   2.87142   3.57036   0.02192
           D37         -0.03181  -0.00045   0.04130   0.01714   0.00698
           D38        179.96356 179.99877-179.97848-179.98798-179.99733
           D39       -179.95798-179.99910 179.99122 179.95606-179.99207
           D40          0.03739   0.00012  -0.02856  -0.04906   0.00361
                          11        12        13
     Eigenvalues --    -0.30265  -0.30695  -0.30827
           R1           1.42161   1.42156   1.42104
           R2           1.49856   1.49790   1.49747
           R3           1.42061   1.42186   1.42251
           R4           1.40305   1.40236   1.40218
           R5           1.09765   1.09759   1.09764
           R6           1.41993   1.42160   1.42249
           R7           1.09857   1.09860   1.09859
           R8           1.41711   1.41978   1.42115
           R9           1.51170   1.50073   1.49768
           R10          1.09835   1.09800   1.09758
           R11          1.40494   1.40309   1.40211
           R12          1.34019   1.34313   1.34430
           R13          1.10186   1.10079   1.10050
           R14          1.09690   1.09639   1.09598
           R15          1.09676   1.09640   1.09616
           R16          1.10045   1.10044   1.10045
           R17          1.34394   1.34418   1.34428
           R18          1.09597   1.09598   1.09602
           R19          1.09620   1.09622   1.09623
           R20          1.09866   1.09865   1.09862
           A1         122.94699 122.99336 123.02865
           A2         117.89770 117.84756 117.79223
           A3         119.15513 119.15891 119.17912
           A4         120.95154 120.89889 120.84638
           A5         119.72598 119.73485 119.76177
           A6         119.32184 119.36625 119.39186
           A7         120.94583 121.16372 121.36688
           A8         119.67335 119.66846 119.61097
           A9         119.38071 119.16776 119.02215
           A10        118.29348 118.02457 117.78101
           A11        120.25147 119.69289 119.15412
           A12        121.31223 122.24187 123.06485
           A13        119.37355 119.53016 119.75624
           A14        120.72353 120.79018 120.85471
           A15        119.90079 119.67553 119.38905
           A16        123.98713 125.36244 126.61969
           A17        116.04946 115.14616 114.43893
           A18        119.67996 119.33665 118.94137
           A19        121.91408 122.24563 122.65050
           A20        121.68528 121.46640 121.21760
           A21        116.39428 116.28724 116.13190
           A22        114.40465 114.42182 114.43517
           A23        126.63865 126.62845 126.60944
           A24        118.95670 118.94973 118.95539
           A25        122.66500 122.66388 122.66500
           A26        121.22110 121.21731 121.21198
           A27        116.11390 116.11881 116.12302
           A28        121.17434 121.27385 121.35879
           A29        119.13327 119.06553 119.02182
           A30        119.69206 119.66054 119.61939
           D1        -179.80365-179.75457 180.01016
           D2           0.49032   0.28070   0.00504
           D3           0.35195   0.09555   0.00876
           D4        -179.35407-179.86918-179.99636
           D5        -179.61518 179.96004 180.03864
           D6           0.41594  -0.05420   0.02165
           D7           0.22734   0.11179   0.04006
           D8        -179.74154-179.90244 180.02307
           D9          -0.02302   0.18398  -0.00126
           D10        179.76911-179.71691 179.99884
           D11       -179.87350-179.95998 179.99740
           D12         -0.08136   0.13914  -0.00250
           D13          0.21473  -0.15207   0.00575
           D14       -179.90770 179.93539-179.99329
           D15        179.92192 179.81279-179.98916
           D16         -0.20050  -0.09975   0.01180
           D17         -1.09104  -0.06815  -0.02708
           D18       -176.80422-177.80112 180.02561
           D19        179.03103 179.84482 179.97197
           D20          3.31785   2.11184   0.02466
           D21       -179.11512 179.60454-179.98669
           D22          1.41666   0.34631   0.03444
           D23         -3.44958  -2.72386  -0.04160
           D24        177.08220 178.01791-180.02047
           D25        120.00013 150.00012 180.00002
           D26        -53.84641 -25.42441   0.00916
           D27        -55.58140 -27.63379   0.05565
           D28        130.57205 156.94168 180.06479
           D29         -0.87784  -0.41110  -0.02086
           D30        179.33117 179.48920-180.02096
           D31        179.65673-179.66826 180.00019
           D32         -0.13426   0.23204   0.00009
           D33          3.82044   2.34982  -0.00048
           D34       -177.12968-177.97439 179.98136
           D35        177.45641 177.59827 179.99001
           D36         -3.49371  -2.72594  -0.02815
           D37          0.01242   0.04110   0.00936
           D38       -179.98869-179.95684 180.02736
           D39       -179.95519-179.97371-180.00832
           D40          0.04370   0.02834   0.00969
 Largest change from initial coordinates is atom   13       3.502 Angstoms.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr  4 10:40:13 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.181970   -1.414154    0.168499
      2          6           0       -0.511306   -0.895257   -0.958205
      3          6           0       -0.687512    0.486337   -1.120265
      4          6           0       -0.181415    1.414042   -0.168048
      5          6           0        0.511489    0.894948    0.958936
      6          1           0       -0.915209   -1.582052   -1.713175
      7          1           0       -1.226882    0.865374   -1.999076
      8          1           0        0.915323    1.581705    1.713901
      9          6           0       -0.398509    2.879167   -0.390128
     10          6           0        0.012056    3.880554    0.407236
     11          1           0        0.568751    3.707154    1.335236
     12          1           0       -0.953823    3.123114   -1.308396
     13          1           0       -0.196255    4.927394    0.157623
     14          6           0        0.398328   -2.879253    0.390058
     15          1           0        0.952406   -3.123756    1.308862
     16          6           0       -0.012054   -3.879958   -0.408227
     17          1           0       -0.567848   -3.706002   -1.336717
     18          1           0        0.195529   -4.927084   -0.158908
     19          6           0        0.687852   -0.486556    1.120962
     20          1           0        1.227107   -0.865715    1.999831
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.421038   0.000000
     3  C    2.455357   1.402182   0.000000
     4  C    2.871238   2.462933   1.422494   0.000000
     5  C    2.462789   2.815382   2.434675   1.421150   0.000000
     6  H    2.184648   1.097635   2.163706   3.449993   3.912949
     7  H    3.446665   2.166860   1.098589   2.178693   3.431128
     8  H    3.449818   3.912897   3.435318   2.184646   1.097583
     9  C    4.368252   3.818601   2.518384   1.497678   2.566163
    10  C    5.302811   4.994669   3.787264   2.540092   3.076955
    11  H    5.266752   5.254387   4.240442   2.842705   2.837848
    12  H    4.904900   4.057802   2.656860   2.194979   3.500379
    13  H    6.352826   5.936968   4.647291   3.528445   4.171765
    14  C    1.497469   2.565441   3.845428   4.368062   3.818510
    15  H    2.194707   3.499751   4.650028   4.904939   4.057936
    16  C    2.539773   3.075739   4.475240   5.302151   4.994293
    17  H    2.842617   2.836681   4.199629   5.265926   5.253926
    18  H    3.528180   4.170626   5.568581   6.352327   5.936789
    19  C    1.422512   2.434739   2.803791   2.455493   1.402109
    20  H    2.178732   3.431171   3.902411   3.446872   2.166912
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.483702   0.000000
     8  H    5.010494   4.346075   0.000000
     9  C    4.681870   2.707449   2.799375   0.000000
    10  C    5.932624   4.051743   2.794275   1.344295   0.000000
    11  H    6.282567   4.734728   2.186557   2.144303   1.095976
    12  H    4.722703   2.376760   3.873491   1.100500   2.109510
    13  H    6.810996   4.713125   3.853731   2.129829   1.096163
    14  C    2.798517   4.729852   4.681878   5.865410   6.770856
    15  H    3.872666   5.621825   4.723007   6.383308   7.124434
    16  C    2.792660   5.150222   5.932387   6.770188   7.803276
    17  H    2.184844   4.665890   6.282190   6.655010   7.805992
    18  H    3.852106   6.241958   6.811009   7.832235   8.827722
    19  C    3.435440   3.902379   2.163567   3.845993   4.476355
    20  H    4.346155   5.000999   2.483713   4.730610   5.151678
                   11         12         13         14         15
    11  H    0.000000
    12  H    3.106144   0.000000
    13  H    1.860375   2.445107   0.000000
    14  C    6.656062   6.382904   7.832706   0.000000
    15  H    6.841726   7.036131   8.213756   1.100448   0.000000
    16  C    7.806489   7.123219   8.827432   1.344278   2.109602
    17  H    7.961538   6.840073   8.769644   2.144473   3.106328
    18  H    8.770509   8.212674   9.867341   2.129813   2.445241
    19  C    4.200869   4.650440   5.569607   2.518540   2.657089
    20  H    4.667574   5.622418   6.243380   2.707873   2.377319
                   16         17         18         19         20
    16  C    0.000000
    17  H    1.096021   0.000000
    18  H    1.096232   1.860382   0.000000
    19  C    3.787277   4.240496   4.647445   0.000000
    20  H    4.052150   4.735151   4.713706   1.098621   0.000000
 Stoichiometry    C10H10
 Framework group  C1[X(C10H10)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.26D-16
 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        1.415217    0.241722    0.000130
      2          6           0        0.899681   -1.082503    0.000191
      3          6           0       -0.482968   -1.315736    0.000030
      4          6           0       -1.415115   -0.241217   -0.000323
      5          6           0       -0.899406    1.083060    0.000088
      6          1           0        1.589949   -1.935927    0.000282
      7          1           0       -0.859359   -2.347834    0.000193
      8          1           0       -1.589638    1.936446    0.000055
      9          6           0       -2.881209   -0.547169    0.000102
     10          6           0       -3.886584    0.345216   -0.000147
     11          1           0       -3.716228    1.427871   -0.000702
     12          1           0       -3.122238   -1.620950    0.000834
     13          1           0       -4.933783    0.021261   -0.000097
     14          6           0        2.881269    0.546851    0.000073
     15          1           0        3.122787    1.620469    0.000704
     16          6           0        3.885996   -0.346237   -0.000337
     17          1           0        3.715137   -1.428858   -0.000832
     18          1           0        4.933459   -0.022903    0.000106
     19          6           0        0.483160    1.316344    0.000092
     20          1           0        0.859667    2.348434    0.000063
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.6271763           0.6848511           0.5965569
 Leave Link  202 at Wed Apr  4 10:40:13 2018, MaxMem=    52428800 cpu:               0.1 elap:               0.0
 (Enter /software/Gaussian16/g16_sse4/g16/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 --  -10.02023 -10.02018 -10.00811 -10.00811 -10.00680
 Alpha  occ. eigenvalues --  -10.00678 -10.00606 -10.00592  -9.99233  -9.99232
 Alpha  occ. eigenvalues --   -0.80952  -0.75398  -0.71797  -0.69979  -0.66753
 Alpha  occ. eigenvalues --   -0.58869  -0.55894  -0.53165  -0.51018  -0.45744
 Alpha  occ. eigenvalues --   -0.43936  -0.41062  -0.39796  -0.39607  -0.37397
 Alpha  occ. eigenvalues --   -0.35115  -0.34728  -0.32452  -0.31125  -0.29280
 Alpha  occ. eigenvalues --   -0.28745  -0.26355  -0.21245  -0.19506  -0.15309
 Alpha virt. eigenvalues --    0.03741   0.09036   0.11061   0.18221   0.27253
 Alpha virt. eigenvalues --    0.33223   0.34074   0.37937   0.38146   0.41100
 Alpha virt. eigenvalues --    0.41199   0.42677   0.43964   0.45270   0.47822
 Alpha virt. eigenvalues --    0.52628   0.54580   0.57601   0.59943   0.62505
 Alpha virt. eigenvalues --    0.63962   0.68289   0.71719   0.77954   0.79461
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.778647   0.488358  -0.027168  -0.009776  -0.026974  -0.024567
     2  C    0.488358   4.810682   0.508941  -0.026963  -0.010498   0.387887
     3  C   -0.027168   0.508941   4.815092   0.488797  -0.030720  -0.025261
     4  C   -0.009776  -0.026963   0.488797   4.778685   0.488302   0.001330
     5  C   -0.026974  -0.010498  -0.030720   0.488302   4.810646   0.000032
     6  H   -0.024567   0.387887  -0.025261   0.001330   0.000032   0.586962
     7  H    0.001336  -0.025223   0.387936  -0.025301   0.001343  -0.003826
     8  H    0.001330   0.000032   0.001347  -0.024571   0.387886   0.000002
     9  C    0.000016   0.000818  -0.028775   0.411848  -0.024050  -0.000015
    10  C    0.000000  -0.000007   0.000680  -0.023773  -0.003951   0.000000
    11  H   -0.000000  -0.000000   0.000012  -0.003527  -0.000556   0.000000
    12  H   -0.000001   0.000022  -0.003965  -0.026060   0.001085  -0.000002
    13  H    0.000000   0.000000  -0.000016   0.001319   0.000018  -0.000000
    14  C    0.411898  -0.024092   0.000750   0.000016   0.000818  -0.003044
    15  H   -0.026074   0.001087  -0.000017  -0.000001   0.000022   0.000019
    16  C   -0.023787  -0.003970   0.000015   0.000000  -0.000007  -0.000606
    17  H   -0.003527  -0.000562  -0.000012  -0.000000  -0.000000   0.000562
    18  H    0.001320   0.000018   0.000000   0.000000   0.000000  -0.000017
    19  C    0.488776  -0.030711  -0.011076  -0.027155   0.508998   0.001347
    20  H   -0.025299   0.001342   0.000039   0.001335  -0.025216  -0.000034
               7          8          9         10         11         12
     1  C    0.001336   0.001330   0.000016   0.000000  -0.000000  -0.000001
     2  C   -0.025223   0.000032   0.000818  -0.000007  -0.000000   0.000022
     3  C    0.387936   0.001347  -0.028775   0.000680   0.000012  -0.003965
     4  C   -0.025301  -0.024571   0.411848  -0.023773  -0.003527  -0.026060
     5  C    0.001343   0.387886  -0.024050  -0.003951  -0.000556   0.001085
     6  H   -0.003826   0.000002  -0.000015   0.000000   0.000000  -0.000002
     7  H    0.588896  -0.000034  -0.003905   0.000029   0.000001   0.001032
     8  H   -0.000034   0.586955  -0.003036  -0.000600   0.000561   0.000019
     9  C   -0.003905  -0.003036   4.798285   0.586066  -0.023815   0.386236
    10  C    0.000029  -0.000600   0.586066   4.849835   0.385949  -0.027681
    11  H    0.000001   0.000561  -0.023815   0.385949   0.586737   0.002045
    12  H    0.001032   0.000019   0.386236  -0.027681   0.002045   0.595519
    13  H   -0.000002  -0.000017  -0.024052   0.388286  -0.023725  -0.005098
    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  -0.025267   0.000749   0.000015  -0.000012  -0.000017
    20  H    0.000002  -0.003827  -0.000014   0.000000   0.000002   0.000000
              13         14         15         16         17         18
     1  C    0.000000   0.411898  -0.026074  -0.023787  -0.003527   0.001320
     2  C    0.000000  -0.024092   0.001087  -0.003970  -0.000562   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  -0.003044   0.000019  -0.000606   0.000562  -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   -0.024052   0.000000  -0.000000  -0.000000   0.000000  -0.000000
    10  C    0.388286  -0.000000   0.000000  -0.000000   0.000000   0.000000
    11  H   -0.023725   0.000000  -0.000000   0.000000  -0.000000   0.000000
    12  H   -0.005098  -0.000000   0.000000   0.000000  -0.000000  -0.000000
    13  H    0.583927  -0.000000  -0.000000   0.000000   0.000000  -0.000000
    14  C   -0.000000   4.798250   0.386247   0.586087  -0.023804  -0.024056
    15  H   -0.000000   0.386247   0.595495  -0.027669   0.002044  -0.005097
    16  C    0.000000   0.586087  -0.027669   4.849827   0.385943   0.388266
    17  H    0.000000  -0.023804   0.002044   0.385943   0.586746  -0.023728
    18  H   -0.000000  -0.024056  -0.005097   0.388266  -0.023728   0.583971
    19  C    0.000000  -0.028760  -0.003962   0.000680   0.000012  -0.000016
    20  H   -0.000000  -0.003901   0.001033   0.000029   0.000001  -0.000002
              19         20
     1  C    0.488776  -0.025299
     2  C   -0.030711   0.001342
     3  C   -0.011076   0.000039
     4  C   -0.027155   0.001335
     5  C    0.508998  -0.025216
     6  H    0.001347  -0.000034
     7  H    0.000039   0.000002
     8  H   -0.025267  -0.003827
     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   -0.028760  -0.003901
    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    4.815037   0.387933
    20  H    0.387933   0.588873
 Mulliken charges:
               1
     1  C   -0.004506
     2  C   -0.077161
     3  C   -0.076600
     4  C   -0.004505
     5  C   -0.077178
     6  H    0.079232
     7  H    0.077689
     8  H    0.079237
     9  C   -0.076354
    10  C   -0.154848
    11  H    0.076328
    12  H    0.076864
    13  H    0.079359
    14  C   -0.076381
    15  H    0.076874
    16  C   -0.154808
    17  H    0.076323
    18  H    0.079340
    19  C   -0.076608
    20  H    0.077703
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.004506
     2  C    0.002071
     3  C    0.001089
     4  C   -0.004505
     5  C    0.002059
     9  C    0.000510
    10  C    0.000839
    14  C    0.000493
    16  C    0.000856
    19  C    0.001095
 Electronic spatial extent (au):  <R**2>=           1861.8960
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0002    Y=             -0.0003    Z=              0.0003  Tot=              0.0005
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -50.7139   YY=            -50.2247   ZZ=            -58.6253
   XY=              0.0689   XZ=              0.0010   YZ=             -0.0005
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.4741   YY=              2.9633   ZZ=             -5.4374
   XY=              0.0689   XZ=              0.0010   YZ=             -0.0005
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0048  YYY=              0.0009  ZZZ=              0.0001  XYY=              0.0020
  XXY=             -0.0064  XXZ=              0.0045  XZZ=              0.0004  YZZ=             -0.0001
  YYZ=              0.0014  XYZ=              0.0069
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1862.3130 YYYY=           -329.5695 ZZZZ=            -47.6115 XXXY=              6.8627
 XXXZ=              0.0280 YYYX=              1.3692 YYYZ=             -0.0027 ZZZX=              0.0007
 ZZZY=             -0.0001 XXYY=           -367.9612 XXZZ=           -367.6951 YYZZ=            -72.1365
 XXYZ=             -0.0021 YYXZ=             -0.0005 ZZXY=             -0.0207
 N-N= 4.458920764102D+02 E-N=-1.776399952768D+03  KE= 3.758474078011D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Apr  4 10:40:13 2018, MaxMem=    52428800 cpu:               0.3 elap:               0.1
 (Enter /software/Gaussian16/g16_sse4/g16/l9999.exe)
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 SATCHEL PAIGE'S GUIDE TO LONGEVITY

    1.  AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD.

    2.  IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL
        THOUGHTS.

    3.  KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE.

    4.  GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY.
        THE SOCIAL RUMBLE AIN'T RESTFUL.

    5.  AVOID RUNNING AT ALL TIMES.

    6.  DON'T LOOK BACK.  SOMETHING MAY BE GAINING ON YOU.
 Job cpu time:       0 days  0 hours 35 minutes 53.0 seconds.
 Elapsed time:       0 days  0 hours  9 minutes 23.8 seconds.
 File lengths (MBytes):  RWF=     10 Int=      0 D2E=      0 Chk=     16 Scr=      1
 Normal termination of Gaussian 16 at Wed Apr  4 10:40:13 2018.