Entering Gaussian System, Link 0=g03
 Initial command:
 /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41009/Gau-27957.inp -scrdir=/home/scan-user-1/run/41009/
 Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID=     27958.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492

 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------

 Cite this work as:
 Gaussian 09, Revision B.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevB.01 12-Aug-2010
                12-Mar-2011 
 ******************************************
 %nprocshared=4
 Will use up to    4 processors via shared memory.
 %mem=7000MB
 %NoSave
 %Chk=chk.chk
 %rwf=/tmp/pbs.5304233.cx1/rwf
 ----------------------------------------
 # opt b3lyp/6-31g(d,p) geom=connectivity
 ----------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ---------------
 (2) 6-31G (d,p)
 ---------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C
 C                    1    B1
 C                    2    B2       1    A1
 C                    3    B3       2    A2       1    D1       0
 H                    1    B4       2    A3       3    D2       0
 H                    2    B5       1    A4       3    D3       0
 H                    3    B6       2    A5       1    D4       0
 H                    4    B7       3    A6       2    D5       0
 N                    1    B8       2    A7       3    D6       0
 N                    4    B9       3    A8       2    D7       0
 C                    10   B10      4    A9       3    D8       0
 H                    11   B11      10   A10      4    D9       0
 H                    11   B12      10   A11      4    D10      0
 C                    10   B13      4    A12      3    D11      0
 H                    14   B14      10   A13      4    D12      0
 H                    14   B15      10   A14      4    D13      0
 C                    9    B16      1    A15      2    D14      0
 H                    17   B17      9    A16      1    D15      0
 H                    17   B18      9    A17      1    D16      0
 H                    11   B19      10   A18      4    D17      0
 H                    14   B20      10   A19      4    D18      0
 H                    17   B21      9    A20      1    D19      0
 C                    9    B22      1    A21      2    D20      0
 H                    23   B23      9    A22      1    D21      0
 H                    23   B24      9    A23      1    D22      0
 H                    23   B25      9    A24      1    D23      0
 B                    9    B26      1    A25      2    D24      0
 B                    10   B27      4    A26      3    D25      0
       Variables:
  B1                    1.437                    
  B2                    1.39366                  
  B3                    1.437                    
  B4                    1.08394                  
  B5                    1.08831                  
  B6                    1.08831                  
  B7                    1.08394                  
  B8                    2.61006                  
  B9                    2.28214                  
  B10                   1.47                     
  B11                   1.11715                  
  B12                   1.11714                  
  B13                   1.47                     
  B14                   1.11715                  
  B15                   1.11714                  
  B16                   1.47                     
  B17                   1.11715                  
  B18                   1.11714                  
  B19                   1.07                     
  B20                   1.07                     
  B21                   1.07                     
  B22                   1.47                     
  B23                   1.11715                  
  B24                   1.11714                  
  B25                   1.07                     
  B26                   1.2936                   
  B27                   1.2936                   
  A1                  127.22928                  
  A2                  127.22944                  
  A3                  118.39476                  
  A4                  115.86672                  
  A5                  116.90387                  
  A6                  118.39467                  
  A7                  117.27835                  
  A8                  140.76215                  
  A9                   95.14154                  
  A10                 108.19095                  
  A11                 108.1922                   
  A12                 143.66833                  
  A13                 108.19095                  
  A14                 108.1922                   
  A15                  93.5977                   
  A16                 108.19095                  
  A17                 108.1922                   
  A18                 110.71283                  
  A19                 110.71283                  
  A20                 110.71283                  
  A21                 143.20255                  
  A22                 108.19095                  
  A23                 108.1922                   
  A24                 110.71283                  
  A25                  34.01996                  
  A26                  35.03274                  
  D1                   -0.00757                  
  D2                 -179.97657                  
  D3                  179.99062                  
  D4                 -180.                       
  D5                 -179.97412                  
  D6                   44.66281                  
  D7                    0.06724                  
  D8                 -117.12324                  
  D9                   92.38838                  
  D10                 -24.60754                  
  D11                  16.28957                  
  D12                   8.87144                  
  D13                -108.12448                  
  D14                  85.29711                  
  D15                 -53.47144                  
  D16                -170.46736                  
  D17                -146.11205                  
  D18                 130.37101                  
  D19                  68.02813                  
  D20                 -44.61767                  
  D21                  52.6327                   
  D22                 -64.36323                  
  D23                 174.13227                  
  D24                 -34.95596                  
  D25                  -0.07927                  

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.437          estimate D2E/DX2                !
 ! R2    R(1,5)                  1.0839         estimate D2E/DX2                !
 ! R3    R(1,27)                 1.6997         estimate D2E/DX2                !
 ! R4    R(2,3)                  1.3937         estimate D2E/DX2                !
 ! R5    R(2,6)                  1.0883         estimate D2E/DX2                !
 ! R6    R(3,4)                  1.437          estimate D2E/DX2                !
 ! R7    R(3,7)                  1.0883         estimate D2E/DX2                !
 ! R8    R(4,8)                  1.0839         estimate D2E/DX2                !
 ! R9    R(4,28)                 1.4307         estimate D2E/DX2                !
 ! R10   R(9,17)                 1.47           estimate D2E/DX2                !
 ! R11   R(9,23)                 1.47           estimate D2E/DX2                !
 ! R12   R(9,27)                 1.2936         estimate D2E/DX2                !
 ! R13   R(10,11)                1.47           estimate D2E/DX2                !
 ! R14   R(10,14)                1.47           estimate D2E/DX2                !
 ! R15   R(10,28)                1.2936         estimate D2E/DX2                !
 ! R16   R(11,12)                1.1171         estimate D2E/DX2                !
 ! R17   R(11,13)                1.1171         estimate D2E/DX2                !
 ! R18   R(11,20)                1.07           estimate D2E/DX2                !
 ! R19   R(12,23)                1.2559         estimate D2E/DX2                !
 ! R20   R(12,24)                0.6939         estimate D2E/DX2                !
 ! R21   R(14,15)                1.1171         estimate D2E/DX2                !
 ! R22   R(14,16)                1.1171         estimate D2E/DX2                !
 ! R23   R(14,21)                1.07           estimate D2E/DX2                !
 ! R24   R(16,25)                0.7743         estimate D2E/DX2                !
 ! R25   R(17,18)                1.1171         estimate D2E/DX2                !
 ! R26   R(17,19)                1.1171         estimate D2E/DX2                !
 ! R27   R(17,22)                1.07           estimate D2E/DX2                !
 ! R28   R(23,24)                1.1171         estimate D2E/DX2                !
 ! R29   R(23,25)                1.1171         estimate D2E/DX2                !
 ! R30   R(23,26)                1.07           estimate D2E/DX2                !
 ! R31   R(27,28)                1.5625         estimate D2E/DX2                !
 ! A1    A(2,1,5)              118.3948         estimate D2E/DX2                !
 ! A2    A(2,1,27)              95.9984         estimate D2E/DX2                !
 ! A3    A(5,1,27)             134.7969         estimate D2E/DX2                !
 ! A4    A(1,2,3)              127.2293         estimate D2E/DX2                !
 ! A5    A(1,2,6)              115.8667         estimate D2E/DX2                !
 ! A6    A(3,2,6)              116.904          estimate D2E/DX2                !
 ! A7    A(2,3,4)              127.2294         estimate D2E/DX2                !
 ! A8    A(2,3,7)              116.9039         estimate D2E/DX2                !
 ! A9    A(4,3,7)              115.8667         estimate D2E/DX2                !
 ! A10   A(3,4,8)              118.3947         estimate D2E/DX2                !
 ! A11   A(3,4,28)             109.4948         estimate D2E/DX2                !
 ! A12   A(8,4,28)             132.1105         estimate D2E/DX2                !
 ! A13   A(17,9,23)            109.4713         estimate D2E/DX2                !
 ! A14   A(17,9,27)            109.4712         estimate D2E/DX2                !
 ! A15   A(23,9,27)            109.4712         estimate D2E/DX2                !
 ! A16   A(11,10,14)           109.4713         estimate D2E/DX2                !
 ! A17   A(11,10,28)           109.4712         estimate D2E/DX2                !
 ! A18   A(14,10,28)           109.4712         estimate D2E/DX2                !
 ! A19   A(10,11,12)           108.191          estimate D2E/DX2                !
 ! A20   A(10,11,13)           108.1922         estimate D2E/DX2                !
 ! A21   A(10,11,20)           110.7128         estimate D2E/DX2                !
 ! A22   A(12,11,13)           108.193          estimate D2E/DX2                !
 ! A23   A(12,11,20)           110.7248         estimate D2E/DX2                !
 ! A24   A(13,11,20)           110.7282         estimate D2E/DX2                !
 ! A25   A(11,12,23)           135.9662         estimate D2E/DX2                !
 ! A26   A(11,12,24)           142.7749         estimate D2E/DX2                !
 ! A27   A(10,14,15)           108.191          estimate D2E/DX2                !
 ! A28   A(10,14,16)           108.1922         estimate D2E/DX2                !
 ! A29   A(10,14,21)           110.7128         estimate D2E/DX2                !
 ! A30   A(15,14,16)           108.193          estimate D2E/DX2                !
 ! A31   A(15,14,21)           110.7248         estimate D2E/DX2                !
 ! A32   A(16,14,21)           110.7282         estimate D2E/DX2                !
 ! A33   A(14,16,25)           105.9467         estimate D2E/DX2                !
 ! A34   A(9,17,18)            108.191          estimate D2E/DX2                !
 ! A35   A(9,17,19)            108.1922         estimate D2E/DX2                !
 ! A36   A(9,17,22)            110.7128         estimate D2E/DX2                !
 ! A37   A(18,17,19)           108.193          estimate D2E/DX2                !
 ! A38   A(18,17,22)           110.7248         estimate D2E/DX2                !
 ! A39   A(19,17,22)           110.7282         estimate D2E/DX2                !
 ! A40   A(9,23,12)            126.6513         estimate D2E/DX2                !
 ! A41   A(9,23,24)            108.191          estimate D2E/DX2                !
 ! A42   A(9,23,25)            108.1922         estimate D2E/DX2                !
 ! A43   A(9,23,26)            110.7128         estimate D2E/DX2                !
 ! A44   A(12,23,25)            75.637          estimate D2E/DX2                !
 ! A45   A(12,23,26)           117.2792         estimate D2E/DX2                !
 ! A46   A(24,23,25)           108.193          estimate D2E/DX2                !
 ! A47   A(24,23,26)           110.7248         estimate D2E/DX2                !
 ! A48   A(25,23,26)           110.7282         estimate D2E/DX2                !
 ! A49   A(16,25,23)           145.0086         estimate D2E/DX2                !
 ! A50   A(1,27,9)             120.7776         estimate D2E/DX2                !
 ! A51   A(1,27,28)            107.6579         estimate D2E/DX2                !
 ! A52   A(9,27,28)            123.0244         estimate D2E/DX2                !
 ! A53   A(4,28,10)            113.6999         estimate D2E/DX2                !
 ! A54   A(4,28,27)            111.2139         estimate D2E/DX2                !
 ! A55   A(10,28,27)           123.0242         estimate D2E/DX2                !
 ! D1    D(5,1,2,3)           -179.9766         estimate D2E/DX2                !
 ! D2    D(5,1,2,6)              0.014          estimate D2E/DX2                !
 ! D3    D(27,1,2,3)            30.4624         estimate D2E/DX2                !
 ! D4    D(27,1,2,6)          -149.547          estimate D2E/DX2                !
 ! D5    D(2,1,27,9)           149.2007         estimate D2E/DX2                !
 ! D6    D(2,1,27,28)          -62.0069         estimate D2E/DX2                !
 ! D7    D(5,1,27,9)             8.1071         estimate D2E/DX2                !
 ! D8    D(5,1,27,28)          156.8995         estimate D2E/DX2                !
 ! D9    D(1,2,3,4)             -0.0076         estimate D2E/DX2                !
 ! D10   D(1,2,3,7)            180.0            estimate D2E/DX2                !
 ! D11   D(6,2,3,4)           -179.9981         estimate D2E/DX2                !
 ! D12   D(6,2,3,7)              0.0095         estimate D2E/DX2                !
 ! D13   D(2,3,4,8)           -179.9741         estimate D2E/DX2                !
 ! D14   D(2,3,4,28)             0.0236         estimate D2E/DX2                !
 ! D15   D(7,3,4,8)              0.0184         estimate D2E/DX2                !
 ! D16   D(7,3,4,28)          -179.9839         estimate D2E/DX2                !
 ! D17   D(3,4,28,10)          179.9468         estimate D2E/DX2                !
 ! D18   D(3,4,28,27)          -36.0703         estimate D2E/DX2                !
 ! D19   D(8,4,28,10)           -0.0559         estimate D2E/DX2                !
 ! D20   D(8,4,28,27)          143.927          estimate D2E/DX2                !
 ! D21   D(23,9,17,18)          97.3658         estimate D2E/DX2                !
 ! D22   D(23,9,17,19)         -19.6301         estimate D2E/DX2                !
 ! D23   D(23,9,17,22)        -141.1346         estimate D2E/DX2                !
 ! D24   D(27,9,17,18)         -22.6342         estimate D2E/DX2                !
 ! D25   D(27,9,17,19)        -139.6301         estimate D2E/DX2                !
 ! D26   D(27,9,17,22)          98.8654         estimate D2E/DX2                !
 ! D27   D(17,9,23,12)        -104.7219         estimate D2E/DX2                !
 ! D28   D(17,9,23,24)         -73.0831         estimate D2E/DX2                !
 ! D29   D(17,9,23,25)         169.921          estimate D2E/DX2                !
 ! D30   D(17,9,23,26)          48.4165         estimate D2E/DX2                !
 ! D31   D(27,9,23,12)          15.2781         estimate D2E/DX2                !
 ! D32   D(27,9,23,24)          46.9169         estimate D2E/DX2                !
 ! D33   D(27,9,23,25)         -70.079          estimate D2E/DX2                !
 ! D34   D(27,9,23,26)         168.4165         estimate D2E/DX2                !
 ! D35   D(17,9,27,1)          -66.1209         estimate D2E/DX2                !
 ! D36   D(17,9,27,28)         149.9557         estimate D2E/DX2                !
 ! D37   D(23,9,27,1)          173.8791         estimate D2E/DX2                !
 ! D38   D(23,9,27,28)          29.9557         estimate D2E/DX2                !
 ! D39   D(14,10,11,12)        -60.4514         estimate D2E/DX2                !
 ! D40   D(14,10,11,13)       -177.4473         estimate D2E/DX2                !
 ! D41   D(14,10,11,20)         61.0482         estimate D2E/DX2                !
 ! D42   D(28,10,11,12)         59.5486         estimate D2E/DX2                !
 ! D43   D(28,10,11,13)        -57.4473         estimate D2E/DX2                !
 ! D44   D(28,10,11,20)       -178.9518         estimate D2E/DX2                !
 ! D45   D(11,10,14,15)        138.7517         estimate D2E/DX2                !
 ! D46   D(11,10,14,16)         21.7558         estimate D2E/DX2                !
 ! D47   D(11,10,14,21)        -99.7487         estimate D2E/DX2                !
 ! D48   D(28,10,14,15)         18.7517         estimate D2E/DX2                !
 ! D49   D(28,10,14,16)        -98.2442         estimate D2E/DX2                !
 ! D50   D(28,10,14,21)        140.2513         estimate D2E/DX2                !
 ! D51   D(11,10,28,4)          70.2006         estimate D2E/DX2                !
 ! D52   D(11,10,28,27)        -68.97           estimate D2E/DX2                !
 ! D53   D(14,10,28,4)        -169.7994         estimate D2E/DX2                !
 ! D54   D(14,10,28,27)         51.03           estimate D2E/DX2                !
 ! D55   D(10,11,12,23)         22.2512         estimate D2E/DX2                !
 ! D56   D(10,11,12,24)        -82.5309         estimate D2E/DX2                !
 ! D57   D(13,11,12,23)        139.2466         estimate D2E/DX2                !
 ! D58   D(13,11,12,24)         34.4646         estimate D2E/DX2                !
 ! D59   D(20,11,12,23)        -99.241          estimate D2E/DX2                !
 ! D60   D(20,11,12,24)        155.977          estimate D2E/DX2                !
 ! D61   D(11,12,23,9)         -73.6393         estimate D2E/DX2                !
 ! D62   D(11,12,23,25)         28.5519         estimate D2E/DX2                !
 ! D63   D(11,12,23,26)        134.7538         estimate D2E/DX2                !
 ! D64   D(10,14,16,25)         17.4274         estimate D2E/DX2                !
 ! D65   D(15,14,16,25)        -99.5672         estimate D2E/DX2                !
 ! D66   D(21,14,16,25)        138.9225         estimate D2E/DX2                !
 ! D67   D(14,16,25,23)        123.1738         estimate D2E/DX2                !
 ! D68   D(9,23,25,16)         -60.0484         estimate D2E/DX2                !
 ! D69   D(12,23,25,16)        175.5859         estimate D2E/DX2                !
 ! D70   D(24,23,25,16)       -177.043          estimate D2E/DX2                !
 ! D71   D(26,23,25,16)         61.4466         estimate D2E/DX2                !
 ! D72   D(1,27,28,4)           72.1034         estimate D2E/DX2                !
 ! D73   D(1,27,28,10)        -147.8516         estimate D2E/DX2                !
 ! D74   D(9,27,28,4)         -139.9659         estimate D2E/DX2                !
 ! D75   D(9,27,28,10)           0.079          estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    168 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          6           0        0.000000    0.000000    1.436998
      3          6           0        1.109664    0.000000    2.280173
      4          6           0        2.494121   -0.000151    1.895154
      5          1           0       -0.953533    0.000390   -0.515460
      6          1           0       -0.979278    0.000160    1.911807
      7          1           0        0.914596    0.000000    3.350863
      8          1           0        3.246217   -0.000560    2.675716
      9          7           0        1.649968   -1.630661   -1.196226
     10          7           0        3.810298    0.001241    0.030798
     11          6           0        4.431052   -1.302364    0.306800
     12          1           0        3.831060   -2.090663   -0.209543
     13          1           0        4.377656   -1.488130    1.407092
     14          6           0        3.810459    0.247012   -1.418511
     15          1           0        2.827442    0.699694   -1.695591
     16          1           0        3.900329   -0.737283   -1.939173
     17          6           0        0.719688   -2.767016   -1.131594
     18          1           0        0.399929   -2.895960   -0.068982
     19          1           0        1.270794   -3.687137   -1.444102
     20          1           0        5.446239   -1.317206   -0.030949
     21          1           0        4.616484    0.895273   -1.692336
     22          1           0       -0.126924   -2.599466   -1.764108
     23          6           0        3.033127   -2.128119   -1.178658
     24          1           0        3.262797   -2.483603   -0.144783
     25          1           0        3.713962   -1.274014   -1.413115
     26          1           0        3.159835   -2.919167   -1.887946
     27          5           0        1.457021   -0.856964   -0.177617
     28          5           0        2.592765    0.000246    0.467850
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.436998   0.000000
     3  C    2.535851   1.393663   0.000000
     4  C    3.132451   2.535852   1.436998   0.000000
     5  H    1.083939   2.172860   3.474528   4.206825   0.000000
     6  H    2.148020   1.088315   2.121172   3.473439   2.427404
     7  H    3.473437   2.121170   1.088315   2.148020   4.293991
     8  H    4.206825   3.474528   2.172858   1.083939   5.274609
     9  N    2.610059   3.509319   3.877671   3.595523   3.146743
    10  N    3.810422   4.061498   3.514700   2.282136   4.795047
    11  C    4.628661   4.754758   4.077005   2.823177   5.600628
    12  H    4.369417   4.664654   4.239759   3.253828   5.230528
    13  H    4.833043   4.623775   3.695480   2.449487   5.859477
    14  C    4.073424   4.768075   4.586455   3.574103   4.855094
    15  H    3.370315   4.277512   4.387143   3.673463   4.022126
    16  H    4.417753   5.211015   5.112169   4.150041   5.111858
    17  C    3.074871   3.843435   4.410057   4.468261   3.292085
    18  H    2.924258   3.288541   3.795897   4.077889   3.228009
    19  H    4.158765   4.848777   5.243202   5.122599   4.405435
    20  H    5.603348   5.792359   5.087455   3.762912   6.551938
    21  H    4.997744   5.648555   5.374024   4.263367   5.762893
    22  H    3.144107   4.125581   4.964130   5.197742   3.000276
    23  C    3.888185   4.535461   4.493564   3.777181   4.567695
    24  H    4.103059   4.395015   4.084688   3.304503   4.907653
    25  H    4.172951   4.851780   4.695302   3.749051   4.920914
    26  H    4.697918   5.437035   5.486160   4.824487   5.227554
    27  B    1.699661   2.337580   2.625981   2.471049   2.580691
    28  B    2.634637   2.767974   2.341817   1.430709   3.680099
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.378579   0.000000
     8  H    4.293991   2.427402   0.000000
     9  N    4.385475   4.886292   4.494127   0.000000
    10  N    5.145700   4.405442   2.704400   2.972493   0.000000
    11  C    5.791743   4.829900   2.951320   3.178253   1.470000
    12  H    5.657828   5.055010   3.610442   2.437685   2.105768
    13  H    5.582695   4.240938   2.258855   3.773309   2.105780
    14  C    5.838967   5.585156   4.140333   2.871025   1.470000
    15  H    5.290915   5.441989   4.446802   2.658263   2.105768
    16  H    6.259747   6.119041   4.718879   2.532630   2.105780
    17  C    4.450397   5.271317   5.341557   1.470000   4.308859
    18  H    3.770046   4.510743   4.900823   2.105768   4.475975
    19  H    5.470019   6.059170   5.870779   2.105780   4.714716
    20  H    6.840835   5.805814   3.728229   3.983440   2.102004
    21  H    6.715923   6.319758   4.664764   3.927682   2.102004
    22  H    4.582240   5.831374   6.151783   2.102004   5.048473
    23  C    5.493627   5.434485   4.407734   1.470000   2.569233
    24  H    5.328587   4.888954   3.757791   2.105768   2.550498
    25  H    5.891106   5.670542   4.308017   2.105780   1.928845
    26  H    6.331892   6.403730   5.417817   2.102004   3.554358
    27  B    3.322034   3.671346   3.475076   1.293600   2.513536
    28  B    3.852857   3.335868   2.302536   2.513538   1.293600
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.117146   0.000000
    13  H    1.117140   1.809785   0.000000
    14  C    2.400500   2.631873   3.363995   0.000000
    15  H    3.254131   3.316878   4.100777   1.117146   0.000000
    16  H    2.376000   2.197283   3.462528   1.117140   1.809785
    17  C    4.241274   3.314856   4.632624   4.326609   4.096192
    18  H    4.350944   3.527170   4.470245   4.830240   4.633292
    19  H    4.328976   3.260035   4.755789   4.682743   4.661618
    20  H    1.070000   1.799704   1.799735   2.654785   3.700948
    21  H    2.976666   3.425110   3.917155   1.070000   1.799704
    22  H    5.171681   4.282662   5.619860   4.870817   4.429156
    23  C    2.200603   1.255900   2.983865   2.510582   2.882022
    24  H    1.721648   0.693916   2.154575   3.062446   3.567621
    25  H    1.863634   1.459182   2.905151   1.524094   2.182025
    26  H    3.007816   1.988466   3.793182   3.266247   3.639181
    27  B    3.045964   2.675648   3.382274   2.880495   2.570113
    28  B    2.258767   2.522724   2.506646   2.258767   2.285776
                   16         17         18         19         20
    16  H    0.000000
    17  C    3.858558   0.000000
    18  H    4.517776   1.117146   0.000000
    19  H    3.982611   1.117140   1.809785   0.000000
    20  H    2.523384   5.064944   5.287642   5.004790   0.000000
    21  H    1.799735   5.376970   5.898141   5.679238   2.888558
    22  H    4.440399   1.070000   1.799704   1.799735   5.975633
    23  C    1.806889   2.400500   2.958833   2.367871   2.792477
    24  H    2.583779   2.742539   2.893406   2.665483   2.478076
    25  H    0.774306   3.357676   3.926859   3.434122   2.216536
    26  H    2.304684   2.559206   3.305488   2.086925   3.352963
    27  B    3.014491   2.258767   2.299293   3.106210   4.018357
    28  B    2.836799   3.704642   3.672156   4.358894   3.182262
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.892222   0.000000
    23  C    3.451346   3.248206   0.000000
    24  H    3.955274   3.758437   1.117146   0.000000
    25  H    2.366077   4.078287   1.117140   1.809785   0.000000
    26  H    4.087792   3.304593   1.070000   1.799704   1.799735
    27  B    3.917514   2.839393   2.258767   2.430608   2.606563
    28  B    3.092396   4.374568   2.726691   2.644573   2.533545
                   26         27         28
    26  H    0.000000
    27  B    3.174505   0.000000
    28  B    3.793984   1.562482   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.961934    0.687789    1.021987
      2          6           0       -2.694497   -0.210599    0.172744
      3          6           0       -2.197140   -1.318486   -0.511010
      4          6           0       -0.844026   -1.802253   -0.514966
      5          1           0       -2.495977    1.508857    1.486282
      6          1           0       -3.754832    0.004974    0.055928
      7          1           0       -2.905956   -1.885775   -1.111170
      8          1           0       -0.613438   -2.683623   -1.102281
      9          7           0        0.360520    1.516291    0.166299
     10          7           0        1.205865   -1.326320    0.367972
     11          6           0        1.850835   -1.068955   -0.927666
     12          1           0        1.774180    0.024291   -1.144353
     13          1           0        1.283351   -1.621336   -1.715599
     14          6           0        1.894502   -0.562621    1.418421
     15          1           0        1.121665   -0.137033    2.103704
     16          1           0        2.436615    0.285765    0.934316
     17          6           0       -0.217001    2.620703   -0.613215
     18          1           0       -0.999478    2.198382   -1.289522
     19          1           0        0.591247    3.060408   -1.246774
     20          1           0        2.874311   -1.380509   -0.909437
     21          1           0        2.574811   -1.188613    1.957136
     22          1           0       -0.636269    3.362208    0.034307
     23          6           0        1.609168    1.069456   -0.467828
     24          1           0        1.346823    0.508721   -1.397756
     25          1           0        2.122644    0.365187    0.230993
     26          1           0        2.238642    1.904597   -0.694106
     27          5           0       -0.478435    0.532479    0.207151
     28          5           0       -0.034063   -0.961780    0.312375
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.3026493      1.0128649      0.7134880
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       725.1386840940 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state of the initial guess is 1-A.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988351.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.149292005     A.U. after   18 cycles
             Convg  =    0.4684D-08             -V/T =  2.0031

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

            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) (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) (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)
                 (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) (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) (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) (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) (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 --  -14.32240 -14.30106 -10.21731 -10.19765 -10.19290
 Alpha  occ. eigenvalues --  -10.18754 -10.18459 -10.16258 -10.14777 -10.13719
 Alpha  occ. eigenvalues --   -6.69676  -6.65938  -0.96273  -0.91339  -0.80683
 Alpha  occ. eigenvalues --   -0.79311  -0.73659  -0.69077  -0.67789  -0.61605
 Alpha  occ. eigenvalues --   -0.61206  -0.58411  -0.54937  -0.50932  -0.49566
 Alpha  occ. eigenvalues --   -0.47334  -0.46420  -0.44948  -0.43946  -0.42835
 Alpha  occ. eigenvalues --   -0.40142  -0.38807  -0.38432  -0.37094  -0.35846
 Alpha  occ. eigenvalues --   -0.34839  -0.32006  -0.31284  -0.30676  -0.27510
 Alpha  occ. eigenvalues --   -0.26181  -0.22399  -0.17946  -0.16542
 Alpha virt. eigenvalues --   -0.08344   0.01725   0.04964   0.08515   0.09343
 Alpha virt. eigenvalues --    0.11165   0.11872   0.13434   0.14040   0.15053
 Alpha virt. eigenvalues --    0.15296   0.15916   0.16611   0.17085   0.17807
 Alpha virt. eigenvalues --    0.18126   0.18643   0.19282   0.20592   0.21697
 Alpha virt. eigenvalues --    0.22266   0.25234   0.27081   0.29160   0.31210
 Alpha virt. eigenvalues --    0.33861   0.36262   0.36583   0.39673   0.40457
 Alpha virt. eigenvalues --    0.43035   0.44158   0.48789   0.50958   0.51261
 Alpha virt. eigenvalues --    0.53117   0.53918   0.55076   0.55589   0.56598
 Alpha virt. eigenvalues --    0.58214   0.59874   0.60147   0.60893   0.62308
 Alpha virt. eigenvalues --    0.64163   0.65208   0.65700   0.68078   0.68374
 Alpha virt. eigenvalues --    0.70039   0.70705   0.72785   0.73494   0.74985
 Alpha virt. eigenvalues --    0.75786   0.78546   0.79216   0.80932   0.82794
 Alpha virt. eigenvalues --    0.83625   0.84352   0.84611   0.85408   0.86024
 Alpha virt. eigenvalues --    0.87320   0.88258   0.89310   0.90641   0.91226
 Alpha virt. eigenvalues --    0.91652   0.92503   0.93581   0.95102   0.97011
 Alpha virt. eigenvalues --    0.98510   1.00593   1.03691   1.03890   1.05635
 Alpha virt. eigenvalues --    1.07497   1.09638   1.10710   1.12276   1.17500
 Alpha virt. eigenvalues --    1.20506   1.23080   1.24527   1.26802   1.27694
 Alpha virt. eigenvalues --    1.31839   1.34320   1.36144   1.38026   1.40709
 Alpha virt. eigenvalues --    1.44214   1.45617   1.46570   1.50225   1.52212
 Alpha virt. eigenvalues --    1.54840   1.56541   1.59825   1.61815   1.66574
 Alpha virt. eigenvalues --    1.67667   1.69550   1.72987   1.75821   1.79900
 Alpha virt. eigenvalues --    1.81393   1.82123   1.83578   1.86833   1.87756
 Alpha virt. eigenvalues --    1.89608   1.91310   1.92645   1.93590   1.95729
 Alpha virt. eigenvalues --    1.96663   1.97030   1.98911   2.00664   2.01092
 Alpha virt. eigenvalues --    2.02144   2.03034   2.04550   2.04685   2.05821
 Alpha virt. eigenvalues --    2.08651   2.09434   2.10769   2.12174   2.14286
 Alpha virt. eigenvalues --    2.15967   2.16484   2.18156   2.21898   2.25163
 Alpha virt. eigenvalues --    2.26320   2.28039   2.29272   2.32396   2.35971
 Alpha virt. eigenvalues --    2.36292   2.39004   2.40638   2.41514   2.42836
 Alpha virt. eigenvalues --    2.44285   2.46456   2.47428   2.48219   2.50458
 Alpha virt. eigenvalues --    2.50870   2.53663   2.55185   2.56233   2.57290
 Alpha virt. eigenvalues --    2.58786   2.60898   2.62448   2.62853   2.65525
 Alpha virt. eigenvalues --    2.66400   2.68794   2.69168   2.73416   2.74366
 Alpha virt. eigenvalues --    2.78581   2.81162   2.84031   2.85678   2.87474
 Alpha virt. eigenvalues --    2.88776   2.90035   2.91717   2.93515   2.98060
 Alpha virt. eigenvalues --    2.99942   3.03204   3.04174   3.10137   3.16941
 Alpha virt. eigenvalues --    3.19664   3.21753   3.24309   3.27495   3.30160
 Alpha virt. eigenvalues --    3.32792   3.35581   3.36778   3.38603   3.45169
 Alpha virt. eigenvalues --    3.45960   3.50254   3.50826   3.52317   3.66060
 Alpha virt. eigenvalues --    3.69084   3.71113   3.73585   3.86525   4.25276
 Alpha virt. eigenvalues --    4.35983   4.38086   4.43844   4.48452   4.53492
 Alpha virt. eigenvalues --    4.58650   4.62187   4.67960   4.72286   4.79242
 Alpha virt. eigenvalues --    4.83976
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  C    5.204524   0.522917  -0.059564  -0.014452   0.321168  -0.050460
     2  C    0.522917   4.977736   0.415326  -0.044560  -0.032508   0.366404
     3  C   -0.059564   0.415326   4.910190   0.555789   0.006734  -0.052428
     4  C   -0.014452  -0.044560   0.555789   5.020344   0.000056   0.005254
     5  H    0.321168  -0.032508   0.006734   0.000056   0.683211  -0.010185
     6  H   -0.050460   0.366404  -0.052428   0.005254  -0.010185   0.672495
     7  H    0.006469  -0.060635   0.357984  -0.044719  -0.000090  -0.010633
     8  H   -0.000059   0.005561  -0.031291   0.332859   0.000014  -0.000155
     9  N   -0.047089   0.000841   0.000628  -0.002032  -0.000414  -0.000128
    10  N    0.001139   0.001553   0.001270  -0.050300  -0.000090   0.000006
    11  C    0.000301  -0.000163   0.000029  -0.019026  -0.000001   0.000002
    12  H   -0.000346   0.000051   0.000264  -0.009590   0.000012   0.000000
    13  H    0.000011  -0.000009  -0.000343   0.012975   0.000000   0.000000
    14  C   -0.000688   0.000065  -0.000181   0.010375  -0.000039  -0.000003
    15  H    0.001586  -0.000113   0.000076  -0.000733   0.000045   0.000002
    16  H   -0.000423   0.000004   0.000048  -0.001794   0.000016   0.000000
    17  C   -0.008581  -0.000835  -0.000111  -0.000064   0.001388  -0.000029
    18  H   -0.001747   0.004291   0.000441  -0.000220   0.000843  -0.000168
    19  H    0.000564   0.000063  -0.000007  -0.000002  -0.000041   0.000000
    20  H    0.000000   0.000002  -0.000013   0.002031   0.000000   0.000000
    21  H   -0.000031   0.000002   0.000004  -0.000121   0.000000   0.000000
    22  H    0.001640  -0.000281   0.000003  -0.000008   0.000088   0.000010
    23  C    0.006939   0.000078  -0.000496   0.002587  -0.000183   0.000009
    24  H   -0.000398   0.000074   0.000433   0.003239  -0.000005  -0.000002
    25  H    0.000973  -0.000055  -0.000117   0.002827  -0.000024   0.000001
    26  H   -0.000205  -0.000001  -0.000001  -0.000103   0.000007   0.000000
    27  B    0.319500   0.014455   0.003122  -0.065276  -0.033483   0.003983
    28  B    0.029081  -0.051082  -0.020624   0.465871   0.000081   0.001297
              7          8          9         10         11         12
     1  C    0.006469  -0.000059  -0.047089   0.001139   0.000301  -0.000346
     2  C   -0.060635   0.005561   0.000841   0.001553  -0.000163   0.000051
     3  C    0.357984  -0.031291   0.000628   0.001270   0.000029   0.000264
     4  C   -0.044719   0.332859  -0.002032  -0.050300  -0.019026  -0.009590
     5  H   -0.000090   0.000014  -0.000414  -0.000090  -0.000001   0.000012
     6  H   -0.010633  -0.000155  -0.000128   0.000006   0.000002   0.000000
     7  H    0.677881  -0.008836  -0.000010  -0.000232  -0.000003   0.000003
     8  H   -0.008836   0.676664  -0.000078  -0.000165  -0.001354   0.000735
     9  N   -0.000010  -0.000078   6.686581  -0.011713   0.026593   0.019245
    10  N   -0.000232  -0.000165  -0.011713   6.663536   0.320700  -0.069217
    11  C   -0.000003  -0.001354   0.026593   0.320700   5.453043   0.597963
    12  H    0.000003   0.000735   0.019245  -0.069217   0.597963   0.928037
    13  H    0.000004   0.000297  -0.000902  -0.038679   0.358534  -0.068475
    14  C    0.000007  -0.000353   0.017620   0.332071  -0.067968  -0.019217
    15  H    0.000001   0.000010  -0.001069  -0.041864   0.006695   0.001893
    16  H    0.000000   0.000050   0.019791  -0.063263   0.001365   0.040786
    17  C   -0.000005   0.000013   0.285685  -0.000020  -0.001715  -0.001317
    18  H    0.000015   0.000010  -0.049758  -0.000004  -0.000097   0.000555
    19  H    0.000000  -0.000001  -0.037753   0.000040  -0.000217  -0.000178
    20  H    0.000000  -0.000094  -0.000284  -0.045356   0.337506  -0.057170
    21  H    0.000000   0.000018   0.000119  -0.043927  -0.001515  -0.001733
    22  H    0.000000   0.000000  -0.038216  -0.000010   0.000026  -0.000048
    23  C   -0.000012  -0.000012   0.211335   0.033907  -0.433898  -0.413138
    24  H    0.000001  -0.000109  -0.047170   0.002140  -0.234672  -0.056974
    25  H    0.000000  -0.000101  -0.086678   0.017011  -0.038498  -0.096213
    26  H    0.000000   0.000002  -0.009786   0.001206   0.023658   0.024150
    27  B   -0.000470   0.009236   0.467974  -0.068547   0.014578   0.024867
    28  B    0.009028  -0.051163  -0.061287   0.389734  -0.036053  -0.019571
             13         14         15         16         17         18
     1  C    0.000011  -0.000688   0.001586  -0.000423  -0.008581  -0.001747
     2  C   -0.000009   0.000065  -0.000113   0.000004  -0.000835   0.004291
     3  C   -0.000343  -0.000181   0.000076   0.000048  -0.000111   0.000441
     4  C    0.012975   0.010375  -0.000733  -0.001794  -0.000064  -0.000220
     5  H    0.000000  -0.000039   0.000045   0.000016   0.001388   0.000843
     6  H    0.000000  -0.000003   0.000002   0.000000  -0.000029  -0.000168
     7  H    0.000004   0.000007   0.000001   0.000000  -0.000005   0.000015
     8  H    0.000297  -0.000353   0.000010   0.000050   0.000013   0.000010
     9  N   -0.000902   0.017620  -0.001069   0.019791   0.285685  -0.049758
    10  N   -0.038679   0.332071  -0.041864  -0.063263  -0.000020  -0.000004
    11  C    0.358534  -0.067968   0.006695   0.001365  -0.001715  -0.000097
    12  H   -0.068475  -0.019217   0.001893   0.040786  -0.001317   0.000555
    13  H    0.620067   0.006658  -0.000323  -0.001326   0.000073  -0.000017
    14  C    0.006658   5.163894   0.378343   0.368268  -0.000731   0.000081
    15  H   -0.000323   0.378343   0.569479  -0.012916   0.000124  -0.000006
    16  H   -0.001326   0.368268  -0.012916   0.831789  -0.000762   0.000084
    17  C    0.000073  -0.000731   0.000124  -0.000762   4.858616   0.388892
    18  H   -0.000017   0.000081  -0.000006   0.000084   0.388892   0.634002
    19  H    0.000009   0.000047  -0.000011  -0.000258   0.377033  -0.032009
    20  H   -0.011205   0.002790  -0.000422  -0.009080   0.000011  -0.000001
    21  H    0.000124   0.369604  -0.030201  -0.040689   0.000008   0.000001
    22  H   -0.000001   0.000019  -0.000008   0.000082   0.385716  -0.037552
    23  C    0.014511  -0.156647   0.004136  -0.196709  -0.052689  -0.001348
    24  H    0.023278   0.023322  -0.000574   0.013111   0.000028   0.004129
    25  H    0.004316  -0.126032  -0.011864  -0.123982   0.008360  -0.001031
    26  H   -0.000493   0.001819  -0.000026   0.012559  -0.014696  -0.000426
    27  B   -0.004855  -0.024881   0.005139   0.023257  -0.033184  -0.018047
    28  B   -0.003485  -0.082187  -0.002241  -0.002620   0.004907   0.000135
             19         20         21         22         23         24
     1  C    0.000564   0.000000  -0.000031   0.001640   0.006939  -0.000398
     2  C    0.000063   0.000002   0.000002  -0.000281   0.000078   0.000074
     3  C   -0.000007  -0.000013   0.000004   0.000003  -0.000496   0.000433
     4  C   -0.000002   0.002031  -0.000121  -0.000008   0.002587   0.003239
     5  H   -0.000041   0.000000   0.000000   0.000088  -0.000183  -0.000005
     6  H    0.000000   0.000000   0.000000   0.000010   0.000009  -0.000002
     7  H    0.000000   0.000000   0.000000   0.000000  -0.000012   0.000001
     8  H   -0.000001  -0.000094   0.000018   0.000000  -0.000012  -0.000109
     9  N   -0.037753  -0.000284   0.000119  -0.038216   0.211335  -0.047170
    10  N    0.000040  -0.045356  -0.043927  -0.000010   0.033907   0.002140
    11  C   -0.000217   0.337506  -0.001515   0.000026  -0.433898  -0.234672
    12  H   -0.000178  -0.057170  -0.001733  -0.000048  -0.413138  -0.056974
    13  H    0.000009  -0.011205   0.000124  -0.000001   0.014511   0.023278
    14  C    0.000047   0.002790   0.369604   0.000019  -0.156647   0.023322
    15  H   -0.000011  -0.000422  -0.030201  -0.000008   0.004136  -0.000574
    16  H   -0.000258  -0.009080  -0.040689   0.000082  -0.196709   0.013111
    17  C    0.377033   0.000011   0.000008   0.385716  -0.052689   0.000028
    18  H   -0.032009  -0.000001   0.000001  -0.037552  -0.001348   0.004129
    19  H    0.619893   0.000000   0.000000  -0.027554  -0.004896  -0.000683
    20  H    0.000000   0.656812   0.004078   0.000000   0.019003   0.007034
    21  H    0.000000   0.004078   0.614503  -0.000001   0.008239  -0.000269
    22  H   -0.027554   0.000000  -0.000001   0.580111   0.004027  -0.000114
    23  C   -0.004896   0.019003   0.008239   0.004027   5.901209   0.477451
    24  H   -0.000683   0.007034  -0.000269  -0.000114   0.477451   0.759208
    25  H    0.001268   0.014480   0.007191  -0.000281   0.565624  -0.073484
    26  H    0.004525  -0.001783  -0.000186   0.001135   0.286629  -0.041198
    27  B   -0.000859  -0.001289  -0.000813   0.003016  -0.107275  -0.011287
    28  B   -0.000412   0.001780   0.004068  -0.000116   0.036309   0.001642
             25         26         27         28
     1  C    0.000973  -0.000205   0.319500   0.029081
     2  C   -0.000055  -0.000001   0.014455  -0.051082
     3  C   -0.000117  -0.000001   0.003122  -0.020624
     4  C    0.002827  -0.000103  -0.065276   0.465871
     5  H   -0.000024   0.000007  -0.033483   0.000081
     6  H    0.000001   0.000000   0.003983   0.001297
     7  H    0.000000   0.000000  -0.000470   0.009028
     8  H   -0.000101   0.000002   0.009236  -0.051163
     9  N   -0.086678  -0.009786   0.467974  -0.061287
    10  N    0.017011   0.001206  -0.068547   0.389734
    11  C   -0.038498   0.023658   0.014578  -0.036053
    12  H   -0.096213   0.024150   0.024867  -0.019571
    13  H    0.004316  -0.000493  -0.004855  -0.003485
    14  C   -0.126032   0.001819  -0.024881  -0.082187
    15  H   -0.011864  -0.000026   0.005139  -0.002241
    16  H   -0.123982   0.012559   0.023257  -0.002620
    17  C    0.008360  -0.014696  -0.033184   0.004907
    18  H   -0.001031  -0.000426  -0.018047   0.000135
    19  H    0.001268   0.004525  -0.000859  -0.000412
    20  H    0.014480  -0.001783  -0.001289   0.001780
    21  H    0.007191  -0.000186  -0.000813   0.004068
    22  H   -0.000281   0.001135   0.003016  -0.000116
    23  C    0.565624   0.286629  -0.107275   0.036309
    24  H   -0.073484  -0.041198  -0.011287   0.001642
    25  H    0.927137  -0.043712  -0.032372  -0.001056
    26  H   -0.043712   0.655058   0.006105   0.001215
    27  B   -0.032372   0.006105   3.879070   0.396491
    28  B   -0.001056   0.001215   0.396491   3.732258
 Mulliken atomic charges:
              1
     1  C   -0.232769
     2  C   -0.119182
     3  C   -0.087164
     4  C   -0.161206
     5  H    0.063400
     6  H    0.074729
     7  H    0.074251
     8  H    0.068303
     9  N   -0.342044
    10  N   -0.330926
    11  C   -0.305812
    12  H    0.174627
    13  H    0.089256
    14  C   -0.196057
    15  H    0.134844
    16  H    0.142610
    17  C   -0.196117
    18  H    0.108951
    19  H    0.101435
    20  H    0.081170
    21  H    0.111526
    22  H    0.128317
    23  C   -0.204690
    24  H    0.151849
    25  H    0.086309
    26  H    0.094548
    27  B    0.231844
    28  B    0.257999
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  C   -0.169369
     2  C   -0.044454
     3  C   -0.012913
     4  C   -0.092902
     9  N   -0.342044
    10  N   -0.330926
    11  C    0.039240
    14  C    0.192923
    17  C    0.142586
    23  C    0.128016
    27  B    0.231844
    28  B    0.257999
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=           1837.2194
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.8689    Y=              2.2825    Z=             -1.3999  Tot=              2.8150
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -70.2284   YY=            -75.3896   ZZ=            -73.3126
   XY=              2.1367   XZ=              1.7171   YZ=             -0.8680
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.7484   YY=             -2.4127   ZZ=             -0.3357
   XY=              2.1367   XZ=              1.7171   YZ=             -0.8680
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              7.1603  YYY=             19.9111  ZZZ=             -1.2296  XYY=             -3.8023
  XXY=              6.2898  XXZ=             -1.5797  XZZ=              5.4695  YZZ=              0.5831
  YYZ=             -5.4985  XYZ=             -5.5113
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1215.8606 YYYY=           -915.3973 ZZZZ=           -356.6892 XXXY=              7.7546
 XXXZ=             18.9610 YYYX=              6.6109 YYYZ=              6.2404 ZZZX=              6.9190
 ZZZY=             -3.4569 XXYY=           -367.0184 XXZZ=           -272.0403 YYZZ=           -210.4065
 XXYZ=              3.7006 YYXZ=              1.0492 ZZXY=             -1.0030
 N-N= 7.251386840940D+02 E-N=-2.548627826026D+03  KE= 4.716749599211D+02
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.036082784   -0.050969485    0.072624709
      2        6          -0.062533545    0.007304936   -0.084429034
      3        6           0.097365203   -0.006280210    0.035812373
      4        6          -0.089612641    0.001831924    0.091531337
      5        1          -0.003754186   -0.000145586   -0.000702029
      6        1          -0.000968198    0.006693511    0.007347584
      7        1          -0.005953017    0.002996600    0.002324905
      8        1           0.001287023    0.007970784    0.002008205
      9        7           0.024404745   -0.107804620   -0.067850545
     10        7           0.130112395    0.001739741   -0.097519111
     11        6           0.098760136    0.048185328    0.113711650
     12        1           0.201261469    0.104440254    0.059242586
     13        1           0.009864566    0.005152938   -0.009736500
     14        6           0.007071191    0.058665888   -0.009443241
     15        1           0.017097187   -0.005432403   -0.003801418
     16        1           0.038753006    0.117608578   -0.090892625
     17        6           0.004466457   -0.022066738    0.005548950
     18        1          -0.003701224   -0.007546634   -0.016105519
     19        1          -0.013867338    0.009304086    0.003035991
     20        1           0.024415933    0.004526908    0.001453939
     21        1           0.012613905    0.013271632   -0.005929339
     22        1          -0.014849068   -0.001011172   -0.007745271
     23        6          -0.118220228   -0.077015293   -0.082997832
     24        1          -0.168312109   -0.126299788   -0.024704421
     25        1          -0.055100170   -0.129057025    0.061868128
     26        1           0.003527428   -0.016382234   -0.016060181
     27        5          -0.112192587    0.171640507    0.005706790
     28        5          -0.058019117   -0.011322424    0.055699919
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.201261469 RMS     0.064132080

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.196360299 RMS     0.038058815
 Search for a local minimum.
 Step number   1 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00457   0.00704   0.00766   0.00787   0.01297
     Eigenvalues ---    0.01606   0.01771   0.01858   0.01895   0.01927
     Eigenvalues ---    0.02025   0.02136   0.02913   0.03169   0.03753
     Eigenvalues ---    0.03850   0.04283   0.05096   0.05712   0.05815
     Eigenvalues ---    0.06732   0.07371   0.07409   0.07698   0.07815
     Eigenvalues ---    0.09110   0.09212   0.09536   0.10854   0.10934
     Eigenvalues ---    0.11095   0.11656   0.12279   0.13526   0.14605
     Eigenvalues ---    0.15316   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16262   0.17422   0.17790
     Eigenvalues ---    0.18954   0.19625   0.20269   0.21879   0.23396
     Eigenvalues ---    0.25431   0.27156   0.29200   0.30685   0.31855
     Eigenvalues ---    0.31855   0.31856   0.31856   0.32408   0.32955
     Eigenvalues ---    0.34558   0.35008   0.35008   0.35033   0.35523
     Eigenvalues ---    0.35523   0.35740   0.36442   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37597   0.38415   0.40510
     Eigenvalues ---    0.45153   0.62724   0.65980
 RFO step:  Lambda=-3.36372471D-01 EMin= 4.56900364D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.453
 Iteration  1 RMS(Cart)=  0.04669961 RMS(Int)=  0.00079892
 Iteration  2 RMS(Cart)=  0.00059990 RMS(Int)=  0.00043015
 Iteration  3 RMS(Cart)=  0.00000114 RMS(Int)=  0.00043014
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00043014
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.71553  -0.03692   0.00000  -0.02394  -0.02397   2.69157
    R2        2.04835   0.00363   0.00000   0.00238   0.00238   2.05073
    R3        3.21189  -0.02887   0.00000  -0.02548  -0.02545   3.18645
    R4        2.63364   0.06272   0.00000   0.03407   0.03397   2.66761
    R5        2.05662   0.00407   0.00000   0.00269   0.00269   2.05930
    R6        2.71553  -0.04214   0.00000  -0.02637  -0.02647   2.68907
    R7        2.05662   0.00335   0.00000   0.00221   0.00221   2.05883
    R8        2.04835   0.00234   0.00000   0.00153   0.00153   2.04988
    R9        2.70365   0.09440   0.00000   0.05853   0.05854   2.76219
   R10        2.77790   0.03352   0.00000   0.02188   0.02188   2.79978
   R11        2.77790   0.03146   0.00000   0.01851   0.01848   2.79638
   R12        2.44455   0.16404   0.00000   0.07341   0.07353   2.51808
   R13        2.77790   0.04140   0.00000   0.02541   0.02509   2.80299
   R14        2.77790   0.05067   0.00000   0.02862   0.02794   2.80583
   R15        2.44455   0.19636   0.00000   0.08783   0.08778   2.53233
   R16        2.11110   0.11842   0.00000   0.08378   0.08422   2.19532
   R17        2.11109  -0.01092   0.00000  -0.00755  -0.00755   2.10354
   R18        2.02201   0.02265   0.00000   0.01447   0.01447   2.03648
   R19        2.37331   0.14053   0.00000   0.11665   0.11861   2.49192
   R20        1.31131   0.17517   0.00000   0.11137   0.11259   1.42390
   R21        2.11110  -0.01630   0.00000  -0.01127  -0.01127   2.09983
   R22        2.11109   0.04480   0.00000   0.02860   0.02834   2.13943
   R23        2.02201   0.01906   0.00000   0.01218   0.01218   2.03418
   R24        1.46323   0.17234   0.00000   0.11582   0.11618   1.57941
   R25        2.11110  -0.01338   0.00000  -0.00925  -0.00925   2.10185
   R26        2.11109  -0.01536   0.00000  -0.01062  -0.01062   2.10047
   R27        2.02201   0.01617   0.00000   0.01033   0.01033   2.03234
   R28        2.11110   0.02351   0.00000   0.01090   0.00855   2.11965
   R29        2.11109   0.03939   0.00000   0.02532   0.02524   2.13633
   R30        2.02201   0.02318   0.00000   0.01481   0.01481   2.03682
   R31        2.95266   0.07883   0.00000   0.06501   0.06523   3.01789
    A1        2.06638  -0.01698   0.00000  -0.01404  -0.01415   2.05223
    A2        1.67549   0.03297   0.00000   0.02888   0.02897   1.70446
    A3        2.35265  -0.01038   0.00000  -0.00782  -0.00780   2.34485
    A4        2.22057   0.00342   0.00000   0.00205   0.00200   2.22257
    A5        2.02226   0.00466   0.00000   0.00478   0.00481   2.02707
    A6        2.04036  -0.00808   0.00000  -0.00684  -0.00681   2.03355
    A7        2.22057  -0.00094   0.00000  -0.00035  -0.00049   2.22008
    A8        2.04036  -0.00512   0.00000  -0.00492  -0.00485   2.03551
    A9        2.02226   0.00605   0.00000   0.00527   0.00534   2.02760
   A10        2.06638  -0.00669   0.00000  -0.00739  -0.00737   2.05900
   A11        1.91105   0.01244   0.00000   0.01393   0.01386   1.92491
   A12        2.30576  -0.00575   0.00000  -0.00654  -0.00652   2.29925
   A13        1.91063   0.00795   0.00000   0.00836   0.00827   1.91891
   A14        1.91063   0.00969   0.00000   0.01089   0.01067   1.92130
   A15        1.91063   0.00255   0.00000   0.00373   0.00368   1.91431
   A16        1.91063   0.03328   0.00000   0.02864   0.02820   1.93883
   A17        1.91063  -0.00307   0.00000   0.00124   0.00127   1.91190
   A18        1.91063  -0.00494   0.00000  -0.00256  -0.00270   1.90793
   A19        1.88829  -0.02977   0.00000  -0.02861  -0.02826   1.86003
   A20        1.88831   0.00990   0.00000   0.00822   0.00824   1.89655
   A21        1.93230   0.00243   0.00000   0.00263   0.00259   1.93489
   A22        1.88832   0.01190   0.00000   0.01120   0.01102   1.89935
   A23        1.93251   0.01447   0.00000   0.01450   0.01446   1.94697
   A24        1.93257  -0.00927   0.00000  -0.00834  -0.00841   1.92416
   A25        2.37306   0.04418   0.00000   0.03518   0.03439   2.40744
   A26        2.49189   0.06292   0.00000   0.05699   0.05477   2.54666
   A27        1.88829   0.01601   0.00000   0.01104   0.01090   1.89919
   A28        1.88831   0.01883   0.00000   0.01294   0.01239   1.90070
   A29        1.93230  -0.01683   0.00000  -0.00872  -0.00835   1.92396
   A30        1.88832  -0.02766   0.00000  -0.02315  -0.02280   1.86552
   A31        1.93251  -0.00284   0.00000  -0.00397  -0.00397   1.92854
   A32        1.93257   0.01281   0.00000   0.01191   0.01185   1.94443
   A33        1.84912   0.01633   0.00000   0.01930   0.01986   1.86898
   A34        1.88829   0.01721   0.00000   0.01590   0.01585   1.90414
   A35        1.88831   0.00719   0.00000   0.00655   0.00651   1.89482
   A36        1.93230   0.00079   0.00000   0.00052   0.00051   1.93282
   A37        1.88832  -0.00822   0.00000  -0.00707  -0.00715   1.88118
   A38        1.93251  -0.00944   0.00000  -0.00861  -0.00863   1.92388
   A39        1.93257  -0.00683   0.00000  -0.00662  -0.00663   1.92595
   A40        2.21048   0.00362   0.00000  -0.00388  -0.00461   2.20587
   A41        1.88829  -0.01039   0.00000  -0.00034   0.00051   1.88880
   A42        1.88831   0.00185   0.00000  -0.00502  -0.00545   1.88286
   A43        1.93230  -0.00371   0.00000   0.00326   0.00344   1.93575
   A44        1.32012  -0.04124   0.00000  -0.02796  -0.02674   1.29338
   A45        2.04691   0.01441   0.00000   0.01254   0.01238   2.05929
   A46        1.88832   0.01131   0.00000   0.00102   0.00060   1.88892
   A47        1.93251  -0.01041   0.00000  -0.00708  -0.00703   1.92548
   A48        1.93257   0.01147   0.00000   0.00797   0.00775   1.94032
   A49        2.53088   0.04844   0.00000   0.04834   0.04802   2.57889
   A50        2.10797   0.00999   0.00000   0.00540   0.00502   2.11298
   A51        1.87898   0.00092   0.00000   0.00402   0.00384   1.88282
   A52        2.14718   0.00243   0.00000   0.00763   0.00768   2.15486
   A53        1.98444   0.03419   0.00000   0.02562   0.02549   2.00993
   A54        1.94105  -0.01948   0.00000  -0.01285  -0.01297   1.92807
   A55        2.14718  -0.00180   0.00000   0.00340   0.00336   2.15054
    D1       -3.14118  -0.00073   0.00000  -0.00068  -0.00074   3.14127
    D2        0.00025   0.00061   0.00000  -0.00058  -0.00065  -0.00041
    D3        0.53167  -0.00606   0.00000  -0.00831  -0.00842   0.52325
    D4       -2.61009  -0.00471   0.00000  -0.00822  -0.00833  -2.61842
    D5        2.60404  -0.00657   0.00000  -0.00924  -0.00934   2.59471
    D6       -1.08222   0.01575   0.00000   0.02119   0.02121  -1.06101
    D7        0.14150  -0.01479   0.00000  -0.01987  -0.01999   0.12150
    D8        2.73841   0.00752   0.00000   0.01057   0.01056   2.74897
    D9       -0.00013   0.00545   0.00000   0.00408   0.00397   0.00384
   D10        3.14159   0.00549   0.00000   0.00308   0.00298  -3.13861
   D11       -3.14156   0.00409   0.00000   0.00399   0.00389  -3.13767
   D12        0.00017   0.00414   0.00000   0.00298   0.00290   0.00306
   D13       -3.14114   0.00492   0.00000   0.00239   0.00231  -3.13883
   D14        0.00041   0.01047   0.00000   0.00901   0.00891   0.00932
   D15        0.00032   0.00487   0.00000   0.00338   0.00330   0.00362
   D16       -3.14131   0.01042   0.00000   0.01000   0.00989  -3.13142
   D17        3.14066  -0.00402   0.00000  -0.00860  -0.00864   3.13202
   D18       -0.62955   0.01124   0.00000   0.01301   0.01299  -0.61655
   D19       -0.00098   0.00256   0.00000  -0.00075  -0.00084  -0.00181
   D20        2.51200   0.01782   0.00000   0.02086   0.02080   2.53280
   D21        1.69935   0.00730   0.00000   0.00836   0.00842   1.70777
   D22       -0.34261   0.00393   0.00000   0.00468   0.00468  -0.33793
   D23       -2.46326   0.00724   0.00000   0.00831   0.00835  -2.45491
   D24       -0.39504  -0.00663   0.00000  -0.00800  -0.00801  -0.40305
   D25       -2.43701  -0.01000   0.00000  -0.01168  -0.01174  -2.44875
   D26        1.72553  -0.00669   0.00000  -0.00805  -0.00808   1.71745
   D27       -1.82774  -0.04426   0.00000  -0.03688  -0.03597  -1.86371
   D28       -1.27554   0.01480   0.00000   0.00177   0.00108  -1.27446
   D29        2.96568   0.00602   0.00000   0.00343   0.00302   2.96870
   D30        0.84503  -0.00704   0.00000  -0.00518  -0.00515   0.83987
   D31        0.26665  -0.02596   0.00000  -0.01613  -0.01535   0.25130
   D32        0.81885   0.03311   0.00000   0.02251   0.02171   0.84056
   D33       -1.22311   0.02432   0.00000   0.02418   0.02364  -1.19947
   D34        2.93942   0.01126   0.00000   0.01557   0.01547   2.95489
   D35       -1.15403   0.02294   0.00000   0.02912   0.02913  -1.12489
   D36        2.61722  -0.00296   0.00000  -0.00480  -0.00489   2.61233
   D37        3.03476   0.00570   0.00000   0.00992   0.00996   3.04472
   D38        0.52282  -0.02020   0.00000  -0.02400  -0.02407   0.49876
   D39       -1.05508  -0.00558   0.00000  -0.00841  -0.00863  -1.06370
   D40       -3.09704  -0.00899   0.00000  -0.01071  -0.01080  -3.10784
   D41        1.06549  -0.00542   0.00000  -0.00734  -0.00735   1.05814
   D42        1.03932   0.00686   0.00000   0.00675   0.00655   1.04587
   D43       -1.00264   0.00346   0.00000   0.00445   0.00437  -0.99827
   D44       -3.12330   0.00702   0.00000   0.00782   0.00782  -3.11547
   D45        2.42167   0.02124   0.00000   0.02436   0.02415   2.44582
   D46        0.37971   0.03523   0.00000   0.03886   0.03856   0.41827
   D47       -1.74094   0.01767   0.00000   0.02119   0.02107  -1.71988
   D48        0.32728   0.00765   0.00000   0.00687   0.00664   0.33392
   D49       -1.71468   0.02165   0.00000   0.02137   0.02105  -1.69363
   D50        2.44785   0.00408   0.00000   0.00370   0.00356   2.45141
   D51        1.22523  -0.01239   0.00000  -0.00871  -0.00834   1.21689
   D52       -1.20375  -0.02501   0.00000  -0.02817  -0.02809  -1.23185
   D53       -2.96356   0.02346   0.00000   0.02556   0.02545  -2.93811
   D54        0.89064   0.01083   0.00000   0.00610   0.00570   0.89634
   D55        0.38836  -0.01767   0.00000  -0.01656  -0.01616   0.37219
   D56       -1.44044   0.00629   0.00000   0.00781   0.00738  -1.43306
   D57        2.43031  -0.01557   0.00000  -0.01618  -0.01584   2.41448
   D58        0.60152   0.00840   0.00000   0.00819   0.00770   0.60922
   D59       -1.73208  -0.01040   0.00000  -0.01030  -0.00988  -1.74196
   D60        2.72231   0.01357   0.00000   0.01408   0.01367   2.73598
   D61       -1.28525   0.01826   0.00000   0.02203   0.02155  -1.26370
   D62        0.49832  -0.00890   0.00000  -0.00359  -0.00342   0.49490
   D63        2.35190  -0.01669   0.00000  -0.00898  -0.00872   2.34318
   D64        0.30417   0.02741   0.00000   0.01933   0.01854   0.32271
   D65       -1.73778   0.01323   0.00000   0.01177   0.01145  -1.72633
   D66        2.42465   0.02668   0.00000   0.02426   0.02382   2.44847
   D67        2.14979   0.02139   0.00000   0.01517   0.01443   2.16422
   D68       -1.04804   0.00792   0.00000   0.00499   0.00486  -1.04319
   D69        3.06455   0.01346   0.00000   0.01489   0.01478   3.07933
   D70       -3.08998   0.01314   0.00000   0.00753   0.00685  -3.08313
   D71        1.07245   0.01161   0.00000   0.01069   0.01036   1.08281
   D72        1.25844  -0.03659   0.00000  -0.03876  -0.03861   1.21983
   D73       -2.58050  -0.00545   0.00000  -0.00629  -0.00632  -2.58682
   D74       -2.44287  -0.01077   0.00000  -0.00838  -0.00822  -2.45109
   D75        0.00138   0.02037   0.00000   0.02409   0.02407   0.02545
         Item               Value     Threshold  Converged?
 Maximum Force            0.196360     0.000450     NO 
 RMS     Force            0.038059     0.000300     NO 
 Maximum Displacement     0.152999     0.001800     NO 
 RMS     Displacement     0.046730     0.001200     NO 
 Predicted change in Energy=-1.357371D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.011828   -0.015762    0.023577
      2          6           0       -0.021736    0.012411    1.447579
      3          6           0        1.094550    0.027308    2.311532
      4          6           0        2.468692    0.021663    1.941923
      5          1           0       -0.970157   -0.024267   -0.485530
      6          1           0       -1.003308    0.023766    1.920775
      7          1           0        0.884496    0.045950    3.380413
      8          1           0        3.208887    0.032576    2.734812
      9          7           0        1.622557   -1.668596   -1.215207
     10          7           0        3.861794    0.015660    0.029584
     11          6           0        4.503216   -1.288242    0.327132
     12          1           0        3.869963   -2.099618   -0.211609
     13          1           0        4.456101   -1.466141    1.424959
     14          6           0        3.853694    0.286215   -1.430319
     15          1           0        2.881140    0.748983   -1.703650
     16          1           0        3.917278   -0.698065   -1.986096
     17          6           0        0.676379   -2.806811   -1.149730
     18          1           0        0.348988   -2.947768   -0.096142
     19          1           0        1.210018   -3.729238   -1.465700
     20          1           0        5.527203   -1.297680   -0.008586
     21          1           0        4.668584    0.938843   -1.692543
     22          1           0       -0.174751   -2.631525   -1.783356
     23          6           0        3.015139   -2.169052   -1.213276
     24          1           0        3.255175   -2.534132   -0.180202
     25          1           0        3.697125   -1.298533   -1.448033
     26          1           0        3.138939   -2.964781   -1.929671
     27          5           0        1.435616   -0.857751   -0.174453
     28          5           0        2.602012    0.010136    0.486375
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.424316   0.000000
     3  C    2.541784   1.411641   0.000000
     4  C    3.135990   2.539034   1.422993   0.000000
     5  H    1.085199   2.153546   3.476957   4.209551   0.000000
     6  H    2.141017   1.089737   2.133943   3.472065   2.407012
     7  H    3.474990   2.135000   1.089485   2.139981   4.288377
     8  H    4.210242   3.477686   2.156296   1.084749   5.276196
     9  N    2.633944   3.552452   3.948768   3.679727   3.155695
    10  N    3.873754   4.134311   3.586789   2.365969   4.859494
    11  C    4.700742   4.839658   4.157826   2.909070   5.675902
    12  H    4.412038   4.728520   4.311957   3.331831   5.273413
    13  H    4.902026   4.715681   3.783705   2.535864   5.930703
    14  C    4.140925   4.834896   4.656323   3.655165   4.925298
    15  H    3.455056   4.347353   4.453583   3.740229   4.112691
    16  H    4.465669   5.273588   5.192645   4.248028   5.156813
    17  C    3.104872   3.896331   4.493043   4.557518   3.300726
    18  H    2.956549   3.359043   3.899209   4.179040   3.230886
    19  H    4.183391   4.899424   5.328457   5.221629   4.409162
    20  H    5.685527   5.884511   5.175611   3.860005   6.638128
    21  H    5.075687   5.719943   5.444008   4.346272   5.846355
    22  H    3.183358   4.177649   5.044663   5.282508   3.019075
    23  C    3.915226   4.589286   4.575689   3.879834   4.583918
    24  H    4.130015   4.457880   4.175884   3.413803   4.924031
    25  H    4.191357   4.892144   4.760838   3.839761   4.932919
    26  H    4.737006   5.500851   5.578523   4.935313   5.255172
    27  B    1.686196   2.347774   2.660785   2.513894   2.564996
    28  B    2.654621   2.794275   2.367263   1.461686   3.702185
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.386386   0.000000
     8  H    4.290142   2.412420   0.000000
     9  N    4.426470   4.960254   4.584003   0.000000
    10  N    5.219759   4.482552   2.782953   3.066009   0.000000
    11  C    5.880720   4.919118   3.035913   3.289632   1.483280
    12  H    5.727530   5.139951   3.696576   2.498765   2.129001
    13  H    5.680739   4.343568   2.348917   3.878200   2.120379
    14  C    5.906705   5.658356   4.222371   2.974144   1.484783
    15  H    5.362027   5.507135   4.507838   2.768989   2.122156
    16  H    6.324306   6.208924   4.829350   2.608054   2.139030
    17  C    4.501279   5.357588   5.437406   1.481577   4.416332
    18  H    3.837535   4.619041   5.007571   2.123810   4.597556
    19  H    5.518339   6.151651   5.982560   2.116407   4.826184
    20  H    6.936586   5.902997   3.830196   4.103630   2.121298
    21  H    6.787031   6.391515   4.749053   4.037929   2.113977
    22  H    4.632241   5.912307   6.241817   2.116681   5.156358
    23  C    5.547850   5.527011   4.524611   1.479779   2.652262
    24  H    5.393665   4.995489   3.884255   2.117978   2.629342
    25  H    5.932235   5.747382   4.416607   2.120139   1.984332
    26  H    6.396527   6.507227   5.544947   2.118955   3.639262
    27  B    3.333977   3.709108   3.521505   1.332511   2.586662
    28  B    3.880209   3.365501   2.329006   2.583188   1.340052
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.161715   0.000000
    13  H    1.113144   1.850191   0.000000
    14  C    2.447331   2.679127   3.403859   0.000000
    15  H    3.302347   3.364296   4.144330   1.111181   0.000000
    16  H    2.458182   2.261723   3.537734   1.132139   1.802028
    17  C    4.373997   3.402818   4.765786   4.443070   4.220364
    18  H    4.493417   3.623529   4.623564   4.951933   4.760446
    19  H    4.474132   3.362099   4.900466   4.807716   4.785784
    20  H    1.077657   1.852233   1.797412   2.707523   3.750162
    21  H    3.011037   3.473212   3.943084   1.076444   1.797533
    22  H    5.304898   4.371844   5.752928   4.986603   4.557703
    23  C    2.315827   1.318666   3.087189   2.603578   2.961984
    24  H    1.835003   0.753494   2.271424   3.142511   3.638632
    25  H    1.949641   1.483359   2.976276   1.592562   2.218895
    26  H    3.124931   2.057824   3.903124   3.365888   3.729556
    27  B    3.138006   2.733069   3.471540   2.955158   2.647561
    28  B    2.307752   2.558505   2.549113   2.305784   2.328093
                   16         17         18         19         20
    16  H    0.000000
    17  C    3.955976   0.000000
    18  H    4.622314   1.112252   0.000000
    19  H    4.097325   1.111521   1.796597   0.000000
    20  H    2.619531   5.206743   5.435473   5.164662   0.000000
    21  H    1.824857   5.501115   6.026040   5.814131   2.928305
    22  H    4.530350   1.075466   1.794715   1.795401   6.118923
    23  C    1.890743   2.424989   2.993786   2.399241   2.919080
    24  H    2.659093   2.768488   2.936679   2.695079   2.592369
    25  H    0.835788   3.389512   3.969586   3.477692   2.328345
    26  H    2.397289   2.587946   3.338555   2.126123   3.489068
    27  B    3.076719   2.307908   2.356919   3.156525   4.118511
    28  B    2.888700   3.784190   3.763594   4.441977   3.242239
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.017779   0.000000
    23  C    3.552828   3.273266   0.000000
    24  H    4.043075   3.787344   1.121670   0.000000
    25  H    2.451401   4.108617   1.130495   1.824670   0.000000
    26  H    4.199324   3.333618   1.077837   1.805440   1.822067
    27  B    3.998053   2.885849   2.300773   2.474082   2.632626
    28  B    3.143390   4.454263   2.794342   2.710027   2.579501
                   26         27         28
    26  H    0.000000
    27  B    3.228262   0.000000
    28  B    3.869845   1.596998   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.984426    0.652058    1.014310
      2          6           0       -2.714742   -0.251818    0.190706
      3          6           0       -2.212098   -1.370854   -0.507747
      4          6           0       -0.867593   -1.836208   -0.533479
      5          1           0       -2.533808    1.464473    1.478871
      6          1           0       -3.781812   -0.054801    0.090346
      7          1           0       -2.930465   -1.944584   -1.092349
      8          1           0       -0.645203   -2.716702   -1.126735
      9          7           0        0.334965    1.569913    0.168364
     10          7           0        1.269216   -1.344302    0.355273
     11          6           0        1.911757   -1.088848   -0.956978
     12          1           0        1.806260    0.049847   -1.161492
     13          1           0        1.354052   -1.647872   -1.741547
     14          6           0        1.944696   -0.584884    1.437675
     15          1           0        1.173617   -0.190826    2.134008
     16          1           0        2.468129    0.311310    0.985356
     17          6           0       -0.274971    2.682168   -0.597102
     18          1           0       -1.053632    2.271918   -1.277165
     19          1           0        0.511769    3.152076   -1.226154
     20          1           0        2.945007   -1.394757   -0.944375
     21          1           0        2.636893   -1.220643    1.962465
     22          1           0       -0.706925    3.409615    0.066874
     23          6           0        1.603679    1.154088   -0.469759
     24          1           0        1.356597    0.599664   -1.413002
     25          1           0        2.128001    0.440379    0.232897
     26          1           0        2.222212    2.009071   -0.689197
     27          5           0       -0.502882    0.534943    0.217713
     28          5           0       -0.020673   -0.985273    0.300284
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.2476742      0.9842757      0.6857100
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       713.1193646102 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988351.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.280597040     A.U. after   15 cycles
             Convg  =    0.5736D-08             -V/T =  2.0052
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.033680135   -0.049947055    0.065828872
      2        6          -0.050371658    0.006200426   -0.069851940
      3        6           0.080330959   -0.005768367    0.028599429
      4        6          -0.075944538    0.002917181    0.063097291
      5        1          -0.002246190   -0.000309209   -0.001647285
      6        1          -0.000087639    0.006932908    0.006537435
      7        1          -0.005598291    0.002400058    0.001197574
      8        1           0.001810053    0.007303375    0.001083536
      9        7           0.017999989   -0.083164141   -0.030816769
     10        7           0.075783272    0.002468407   -0.073615019
     11        6           0.059687144    0.024702767    0.071981273
     12        1           0.168180912    0.093220060    0.067751980
     13        1           0.007351813    0.005058223   -0.008693370
     14        6           0.008403016    0.034743715   -0.002615249
     15        1           0.013104998   -0.003407045   -0.001854335
     16        1           0.033734056    0.100894352   -0.059949823
     17        6           0.005053754   -0.014296228    0.002817001
     18        1          -0.002908307   -0.005279859   -0.013018320
     19        1          -0.010734997    0.007651747    0.001598111
     20        1           0.017098841    0.004508213    0.001559656
     21        1           0.009350791    0.008420286   -0.005570050
     22        1          -0.011155099   -0.000610819   -0.005912052
     23        6          -0.092610112   -0.052172495   -0.062354735
     24        1          -0.122650974   -0.093077185   -0.031973890
     25        1          -0.051831554   -0.110217235    0.043000157
     26        1           0.002675207   -0.011213066   -0.010918744
     27        5          -0.088892677    0.144920400   -0.020399404
     28        5          -0.019212904   -0.022879417    0.044138670
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.168180912 RMS     0.049974528

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.133570086 RMS     0.027556990
 Search for a local minimum.
 Step number   2 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.31D-01 DEPred=-1.36D-01 R= 9.67D-01
 SS=  1.41D+00  RLast= 3.28D-01 DXNew= 5.0454D-01 9.8267D-01
 Trust test= 9.67D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.601 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.09106564 RMS(Int)=  0.00473497
 Iteration  2 RMS(Cart)=  0.00438873 RMS(Int)=  0.00240293
 Iteration  3 RMS(Cart)=  0.00002537 RMS(Int)=  0.00240277
 Iteration  4 RMS(Cart)=  0.00000016 RMS(Int)=  0.00240277
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.69157  -0.03227  -0.04793   0.00000  -0.04809   2.64348
    R2        2.05073   0.00275   0.00476   0.00000   0.00476   2.05549
    R3        3.18645  -0.03006  -0.05089   0.00000  -0.05071   3.13574
    R4        2.66761   0.04795   0.06795   0.00000   0.06738   2.73500
    R5        2.05930   0.00299   0.00538   0.00000   0.00538   2.06468
    R6        2.68907  -0.03679  -0.05293   0.00000  -0.05347   2.63560
    R7        2.05883   0.00229   0.00442   0.00000   0.00442   2.06325
    R8        2.04988   0.00210   0.00306   0.00000   0.00306   2.05294
    R9        2.76219   0.06640   0.11708   0.00000   0.11714   2.87933
   R10        2.79978   0.02161   0.04376   0.00000   0.04376   2.84353
   R11        2.79638   0.02069   0.03696   0.00000   0.03692   2.83330
   R12        2.51808   0.11031   0.14706   0.00000   0.14750   2.66558
   R13        2.80299   0.02663   0.05019   0.00000   0.04821   2.85120
   R14        2.80583   0.02877   0.05587   0.00000   0.05201   2.85784
   R15        2.53233   0.12649   0.17556   0.00000   0.17519   2.70752
   R16        2.19532   0.06665   0.16845   0.00000   0.17128   2.36661
   R17        2.10354  -0.00970  -0.01510   0.00000  -0.01510   2.08844
   R18        2.03648   0.01572   0.02894   0.00000   0.02894   2.06542
   R19        2.49192   0.11484   0.23722   0.00000   0.24675   2.73867
   R20        1.42390   0.13314   0.22517   0.00000   0.23116   1.65506
   R21        2.09983  -0.01244  -0.02254   0.00000  -0.02254   2.07728
   R22        2.13943   0.02420   0.05669   0.00000   0.05508   2.19452
   R23        2.03418   0.01354   0.02435   0.00000   0.02435   2.05854
   R24        1.57941   0.13357   0.23237   0.00000   0.23410   1.81351
   R25        2.10185  -0.01080  -0.01850   0.00000  -0.01850   2.08335
   R26        2.10047  -0.01197  -0.02124   0.00000  -0.02124   2.07923
   R27        2.03234   0.01221   0.02066   0.00000   0.02066   2.05300
   R28        2.11965   0.00999   0.01710   0.00000   0.00530   2.12495
   R29        2.13633   0.01805   0.05047   0.00000   0.05006   2.18639
   R30        2.03682   0.01585   0.02962   0.00000   0.02962   2.06644
   R31        3.01789   0.05851   0.13045   0.00000   0.13138   3.14927
    A1        2.05223  -0.01354  -0.02831   0.00000  -0.02889   2.02333
    A2        1.70446   0.02836   0.05794   0.00000   0.05839   1.76285
    A3        2.34485  -0.00920  -0.01559   0.00000  -0.01547   2.32938
    A4        2.22257   0.00092   0.00399   0.00000   0.00359   2.22615
    A5        2.02707   0.00569   0.00963   0.00000   0.00983   2.03690
    A6        2.03355  -0.00661  -0.01362   0.00000  -0.01342   2.02014
    A7        2.22008  -0.00149  -0.00098   0.00000  -0.00183   2.21825
    A8        2.03551  -0.00464  -0.00970   0.00000  -0.00928   2.02623
    A9        2.02760   0.00614   0.01068   0.00000   0.01111   2.03870
   A10        2.05900  -0.00506  -0.01474   0.00000  -0.01464   2.04436
   A11        1.92491   0.01134   0.02773   0.00000   0.02737   1.95228
   A12        2.29925  -0.00632  -0.01303   0.00000  -0.01291   2.28634
   A13        1.91891   0.00644   0.01654   0.00000   0.01598   1.93489
   A14        1.92130   0.00833   0.02134   0.00000   0.02001   1.94131
   A15        1.91431   0.00173   0.00736   0.00000   0.00712   1.92144
   A16        1.93883   0.02330   0.05639   0.00000   0.05370   1.99253
   A17        1.91190  -0.00326   0.00254   0.00000   0.00282   1.91472
   A18        1.90793  -0.00127  -0.00540   0.00000  -0.00622   1.90171
   A19        1.86003  -0.01955  -0.05652   0.00000  -0.05434   1.80569
   A20        1.89655   0.00621   0.01649   0.00000   0.01658   1.91314
   A21        1.93489   0.00045   0.00518   0.00000   0.00493   1.93982
   A22        1.89935   0.00830   0.02205   0.00000   0.02099   1.92034
   A23        1.94697   0.01109   0.02892   0.00000   0.02862   1.97559
   A24        1.92416  -0.00666  -0.01682   0.00000  -0.01718   1.90699
   A25        2.40744   0.03226   0.06877   0.00000   0.06356   2.47101
   A26        2.54666   0.04942   0.10954   0.00000   0.09635   2.64301
   A27        1.89919   0.01089   0.02180   0.00000   0.02097   1.92016
   A28        1.90070   0.01427   0.02479   0.00000   0.02142   1.92212
   A29        1.92396  -0.01107  -0.01669   0.00000  -0.01441   1.90954
   A30        1.86552  -0.01991  -0.04561   0.00000  -0.04341   1.82211
   A31        1.92854  -0.00200  -0.00795   0.00000  -0.00799   1.92055
   A32        1.94443   0.00809   0.02371   0.00000   0.02338   1.96780
   A33        1.86898   0.01479   0.03972   0.00000   0.04243   1.91141
   A34        1.90414   0.01322   0.03170   0.00000   0.03143   1.93557
   A35        1.89482   0.00525   0.01302   0.00000   0.01279   1.90761
   A36        1.93282   0.00014   0.00102   0.00000   0.00095   1.93377
   A37        1.88118  -0.00581  -0.01430   0.00000  -0.01474   1.86644
   A38        1.92388  -0.00723  -0.01726   0.00000  -0.01738   1.90650
   A39        1.92595  -0.00535  -0.01325   0.00000  -0.01326   1.91268
   A40        2.20587  -0.00030  -0.00923   0.00000  -0.01261   2.19325
   A41        1.88880  -0.00405   0.00101   0.00000   0.00585   1.89465
   A42        1.88286   0.00044  -0.01090   0.00000  -0.01331   1.86955
   A43        1.93575  -0.00150   0.00689   0.00000   0.00771   1.94345
   A44        1.29338  -0.02964  -0.05347   0.00000  -0.04620   1.24718
   A45        2.05929   0.01174   0.02476   0.00000   0.02348   2.08277
   A46        1.88892   0.00606   0.00120   0.00000  -0.00111   1.88782
   A47        1.92548  -0.00890  -0.01407   0.00000  -0.01355   1.91193
   A48        1.94032   0.00804   0.01551   0.00000   0.01415   1.95448
   A49        2.57889   0.04022   0.09603   0.00000   0.09343   2.67232
   A50        2.11298   0.00858   0.01003   0.00000   0.00795   2.12094
   A51        1.88282   0.00238   0.00768   0.00000   0.00669   1.88952
   A52        2.15486   0.00094   0.01537   0.00000   0.01539   2.17026
   A53        2.00993   0.02463   0.05099   0.00000   0.05033   2.06026
   A54        1.92807  -0.01426  -0.02595   0.00000  -0.02665   1.90143
   A55        2.15054   0.00095   0.00672   0.00000   0.00625   2.15679
    D1        3.14127  -0.00158  -0.00147   0.00000  -0.00181   3.13946
    D2       -0.00041  -0.00039  -0.00131   0.00000  -0.00174  -0.00214
    D3        0.52325  -0.00695  -0.01683   0.00000  -0.01746   0.50580
    D4       -2.61842  -0.00576  -0.01667   0.00000  -0.01738  -2.63580
    D5        2.59471  -0.00564  -0.01867   0.00000  -0.01902   2.57569
    D6       -1.06101   0.01537   0.04243   0.00000   0.04254  -1.01848
    D7        0.12150  -0.01450  -0.03998   0.00000  -0.04058   0.08092
    D8        2.74897   0.00651   0.02112   0.00000   0.02097   2.76994
    D9        0.00384   0.00439   0.00794   0.00000   0.00724   0.01107
   D10       -3.13861   0.00443   0.00596   0.00000   0.00532  -3.13329
   D11       -3.13767   0.00319   0.00777   0.00000   0.00716  -3.13051
   D12        0.00306   0.00324   0.00579   0.00000   0.00525   0.00831
   D13       -3.13883   0.00361   0.00462   0.00000   0.00416  -3.13467
   D14        0.00932   0.00859   0.01782   0.00000   0.01718   0.02650
   D15        0.00362   0.00357   0.00659   0.00000   0.00609   0.00971
   D16       -3.13142   0.00855   0.01979   0.00000   0.01912  -3.11230
   D17        3.13202  -0.00478  -0.01729   0.00000  -0.01744   3.11457
   D18       -0.61655   0.01023   0.02598   0.00000   0.02590  -0.59065
   D19       -0.00181   0.00109  -0.00167   0.00000  -0.00211  -0.00392
   D20        2.53280   0.01609   0.04160   0.00000   0.04123   2.57403
   D21        1.70777   0.00627   0.01684   0.00000   0.01717   1.72494
   D22       -0.33793   0.00291   0.00937   0.00000   0.00939  -0.32853
   D23       -2.45491   0.00604   0.01670   0.00000   0.01694  -2.43797
   D24       -0.40305  -0.00538  -0.01602   0.00000  -0.01608  -0.41914
   D25       -2.44875  -0.00874  -0.02349   0.00000  -0.02386  -2.47261
   D26        1.71745  -0.00561  -0.01615   0.00000  -0.01631   1.70114
   D27       -1.86371  -0.03395  -0.07194   0.00000  -0.06627  -1.92998
   D28       -1.27446   0.00853   0.00217   0.00000  -0.00194  -1.27640
   D29        2.96870   0.00329   0.00604   0.00000   0.00338   2.97208
   D30        0.83987  -0.00600  -0.01030   0.00000  -0.01015   0.82973
   D31        0.25130  -0.01840  -0.03070   0.00000  -0.02575   0.22556
   D32        0.84056   0.02407   0.04341   0.00000   0.03858   0.87914
   D33       -1.19947   0.01884   0.04728   0.00000   0.04390  -1.15556
   D34        2.95489   0.00955   0.03094   0.00000   0.03037   2.98526
   D35       -1.12489   0.02168   0.05827   0.00000   0.05836  -1.06654
   D36        2.61233  -0.00363  -0.00978   0.00000  -0.01026   2.60207
   D37        3.04472   0.00726   0.01991   0.00000   0.02014   3.06486
   D38        0.49876  -0.01806  -0.04814   0.00000  -0.04848   0.45028
   D39       -1.06370  -0.00606  -0.01725   0.00000  -0.01845  -1.08215
   D40       -3.10784  -0.00854  -0.02160   0.00000  -0.02210  -3.12994
   D41        1.05814  -0.00461  -0.01470   0.00000  -0.01474   1.04340
   D42        1.04587   0.00519   0.01309   0.00000   0.01198   1.05785
   D43       -0.99827   0.00272   0.00874   0.00000   0.00833  -0.98995
   D44       -3.11547   0.00665   0.01565   0.00000   0.01569  -3.09979
   D45        2.44582   0.01657   0.04830   0.00000   0.04698   2.49281
   D46        0.41827   0.02648   0.07712   0.00000   0.07535   0.49362
   D47       -1.71988   0.01416   0.04213   0.00000   0.04134  -1.67854
   D48        0.33392   0.00656   0.01328   0.00000   0.01181   0.34574
   D49       -1.69363   0.01647   0.04210   0.00000   0.04018  -1.65346
   D50        2.45141   0.00414   0.00712   0.00000   0.00617   2.45757
   D51        1.21689  -0.00705  -0.01669   0.00000  -0.01452   1.20236
   D52       -1.23185  -0.02005  -0.05619   0.00000  -0.05571  -1.28756
   D53       -2.93811   0.01887   0.05091   0.00000   0.05025  -2.88785
   D54        0.89634   0.00587   0.01140   0.00000   0.00907   0.90541
   D55        0.37219  -0.01306  -0.03233   0.00000  -0.03027   0.34192
   D56       -1.43306   0.00477   0.01475   0.00000   0.01237  -1.42068
   D57        2.41448  -0.01201  -0.03167   0.00000  -0.02981   2.38467
   D58        0.60922   0.00582   0.01541   0.00000   0.01283   0.62206
   D59       -1.74196  -0.00757  -0.01975   0.00000  -0.01750  -1.75945
   D60        2.73598   0.01025   0.02733   0.00000   0.02515   2.76112
   D61       -1.26370   0.01449   0.04310   0.00000   0.03999  -1.22370
   D62        0.49490  -0.00555  -0.00685   0.00000  -0.00592   0.48898
   D63        2.34318  -0.01205  -0.01743   0.00000  -0.01580   2.32738
   D64        0.32271   0.01987   0.03709   0.00000   0.03247   0.35518
   D65       -1.72633   0.01045   0.02290   0.00000   0.02086  -1.70546
   D66        2.44847   0.02084   0.04764   0.00000   0.04492   2.49339
   D67        2.16422   0.01408   0.02886   0.00000   0.02441   2.18863
   D68       -1.04319   0.00523   0.00971   0.00000   0.00931  -1.03388
   D69        3.07933   0.01145   0.02955   0.00000   0.02855   3.10788
   D70       -3.08313   0.00656   0.01370   0.00000   0.01005  -3.07309
   D71        1.08281   0.00863   0.02072   0.00000   0.01881   1.10162
   D72        1.21983  -0.03181  -0.07723   0.00000  -0.07630   1.14352
   D73       -2.58682  -0.00628  -0.01264   0.00000  -0.01284  -2.59966
   D74       -2.45109  -0.00739  -0.01645   0.00000  -0.01540  -2.46649
   D75        0.02545   0.01814   0.04813   0.00000   0.04806   0.07351
         Item               Value     Threshold  Converged?
 Maximum Force            0.133570     0.000450     NO 
 RMS     Force            0.027557     0.000300     NO 
 Maximum Displacement     0.309512     0.001800     NO 
 RMS     Displacement     0.093397     0.001200     NO 
 Predicted change in Energy=-1.428458D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.032598   -0.046431    0.070247
      2          6           0       -0.063843    0.034692    1.466411
      3          6           0        1.063613    0.080778    2.372716
      4          6           0        2.416450    0.065727    2.033905
      5          1           0       -0.999953   -0.071782   -0.426454
      6          1           0       -1.050583    0.067482    1.934388
      7          1           0        0.822911    0.135663    3.436263
      8          1           0        3.132125    0.100184    2.850494
      9          7           0        1.566563   -1.745020   -1.251890
     10          7           0        3.966723    0.044507    0.028079
     11          6           0        4.649519   -1.257436    0.367461
     12          1           0        3.948380   -2.115171   -0.216565
     13          1           0        4.615146   -1.420612    1.459960
     14          6           0        3.940648    0.362919   -1.450093
     15          1           0        2.987808    0.842865   -1.714860
     16          1           0        3.951823   -0.618626   -2.070603
     17          6           0        0.587863   -2.885943   -1.183630
     18          1           0        0.246065   -3.049496   -0.148329
     19          1           0        1.086049   -3.812205   -1.506854
     20          1           0        5.690989   -1.254541    0.035921
     21          1           0        4.771715    1.024071   -1.692684
     22          1           0       -0.272628   -2.694522   -1.818592
     23          6           0        2.976990   -2.252624   -1.283245
     24          1           0        3.243272   -2.632925   -0.259085
     25          1           0        3.658999   -1.348749   -1.520932
     26          1           0        3.094346   -3.057373   -2.014253
     27          5           0        1.394488   -0.858940   -0.167944
     28          5           0        2.622885    0.029063    0.524725
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.398868   0.000000
     3  C    2.553278   1.447297   0.000000
     4  C    3.141078   2.544576   1.394699   0.000000
     5  H    1.087717   2.114373   3.480938   4.212372   0.000000
     6  H    2.127038   1.092581   2.159198   3.468461   2.365487
     7  H    3.477804   2.162601   1.091825   2.123879   4.276265
     8  H    4.215062   3.483416   2.123062   1.086368   5.276554
     9  N    2.681523   3.635211   4.089532   3.846760   3.173023
    10  N    4.000577   4.279528   3.731848   2.535180   4.988787
    11  C    4.845317   5.009299   4.320948   3.084542   5.826887
    12  H    4.495568   4.853066   4.455160   3.488229   5.357750
    13  H    5.041944   4.900091   3.962409   2.715305   6.075132
    14  C    4.273838   4.964845   4.792787   3.814414   5.064222
    15  H    3.619434   4.481763   4.581657   3.870870   4.289383
    16  H    4.559195   5.390999   5.345466   4.435392   5.246175
    17  C    3.165439   3.997192   4.655682   4.733774   3.318732
    18  H    3.023876   3.495089   4.101545   4.379193   3.239860
    19  H    4.233163   4.996116   5.496079   5.417130   4.416949
    20  H    5.849800   6.068486   5.353158   4.056804   6.810390
    21  H    5.228319   5.860151   5.582768   4.511449   6.009690
    22  H    3.261550   4.275914   5.201432   5.449022   3.057093
    23  C    3.969489   4.694581   4.740446   4.085638   4.615868
    24  H    4.186852   4.585905   4.363654   3.636504   4.959074
    25  H    4.225609   4.969676   4.892859   4.022628   4.953217
    26  H    4.815463   5.625837   5.763451   5.157604   5.310192
    27  B    1.659362   2.365676   2.729011   2.597605   2.533731
    28  B    2.695151   2.846983   2.418486   1.523675   3.746980
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.402137   0.000000
     8  H    4.281982   2.382614   0.000000
     9  N    4.504108   5.105758   4.762911   0.000000
    10  N    5.367300   4.637626   2.943753   3.255994   0.000000
    11  C    6.058204   5.099137   3.211086   3.516341   1.508789
    12  H    5.863464   5.308292   3.870520   2.623349   2.173567
    13  H    5.877074   4.550693   2.538850   4.093071   2.148792
    14  C    6.037747   5.800725   4.383811   3.181033   1.512303
    15  H    5.497894   5.632138   4.627620   2.988549   2.152554
    16  H    6.444747   6.378449   5.040416   2.761977   2.201008
    17  C    4.596657   5.525284   5.627111   1.504732   4.633840
    18  H    3.966681   4.829834   5.219461   2.159449   4.842239
    19  H    5.608860   6.331612   6.203200   2.137558   5.052576
    20  H    7.127462   6.098621   4.037931   4.348554   2.158861
    21  H    6.926028   6.533637   4.917550   4.258540   2.137425
    22  H    4.724271   6.068249   6.418963   2.146003   5.374437
    23  C    5.653088   5.711193   4.758947   1.499316   2.824172
    24  H    5.526365   5.213331   4.141464   2.141352   2.788277
    25  H    6.010417   5.900903   4.635339   2.146556   2.106013
    26  H    6.522033   6.712899   5.799772   2.153506   3.814947
    27  B    3.355061   3.782359   3.612516   1.410563   2.733319
    28  B    3.934844   3.424664   2.381930   2.723884   1.432759
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.252354   0.000000
    13  H    1.105152   1.933319   0.000000
    14  C    2.536051   2.768137   3.479129   0.000000
    15  H    3.392434   3.452182   4.225049   1.099251   0.000000
    16  H    2.615151   2.382669   3.680768   1.161288   1.786570
    17  C    4.642733   3.580835   5.035352   4.676246   4.466089
    18  H    4.782043   3.819000   4.932416   5.195105   5.012150
    19  H    4.768461   3.568993   5.193864   5.058025   5.032854
    20  H    1.092971   1.959877   1.792458   2.808578   3.843375
    21  H    3.076427   3.565339   3.992512   1.089331   1.793224
    22  H    5.574188   4.551818   6.021800   5.218758   4.811892
    23  C    2.551976   1.449240   3.301662   2.792407   3.125453
    24  H    2.064476   0.875817   2.511346   3.298473   3.776991
    25  H    2.134361   1.540297   3.131309   1.736132   2.300277
    26  H    3.366140   2.201999   4.130614   3.568319   3.913162
    27  B    3.322753   2.846549   3.652147   3.101577   2.797813
    28  B    2.405631   2.627582   2.635399   2.397471   2.410640
                   16         17         18         19         20
    16  H    0.000000
    17  C    4.152550   0.000000
    18  H    4.830829   1.102462   0.000000
    19  H    4.327749   1.100284   1.769997   0.000000
    20  H    2.804734   5.494604   5.736115   5.488831   0.000000
    21  H    1.874433   5.749083   6.281759   6.083438   3.004199
    22  H    4.713686   1.086399   1.784608   1.786729   6.409172
    23  C    2.059169   2.473650   3.062841   2.461291   3.178389
    24  H    2.800186   2.823118   3.028044   2.757034   2.824587
    25  H    0.959669   3.450886   4.052740   3.562146   2.561572
    26  H    2.585716   2.646087   3.405061   2.204650   3.767754
    27  B    3.196533   2.406450   2.473418   3.257236   4.319488
    28  B    2.986855   3.944242   3.947126   4.609177   3.361522
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.268108   0.000000
    23  C    3.758377   3.322934   0.000000
    24  H    4.214851   3.846739   1.124473   0.000000
    25  H    2.626387   4.166221   1.156987   1.847754   0.000000
    26  H    4.424382   3.392117   1.093511   1.811891   1.865903
    27  B    4.156467   2.978804   2.385490   2.563850   2.683002
    28  B    3.244135   4.614438   2.932616   2.843487   2.675184
                   26         27         28
    26  H    0.000000
    27  B    3.336387   0.000000
    28  B    4.024272   1.666522   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.032337    0.560407    0.996391
      2          6           0       -2.747159   -0.361481    0.224390
      3          6           0       -2.223071   -1.499353   -0.500350
      4          6           0       -0.893479   -1.915433   -0.565526
      5          1           0       -2.620069    1.349538    1.460042
      6          1           0       -3.827243   -0.211644    0.155830
      7          1           0       -2.952990   -2.094697   -1.052496
      8          1           0       -0.678252   -2.794226   -1.166856
      9          7           0        0.260643    1.679371    0.171327
     10          7           0        1.412426   -1.361917    0.330888
     11          6           0        2.049379   -1.106807   -1.012858
     12          1           0        1.869446    0.119448   -1.192622
     13          1           0        1.518710   -1.685246   -1.790778
     14          6           0        2.051984   -0.604458    1.472940
     15          1           0        1.281702   -0.277771    2.185889
     16          1           0        2.522579    0.383218    1.083549
     17          6           0       -0.426679    2.795268   -0.567984
     18          1           0       -1.194027    2.398971   -1.253220
     19          1           0        0.310008    3.329716   -1.186273
     20          1           0        3.104744   -1.391023   -1.009220
     21          1           0        2.775352   -1.247052    1.973394
     22          1           0       -0.891292    3.489447    0.126648
     23          6           0        1.572066    1.341061   -0.471841
     24          1           0        1.368621    0.796118   -1.434176
     25          1           0        2.125028    0.617887    0.242213
     26          1           0        2.158341    2.240847   -0.677834
     27          5           0       -0.556584    0.531611    0.238233
     28          5           0        0.019312   -1.031796    0.275653
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1474731      0.9307158      0.6344648
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       690.9121716389 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988643.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.439566540     A.U. after   14 cycles
             Convg  =    0.8801D-08             -V/T =  2.0084
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.027832319   -0.047578441    0.049249257
      2        6          -0.029306206    0.005675014   -0.039340295
      3        6           0.045603737   -0.005248327    0.016369871
      4        6          -0.046412778    0.004111933    0.017954995
      5        1           0.000611592   -0.000646619   -0.003684497
      6        1           0.001655262    0.007111634    0.004916915
      7        1          -0.004894395    0.001177651   -0.000866348
      8        1           0.002942755    0.006290721   -0.000810729
      9        7           0.009312391   -0.046076646    0.020713360
     10        7           0.001988484    0.003232089   -0.038221317
     11        6           0.004364255   -0.002842333    0.010265576
     12        1           0.127931393    0.076393004    0.072114256
     13        1           0.002422234    0.004840856   -0.005927950
     14        6           0.012317052   -0.001840586    0.006182681
     15        1           0.005268890    0.000991107    0.001715575
     16        1           0.027481692    0.078365658   -0.019770905
     17        6           0.005854458    0.000209725   -0.002635599
     18        1          -0.001678802   -0.001376106   -0.006240672
     19        1          -0.004504620    0.003793100   -0.001348352
     20        1           0.003413557    0.003361503    0.001065043
     21        1           0.003101551   -0.000284806   -0.005008153
     22        1          -0.004092183    0.000139915   -0.002476241
     23        6          -0.056913660   -0.014538481   -0.037855326
     24        1          -0.064616461   -0.050009714   -0.031451679
     25        1          -0.046240398   -0.086086701    0.022168666
     26        1           0.001201114   -0.001291019   -0.002622657
     27        5          -0.051824248    0.100848965   -0.053628919
     28        5           0.027181013   -0.038723098    0.029173444
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.127931393 RMS     0.033414541

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.079760891 RMS     0.014048604
 Search for a local minimum.
 Step number   3 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 ITU=  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.932 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  1.54448.
 Iteration  1 RMS(Cart)=  0.12188767 RMS(Int)=  0.02214998
 Iteration  2 RMS(Cart)=  0.02613611 RMS(Int)=  0.00533033
 Iteration  3 RMS(Cart)=  0.00027275 RMS(Int)=  0.00532388
 Iteration  4 RMS(Cart)=  0.00000150 RMS(Int)=  0.00532388
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00532388
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.64348  -0.01966  -0.07427   0.00000  -0.07476   2.56871
    R2        2.05549   0.00115   0.00735   0.00000   0.00735   2.06284
    R3        3.13574  -0.03062  -0.07832   0.00000  -0.07798   3.05775
    R4        2.73500   0.02226   0.10407   0.00000   0.10275   2.83774
    R5        2.06468   0.00082   0.00830   0.00000   0.00830   2.07298
    R6        2.63560  -0.02215  -0.08258   0.00000  -0.08371   2.55189
    R7        2.06325   0.00029   0.00683   0.00000   0.00683   2.07008
    R8        2.05294   0.00153   0.00473   0.00000   0.00473   2.05766
    R9        2.87933   0.02153   0.18092   0.00000   0.18112   3.06045
   R10        2.84353   0.00020   0.06758   0.00000   0.06758   2.91111
   R11        2.83330   0.00222   0.05702   0.00000   0.05715   2.89044
   R12        2.66558   0.03065   0.22781   0.00000   0.22800   2.89358
   R13        2.85120   0.00128   0.07445   0.00000   0.06942   2.92061
   R14        2.85784  -0.00367   0.08032   0.00000   0.07167   2.92951
   R15        2.70752   0.02828   0.27058   0.00000   0.26955   2.97707
   R16        2.36661  -0.00727   0.26454   0.00000   0.27171   2.63832
   R17        2.08844  -0.00665  -0.02333   0.00000  -0.02333   2.06511
   R18        2.06542   0.00294   0.04470   0.00000   0.04470   2.11011
   R19        2.73867   0.07226   0.38110   0.00000   0.39781   3.13647
   R20        1.65506   0.07602   0.35702   0.00000   0.36849   2.02355
   R21        2.07728  -0.00455  -0.03482   0.00000  -0.03482   2.04247
   R22        2.19452  -0.00669   0.08507   0.00000   0.08092   2.27544
   R23        2.05854   0.00331   0.03761   0.00000   0.03761   2.09615
   R24        1.81351   0.07976   0.36157   0.00000   0.36434   2.17785
   R25        2.08335  -0.00513  -0.02857   0.00000  -0.02857   2.05478
   R26        2.07923  -0.00485  -0.03280   0.00000  -0.03280   2.04644
   R27        2.05300   0.00472   0.03191   0.00000   0.03191   2.08491
   R28        2.12495  -0.00068   0.00818   0.00000  -0.01342   2.11152
   R29        2.18639  -0.01397   0.07732   0.00000   0.07664   2.26303
   R30        2.06644   0.00283   0.04575   0.00000   0.04575   2.11218
   R31        3.14927   0.02563   0.20292   0.00000   0.20426   3.35353
    A1        2.02333  -0.00692  -0.04462   0.00000  -0.04585   1.97749
    A2        1.76285   0.02033   0.09018   0.00000   0.09108   1.85393
    A3        2.32938  -0.00793  -0.02390   0.00000  -0.02371   2.30567
    A4        2.22615  -0.00315   0.00554   0.00000   0.00426   2.23041
    A5        2.03690   0.00725   0.01518   0.00000   0.01582   2.05272
    A6        2.02014  -0.00411  -0.02072   0.00000  -0.02008   2.00006
    A7        2.21825  -0.00218  -0.00282   0.00000  -0.00490   2.21335
    A8        2.02623  -0.00400  -0.01433   0.00000  -0.01330   2.01292
    A9        2.03870   0.00618   0.01715   0.00000   0.01820   2.05690
   A10        2.04436  -0.00160  -0.02262   0.00000  -0.02243   2.02193
   A11        1.95228   0.00881   0.04227   0.00000   0.04144   1.99372
   A12        2.28634  -0.00728  -0.01994   0.00000  -0.01962   2.26672
   A13        1.93489   0.00255   0.02468   0.00000   0.02328   1.95817
   A14        1.94131   0.00655   0.03090   0.00000   0.02768   1.96899
   A15        1.92144   0.00151   0.01100   0.00000   0.01036   1.93179
   A16        1.99253   0.00924   0.08294   0.00000   0.07645   2.06898
   A17        1.91472  -0.00396   0.00436   0.00000   0.00534   1.92007
   A18        1.90171   0.00410  -0.00961   0.00000  -0.01175   1.88996
   A19        1.80569  -0.00444  -0.08392   0.00000  -0.07860   1.72709
   A20        1.91314   0.00028   0.02561   0.00000   0.02580   1.93893
   A21        1.93982  -0.00200   0.00761   0.00000   0.00712   1.94693
   A22        1.92034   0.00272   0.03241   0.00000   0.03010   1.95044
   A23        1.97559   0.00516   0.04420   0.00000   0.04319   2.01878
   A24        1.90699  -0.00181  -0.02653   0.00000  -0.02737   1.87962
   A25        2.47101   0.01390   0.09817   0.00000   0.08468   2.55569
   A26        2.64301   0.02999   0.14881   0.00000   0.11871   2.76172
   A27        1.92016   0.00224   0.03238   0.00000   0.03027   1.95043
   A28        1.92212   0.00946   0.03308   0.00000   0.02446   1.94658
   A29        1.90954  -0.00339  -0.02226   0.00000  -0.01670   1.89284
   A30        1.82211  -0.00850  -0.06705   0.00000  -0.06138   1.76073
   A31        1.92055  -0.00049  -0.01234   0.00000  -0.01251   1.90804
   A32        1.96780   0.00069   0.03610   0.00000   0.03542   2.00322
   A33        1.91141   0.00956   0.06553   0.00000   0.06984   1.98125
   A34        1.93557   0.00605   0.04854   0.00000   0.04783   1.98340
   A35        1.90761   0.00165   0.01975   0.00000   0.01916   1.92677
   A36        1.93377  -0.00118   0.00147   0.00000   0.00133   1.93509
   A37        1.86644  -0.00115  -0.02276   0.00000  -0.02384   1.84260
   A38        1.90650  -0.00298  -0.02684   0.00000  -0.02710   1.87940
   A39        1.91268  -0.00246  -0.02049   0.00000  -0.02049   1.89219
   A40        2.19325  -0.00441  -0.01948   0.00000  -0.02452   2.16873
   A41        1.89465   0.00245   0.00904   0.00000   0.01989   1.91453
   A42        1.86955  -0.00079  -0.02056   0.00000  -0.02568   1.84386
   A43        1.94345   0.00093   0.01190   0.00000   0.01299   1.95644
   A44        1.24718  -0.01506  -0.07135   0.00000  -0.05409   1.19309
   A45        2.08277   0.00836   0.03626   0.00000   0.03227   2.11504
   A46        1.88782   0.00093  -0.00171   0.00000  -0.00636   1.88146
   A47        1.91193  -0.00653  -0.02093   0.00000  -0.01916   1.89276
   A48        1.95448   0.00318   0.02186   0.00000   0.01842   1.97290
   A49        2.67232   0.02607   0.14430   0.00000   0.13577   2.80809
   A50        2.12094   0.00550   0.01228   0.00000   0.00766   2.12860
   A51        1.88952   0.00467   0.01034   0.00000   0.00808   1.89759
   A52        2.17026  -0.00122   0.02378   0.00000   0.02281   2.19307
   A53        2.06026   0.01008   0.07774   0.00000   0.07629   2.13656
   A54        1.90143  -0.00530  -0.04116   0.00000  -0.04299   1.85844
   A55        2.15679   0.00378   0.00965   0.00000   0.00788   2.16466
    D1        3.13946  -0.00276  -0.00280   0.00000  -0.00351   3.13595
    D2       -0.00214  -0.00189  -0.00268   0.00000  -0.00375  -0.00589
    D3        0.50580  -0.00797  -0.02696   0.00000  -0.02848   0.47732
    D4       -2.63580  -0.00709  -0.02685   0.00000  -0.02872  -2.66453
    D5        2.57569  -0.00338  -0.02937   0.00000  -0.02933   2.54636
    D6       -1.01848   0.01459   0.06570   0.00000   0.06605  -0.95242
    D7        0.08092  -0.01358  -0.06268   0.00000  -0.06368   0.01725
    D8        2.76994   0.00440   0.03239   0.00000   0.03170   2.80164
    D9        0.01107   0.00266   0.01118   0.00000   0.00924   0.02031
   D10       -3.13329   0.00274   0.00822   0.00000   0.00643  -3.12686
   D11       -3.13051   0.00179   0.01106   0.00000   0.00948  -3.12104
   D12        0.00831   0.00187   0.00811   0.00000   0.00667   0.01498
   D13       -3.13467   0.00156   0.00642   0.00000   0.00523  -3.12944
   D14        0.02650   0.00542   0.02654   0.00000   0.02472   0.05123
   D15        0.00971   0.00149   0.00941   0.00000   0.00815   0.01786
   D16       -3.11230   0.00536   0.02953   0.00000   0.02764  -3.08466
   D17        3.11457  -0.00524  -0.02694   0.00000  -0.02699   3.08758
   D18       -0.59065   0.00863   0.04000   0.00000   0.03985  -0.55080
   D19       -0.00392  -0.00081  -0.00326   0.00000  -0.00426  -0.00818
   D20        2.57403   0.01306   0.06368   0.00000   0.06259   2.63662
   D21        1.72494   0.00476   0.02652   0.00000   0.02726   1.75220
   D22       -0.32853   0.00155   0.01451   0.00000   0.01450  -0.31403
   D23       -2.43797   0.00429   0.02617   0.00000   0.02669  -2.41128
   D24       -0.41914  -0.00359  -0.02484   0.00000  -0.02493  -0.44407
   D25       -2.47261  -0.00680  -0.03685   0.00000  -0.03769  -2.51030
   D26        1.70114  -0.00407  -0.02519   0.00000  -0.02551   1.67563
   D27       -1.92998  -0.01990  -0.10235   0.00000  -0.08816  -2.01814
   D28       -1.27640   0.00206  -0.00300   0.00000  -0.01289  -1.28929
   D29        2.97208   0.00013   0.00523   0.00000  -0.00171   2.97037
   D30        0.82973  -0.00386  -0.01567   0.00000  -0.01530   0.81443
   D31        0.22556  -0.00874  -0.03977   0.00000  -0.02731   0.19825
   D32        0.87914   0.01322   0.05958   0.00000   0.04796   0.92710
   D33       -1.15556   0.01129   0.06781   0.00000   0.05914  -1.09643
   D34        2.98526   0.00730   0.04691   0.00000   0.04555   3.03081
   D35       -1.06654   0.01888   0.09013   0.00000   0.09026  -0.97628
   D36        2.60207  -0.00402  -0.01585   0.00000  -0.01701   2.58506
   D37        3.06486   0.01003   0.03111   0.00000   0.03165   3.09650
   D38        0.45028  -0.01287  -0.07487   0.00000  -0.07562   0.37466
   D39       -1.08215  -0.00641  -0.02849   0.00000  -0.03099  -1.11314
   D40       -3.12994  -0.00735  -0.03413   0.00000  -0.03524   3.11800
   D41        1.04340  -0.00398  -0.02277   0.00000  -0.02279   1.02061
   D42        1.05785   0.00251   0.01851   0.00000   0.01639   1.07423
   D43       -0.98995   0.00157   0.01286   0.00000   0.01213  -0.97781
   D44       -3.09979   0.00495   0.02423   0.00000   0.02459  -3.07520
   D45        2.49281   0.01042   0.07257   0.00000   0.06923   2.56204
   D46        0.49362   0.01403   0.11637   0.00000   0.11223   0.60585
   D47       -1.67854   0.00907   0.06384   0.00000   0.06186  -1.61668
   D48        0.34574   0.00598   0.01825   0.00000   0.01441   0.36015
   D49       -1.65346   0.00959   0.06205   0.00000   0.05740  -1.59605
   D50        2.45757   0.00463   0.00952   0.00000   0.00703   2.46460
   D51        1.20236   0.00078  -0.02243   0.00000  -0.01714   1.18522
   D52       -1.28756  -0.01264  -0.08604   0.00000  -0.08472  -1.37228
   D53       -2.88785   0.01256   0.07761   0.00000   0.07611  -2.81174
   D54        0.90541  -0.00086   0.01400   0.00000   0.00854   0.91394
   D55        0.34192  -0.00714  -0.04675   0.00000  -0.04306   0.29887
   D56       -1.42068   0.00363   0.01911   0.00000   0.01432  -1.40636
   D57        2.38467  -0.00793  -0.04604   0.00000  -0.04249   2.34218
   D58        0.62206   0.00283   0.01982   0.00000   0.01489   0.63694
   D59       -1.75945  -0.00463  -0.02703   0.00000  -0.02262  -1.78207
   D60        2.76112   0.00614   0.03884   0.00000   0.03476   2.79588
   D61       -1.22370   0.00923   0.06177   0.00000   0.05359  -1.17011
   D62        0.48898  -0.00092  -0.00915   0.00000  -0.00740   0.48158
   D63        2.32738  -0.00623  -0.02440   0.00000  -0.02024   2.30714
   D64        0.35518   0.00967   0.05016   0.00000   0.03945   0.39463
   D65       -1.70546   0.00714   0.03222   0.00000   0.02691  -1.67855
   D66        2.49339   0.01268   0.06937   0.00000   0.06263   2.55602
   D67        2.18863   0.00389   0.03771   0.00000   0.02675   2.21538
   D68       -1.03388   0.00172   0.01438   0.00000   0.01458  -1.01930
   D69        3.10788   0.00853   0.04410   0.00000   0.04092  -3.13438
   D70       -3.07309  -0.00121   0.01552   0.00000   0.00783  -3.06526
   D71        1.10162   0.00431   0.02905   0.00000   0.02459   1.12621
   D72        1.14352  -0.02358  -0.11785   0.00000  -0.11522   1.02830
   D73       -2.59966  -0.00656  -0.01983   0.00000  -0.02053  -2.62018
   D74       -2.46649  -0.00274  -0.02379   0.00000  -0.02052  -2.48701
   D75        0.07351   0.01427   0.07423   0.00000   0.07418   0.14769
         Item               Value     Threshold  Converged?
 Maximum Force            0.079761     0.000450     NO 
 RMS     Force            0.014049     0.000300     NO 
 Maximum Displacement     0.484669     0.001800     NO 
 RMS     Displacement     0.143277     0.001200     NO 
 Predicted change in Energy=-1.816006D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.057543   -0.091603    0.141000
      2          6           0       -0.125201    0.062073    1.489894
      3          6           0        1.014119    0.159863    2.463239
      4          6           0        2.332329    0.134325    2.171262
      5          1           0       -1.037364   -0.140764   -0.337687
      6          1           0       -1.121276    0.124914    1.945129
      7          1           0        0.724728    0.267533    3.514260
      8          1           0        3.008432    0.207072    3.021691
      9          7           0        1.478125   -1.862880   -1.304718
     10          7           0        4.133190    0.088420    0.027692
     11          6           0        4.879567   -1.204418    0.427857
     12          1           0        4.069960   -2.134343   -0.227105
     13          1           0        4.865637   -1.347286    1.511197
     14          6           0        4.075048    0.476147   -1.472142
     15          1           0        3.149430    0.975562   -1.721141
     16          1           0        4.005243   -0.497033   -2.177780
     17          6           0        0.447756   -3.005655   -1.230378
     18          1           0        0.084835   -3.200743   -0.224126
     19          1           0        0.890620   -3.935482   -1.565081
     20          1           0        5.947465   -1.178917    0.102599
     21          1           0        4.927219    1.150790   -1.693652
     22          1           0       -0.427407   -2.787819   -1.865890
     23          6           0        2.913603   -2.383892   -1.391294
     24          1           0        3.231559   -2.778816   -0.395576
     25          1           0        3.590062   -1.427162   -1.638641
     26          1           0        3.019363   -3.201358   -2.146184
     27          5           0        1.335360   -0.859140   -0.157220
     28          5           0        2.660909    0.056164    0.587352
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.359305   0.000000
     3  C    2.569920   1.501670   0.000000
     4  C    3.143962   2.551262   1.350400   0.000000
     5  H    1.091607   2.052617   3.484845   4.210146   0.000000
     6  H    2.105537   1.096974   2.197628   3.461013   2.299755
     7  H    3.481352   2.205142   1.095439   2.098993   4.255488
     8  H    4.217557   3.491000   2.071565   1.088869   5.270187
     9  N    2.754233   3.753126   4.301661   4.098894   3.198205
    10  N    4.196129   4.502513   3.957978   2.800017   5.188512
    11  C    5.069093   5.270638   4.576651   3.364538   6.060321
    12  H    4.620018   5.037033   4.673275   3.730735   5.483734
    13  H    5.262307   5.186059   4.244063   3.008073   6.302339
    14  C    4.472458   5.156278   4.995652   4.053184   5.272981
    15  H    3.858898   4.676368   4.768014   4.065235   4.548557
    16  H    4.695460   5.552027   5.560341   4.702278   5.379661
    17  C    3.260016   4.139942   4.897355   4.998225   3.348145
    18  H    3.133742   3.691605   4.402178   4.681003   3.261241
    19  H    4.311047   5.132759   5.745821   5.709826   4.429842
    20  H    6.102774   6.351529   5.630529   4.367285   7.075270
    21  H    5.455029   6.070191   5.794310   4.764894   6.251640
    22  H    3.381418   4.412992   5.432143   5.696812   3.116785
    23  C    4.053421   4.849569   4.993611   4.401261   4.663887
    24  H    4.281031   4.784714   4.661083   3.985431   5.018602
    25  H    4.272688   5.080229   5.097013   4.305286   4.975979
    26  H    4.936511   5.810278   6.046949   5.499012   5.393972
    27  B    1.618094   2.386390   2.829906   2.720800   2.485649
    28  B    2.758812   2.928655   2.498324   1.619520   3.817289
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.426983   0.000000
     8  H    4.268515   2.337003   0.000000
     9  N    4.611910   5.322483   5.034318   0.000000
    10  N    5.593506   4.879124   3.200498   3.554189   0.000000
    11  C    6.330826   5.381005   3.495916   3.873654   1.545522
    12  H    6.063973   5.563938   4.142915   2.820026   2.238212
    13  H    6.180517   4.875143   2.854265   4.435138   2.190551
    14  C    6.229196   6.011021   4.626511   3.499013   1.550231
    15  H    5.692457   5.812909   4.806757   3.320154   2.193906
    16  H    6.608055   6.614050   5.340776   3.002349   2.285439
    17  C    4.727174   5.770795   5.912595   1.540494   4.973778
    18  H    4.149742   5.139449   5.540392   2.213326   5.222182
    19  H    5.732025   6.594889   6.533327   2.169938   5.407677
    20  H    7.420377   6.403798   4.368063   4.735330   2.214350
    21  H    7.132842   6.750068   5.177529   4.596708   2.173048
    22  H    4.846579   6.293537   6.683024   2.191227   5.714669
    23  C    5.805693   5.990467   5.118254   1.529557   3.100523
    24  H    5.732165   5.554391   4.543460   2.177156   3.035315
    25  H    6.119562   6.134698   4.972696   2.182116   2.317033
    26  H    6.704313   7.024186   6.190674   2.207941   4.097437
    27  B    3.379836   3.888706   3.747193   1.531217   2.959716
    28  B    4.019105   3.515717   2.463647   2.943065   1.575396
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.396138   0.000000
    13  H    1.092809   2.067428   0.000000
    14  C    2.661117   2.892197   3.584724   0.000000
    15  H    3.516231   3.570859   4.334628   1.080826   0.000000
    16  H    2.837988   2.547568   3.882236   1.204109   1.763370
    17  C    5.063117   3.858251   5.457481   5.033751   4.836319
    18  H    5.234486   4.125341   5.413198   5.567662   5.392061
    19  H    5.228978   3.891334   5.653583   5.441663   5.407859
    20  H    1.116624   2.132269   1.784054   2.953810   3.974520
    21  H    3.170186   3.698345   4.063894   1.109236   1.786615
    22  H    5.994364   4.831040   6.441751   5.574999   5.194011
    23  C    2.926685   1.659750   3.648211   3.087931   3.383836
    24  H    2.423366   1.070814   2.890549   3.530617   3.982365
    25  H    2.445987   1.650103   3.399258   1.971172   2.444186
    26  H    3.751508   2.434160   4.496971   3.884952   4.200506
    27  B    3.608730   3.018122   3.935067   3.319323   3.017090
    28  B    2.556746   2.728935   2.772000   2.533316   2.532407
                   16         17         18         19         20
    16  H    0.000000
    17  C    4.454938   0.000000
    18  H    5.147466   1.087343   0.000000
    19  H    4.679659   1.082927   1.728378   0.000000
    20  H    3.072022   5.946479   6.210070   5.995957   0.000000
    21  H    1.949292   6.128315   6.674131   6.494677   3.113672
    22  H    4.999336   1.103285   1.768696   1.773361   6.863127
    23  C    2.317428   2.548114   3.167247   2.555405   3.589987
    24  H    2.996894   2.915118   3.179511   2.861051   3.191239
    25  H    1.152469   3.540114   4.175291   3.685657   2.941241
    26  H    2.878599   2.736816   3.507957   2.325546   4.209641
    27  B    3.367797   2.558717   2.655445   3.412293   4.630473
    28  B    3.123974   4.192484   4.231086   4.868277   3.544272
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.649385   0.000000
    23  C    4.079221   3.398638   0.000000
    24  H    4.472368   3.943341   1.117370   0.000000
    25  H    2.904626   4.247715   1.197543   1.871017   0.000000
    26  H    4.773457   3.482786   1.117719   1.813339   1.931598
    27  B    4.393392   3.121970   2.517669   2.708789   2.756979
    28  B    3.396667   4.862543   3.151629   3.054325   2.831717
                   26         27         28
    26  H    0.000000
    27  B    3.503973   0.000000
    28  B    4.267570   1.774612   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.108222    0.349621    0.962714
      2          6           0       -2.763645   -0.619231    0.270286
      3          6           0       -2.168826   -1.771523   -0.486963
      4          6           0       -0.857643   -2.073111   -0.602828
      5          1           0       -2.777194    1.079954    1.421730
      6          1           0       -3.859502   -0.575148    0.247798
      7          1           0       -2.890760   -2.426791   -0.986384
      8          1           0       -0.623327   -2.947745   -1.207599
      9          7           0        0.066099    1.844301    0.172741
     10          7           0        1.684280   -1.317742    0.296138
     11          6           0        2.309873   -1.049258   -1.091373
     12          1           0        1.956328    0.293934   -1.232941
     13          1           0        1.846028   -1.673233   -1.859314
     14          6           0        2.238211   -0.544938    1.520536
     15          1           0        1.465078   -0.338296    2.247000
     16          1           0        2.574750    0.572166    1.222714
     17          6           0       -0.777930    2.923960   -0.530875
     18          1           0       -1.516756    2.520126   -1.218893
     19          1           0       -0.144867    3.567564   -1.128984
     20          1           0        3.405639   -1.264030   -1.095761
     21          1           0        3.031713   -1.158925    1.993590
     22          1           0       -1.311931    3.547651    0.206072
     23          6           0        1.443185    1.676561   -0.471496
     24          1           0        1.339757    1.142697   -1.447615
     25          1           0        2.062234    0.968101    0.269431
     26          1           0        1.943105    2.658910   -0.656876
     27          5           0       -0.654095    0.496409    0.268312
     28          5           0        0.125501   -1.097474    0.236461
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0169645      0.8554493      0.5655768
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.8863795055 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988803.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.503973478     A.U. after   14 cycles
             Convg  =    0.4951D-08             -V/T =  2.0117
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.016257390   -0.044280547    0.016261205
      2        6          -0.004867447    0.009642082    0.011844831
      3        6          -0.011069373   -0.005395336    0.002105781
      4        6           0.005335471    0.004086476   -0.027703089
      5        1           0.004521219   -0.001293983   -0.007148403
      6        1           0.004349552    0.006809573    0.002572181
      7        1          -0.003790681   -0.000745473   -0.003617570
      8        1           0.005036334    0.005089701   -0.003787839
      9        7           0.003518380   -0.013138735    0.060027561
     10        7          -0.053382968    0.005295019   -0.004085025
     11        6          -0.039012575   -0.013646587   -0.047329307
     12        1           0.100348747    0.059018192    0.067359860
     13        1          -0.004790922    0.003970733   -0.000450501
     14        6           0.021428457   -0.038189538    0.011963883
     15        1          -0.006733357    0.008316018    0.006429528
     16        1           0.024994781    0.060641714    0.012449388
     17        6           0.005770763    0.020750865   -0.011281981
     18        1          -0.000697453    0.003138961    0.005462688
     19        1           0.004679212   -0.003722048   -0.006334900
     20        1          -0.014809468    0.000143464   -0.000814755
     21        1          -0.005741737   -0.011703873   -0.004247342
     22        1           0.006011580    0.001035258    0.002274413
     23        6          -0.029796080    0.020936105   -0.025393823
     24        1          -0.023439355   -0.019309726   -0.018609361
     25        1          -0.040542362   -0.070825793    0.010976574
     26        1          -0.001077355    0.012424902    0.006916305
     27        5          -0.012393179    0.051463146   -0.072914508
     28        5           0.049892427   -0.050510572    0.017074205
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.100348747 RMS     0.027649951

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.068453631 RMS     0.012450187
 Search for a local minimum.
 Step number   4 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00307   0.00642   0.00736   0.00766   0.01124
     Eigenvalues ---    0.01158   0.01707   0.01755   0.01881   0.01912
     Eigenvalues ---    0.01972   0.02052   0.02633   0.02910   0.03243
     Eigenvalues ---    0.03616   0.03933   0.04752   0.05091   0.05227
     Eigenvalues ---    0.06946   0.06985   0.07265   0.07347   0.07643
     Eigenvalues ---    0.08148   0.09392   0.09783   0.10860   0.11377
     Eigenvalues ---    0.11453   0.12501   0.12614   0.13727   0.14168
     Eigenvalues ---    0.14940   0.15936   0.15990   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16028   0.16225   0.17151   0.17796
     Eigenvalues ---    0.19746   0.20631   0.21088   0.21583   0.22065
     Eigenvalues ---    0.24465   0.26174   0.28938   0.30556   0.31769
     Eigenvalues ---    0.31855   0.31855   0.31858   0.32312   0.33794
     Eigenvalues ---    0.34052   0.34942   0.35008   0.35017   0.35519
     Eigenvalues ---    0.35523   0.35567   0.36174   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37424   0.38042   0.39786   0.40620
     Eigenvalues ---    0.45418   0.58308   0.64459
 RFO step:  Lambda=-6.99629541D-02 EMin= 3.06909590D-03
 Quartic linear search produced a step of -0.09547.
 Iteration  1 RMS(Cart)=  0.05513137 RMS(Int)=  0.00267094
 Iteration  2 RMS(Cart)=  0.00355736 RMS(Int)=  0.00103473
 Iteration  3 RMS(Cart)=  0.00001809 RMS(Int)=  0.00103464
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00103464
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56871   0.00855   0.00714   0.00916   0.01618   2.58489
    R2        2.06284  -0.00087  -0.00070  -0.00132  -0.00202   2.06082
    R3        3.05775  -0.02658   0.00744  -0.10048  -0.09322   2.96454
    R4        2.83774  -0.00914  -0.00981  -0.01050  -0.02003   2.81771
    R5        2.07298  -0.00249  -0.00079  -0.00469  -0.00549   2.06749
    R6        2.55189   0.01057   0.00799   0.00840   0.01685   2.56873
    R7        2.07008  -0.00254  -0.00065  -0.00499  -0.00564   2.06444
    R8        2.05766   0.00051  -0.00045   0.00153   0.00108   2.05875
    R9        3.06045  -0.02490  -0.01729  -0.03811  -0.05517   3.00528
   R10        2.91111  -0.02674  -0.00645  -0.05256  -0.05901   2.85211
   R11        2.89044  -0.02042  -0.00546  -0.03681  -0.04255   2.84790
   R12        2.89358  -0.04069  -0.02177  -0.04314  -0.06456   2.82902
   R13        2.92061  -0.02839  -0.00663  -0.06171  -0.06808   2.85253
   R14        2.92951  -0.03482  -0.00684  -0.07637  -0.08297   2.84654
   R15        2.97707  -0.05270  -0.02573  -0.05558  -0.08128   2.89578
   R16        2.63832  -0.06845  -0.02594  -0.14222  -0.16935   2.46896
   R17        2.06511  -0.00091   0.00223  -0.00449  -0.00226   2.06285
   R18        2.11011  -0.01392  -0.00427  -0.02549  -0.02976   2.08036
   R19        3.13647   0.02872  -0.03798   0.13199   0.09098   3.22746
   R20        2.02355   0.03058  -0.03518   0.08048   0.04579   2.06934
   R21        2.04247   0.00813   0.00332   0.01583   0.01915   2.06162
   R22        2.27544  -0.03523  -0.00773  -0.07650  -0.08349   2.19195
   R23        2.09615  -0.01068  -0.00359  -0.01920  -0.02279   2.07336
   R24        2.17785   0.03491  -0.03478   0.10353   0.06924   2.24709
   R25        2.05478   0.00473   0.00273   0.00826   0.01098   2.06576
   R26        2.04644   0.00707   0.00313   0.01342   0.01655   2.06298
   R27        2.08491  -0.00588  -0.00305  -0.00960  -0.01265   2.07226
   R28        2.11152   0.00194   0.00128  -0.00279   0.00063   2.11215
   R29        2.26303  -0.04443  -0.00732  -0.09663  -0.10331   2.15971
   R30        2.11218  -0.01386  -0.00437  -0.02542  -0.02979   2.08239
   R31        3.35353  -0.00786  -0.01950  -0.01787  -0.03747   3.31606
    A1        1.97749   0.00264   0.00438   0.01691   0.02152   1.99901
    A2        1.85393   0.01024  -0.00870   0.07145   0.06004   1.91397
    A3        2.30567  -0.00789   0.00226  -0.03277  -0.03292   2.27275
    A4        2.23041  -0.00762  -0.00041  -0.01324  -0.01536   2.21505
    A5        2.05272   0.00879  -0.00151   0.02839   0.02774   2.08045
    A6        2.00006  -0.00118   0.00192  -0.01515  -0.01239   1.98767
    A7        2.21335  -0.00258   0.00047  -0.00524  -0.00586   2.20749
    A8        2.01292  -0.00349   0.00127  -0.01806  -0.01625   1.99667
    A9        2.05690   0.00608  -0.00174   0.02328   0.02209   2.07899
   A10        2.02193   0.00412   0.00214   0.01333   0.01591   2.03784
   A11        1.99372   0.00449  -0.00396   0.02263   0.01756   2.01128
   A12        2.26672  -0.00870   0.00187  -0.03694  -0.03459   2.23213
   A13        1.95817  -0.00301  -0.00222   0.00178  -0.00088   1.95729
   A14        1.96899   0.00475  -0.00264   0.02948   0.02635   1.99534
   A15        1.93179   0.00302  -0.00099   0.02585   0.02476   1.95655
   A16        2.06898  -0.00330  -0.00730  -0.02371  -0.03037   2.03862
   A17        1.92007  -0.00497  -0.00051  -0.01397  -0.01436   1.90571
   A18        1.88996   0.00884   0.00112   0.04115   0.04199   1.93195
   A19        1.72709   0.00898   0.00750   0.02478   0.03162   1.75871
   A20        1.93893  -0.00590  -0.00246  -0.02783  -0.03031   1.90862
   A21        1.94693  -0.00341  -0.00068  -0.01172  -0.01215   1.93479
   A22        1.95044  -0.00317  -0.00287  -0.00215  -0.00454   1.94590
   A23        2.01878  -0.00180  -0.00412  -0.00475  -0.00860   2.01018
   A24        1.87962   0.00472   0.00261   0.01861   0.02103   1.90065
   A25        2.55569  -0.00263  -0.00808  -0.00692  -0.01317   2.54252
   A26        2.76172   0.01383  -0.01133   0.05925   0.04855   2.81027
   A27        1.95043  -0.00751  -0.00289  -0.03429  -0.03692   1.91351
   A28        1.94658   0.00847  -0.00234   0.02006   0.01707   1.96366
   A29        1.89284   0.00169   0.00159   0.01854   0.02039   1.91323
   A30        1.76073   0.00157   0.00586   0.01912   0.02509   1.78582
   A31        1.90804   0.00173   0.00119   0.00372   0.00506   1.91310
   A32        2.00322  -0.00654  -0.00338  -0.03016  -0.03300   1.97022
   A33        1.98125   0.00226  -0.00667   0.03369   0.02584   2.00709
   A34        1.98340  -0.00330  -0.00457  -0.00661  -0.01119   1.97221
   A35        1.92677  -0.00297  -0.00183  -0.00914  -0.01102   1.91575
   A36        1.93509  -0.00320  -0.00013  -0.01496  -0.01522   1.91988
   A37        1.84260   0.00555   0.00228   0.02429   0.02663   1.86922
   A38        1.87940   0.00304   0.00259   0.00804   0.01054   1.88994
   A39        1.89219   0.00159   0.00196   0.00073   0.00252   1.89472
   A40        2.16873  -0.00716   0.00234  -0.01482  -0.01271   2.15602
   A41        1.91453   0.00444  -0.00190   0.04668   0.04557   1.96010
   A42        1.84386  -0.00075   0.00245   0.00276   0.00439   1.84826
   A43        1.95644   0.00200  -0.00124   0.00264   0.00136   1.95780
   A44        1.19309  -0.00639   0.00516  -0.01929  -0.01451   1.17858
   A45        2.11504   0.00720  -0.00308   0.02238   0.01961   2.13465
   A46        1.88146  -0.00063   0.00061  -0.02208  -0.02226   1.85919
   A47        1.89276  -0.00446   0.00183  -0.01188  -0.01107   1.88169
   A48        1.97290  -0.00035  -0.00176  -0.01649  -0.01751   1.95539
   A49        2.80809   0.01202  -0.01296   0.07028   0.05857   2.86666
   A50        2.12860  -0.00005  -0.00073   0.00931   0.00528   2.13388
   A51        1.89759   0.00745  -0.00077   0.05921   0.05376   1.95135
   A52        2.19307  -0.00234  -0.00218  -0.01354  -0.01783   2.17524
   A53        2.13656  -0.00527  -0.00728  -0.00290  -0.01143   2.12513
   A54        1.85844   0.00564   0.00410   0.03680   0.03788   1.89632
   A55        2.16466   0.00491  -0.00075   0.01540   0.01473   2.17939
    D1        3.13595  -0.00373   0.00033  -0.01978  -0.01669   3.11926
    D2       -0.00589  -0.00327   0.00036  -0.02304  -0.02061  -0.02650
    D3        0.47732  -0.00844   0.00272  -0.09079  -0.08895   0.38836
    D4       -2.66453  -0.00797   0.00274  -0.09405  -0.09287  -2.75740
    D5        2.54636   0.00022   0.00280  -0.00107   0.00066   2.54702
    D6       -0.95242   0.01340  -0.00631   0.14378   0.14011  -0.81232
    D7        0.01725  -0.01189   0.00608  -0.12215  -0.11611  -0.09887
    D8        2.80164   0.00129  -0.00303   0.02270   0.02334   2.82498
    D9        0.02031   0.00074  -0.00088   0.00851   0.00742   0.02773
   D10       -3.12686   0.00095  -0.00061   0.00537   0.00433  -3.12253
   D11       -3.12104   0.00028  -0.00090   0.01168   0.01116  -3.10988
   D12        0.01498   0.00050  -0.00064   0.00855   0.00807   0.02304
   D13       -3.12944  -0.00060  -0.00050  -0.00954  -0.01049  -3.13993
   D14        0.05123   0.00174  -0.00236   0.01473   0.01200   0.06322
   D15        0.01786  -0.00079  -0.00078  -0.00621  -0.00716   0.01070
   D16       -3.08466   0.00155  -0.00264   0.01806   0.01533  -3.06933
   D17        3.08758  -0.00464   0.00258  -0.03662  -0.03355   3.05403
   D18       -0.55080   0.00705  -0.00380   0.06038   0.05705  -0.49375
   D19       -0.00818  -0.00232   0.00041  -0.00986  -0.00971  -0.01789
   D20        2.63662   0.00937  -0.00597   0.08713   0.08089   2.71751
   D21        1.75220   0.00343  -0.00260   0.03201   0.02963   1.78183
   D22       -0.31403   0.00061  -0.00138   0.01179   0.01077  -0.30326
   D23       -2.41128   0.00265  -0.00255   0.02662   0.02433  -2.38696
   D24       -0.44407  -0.00203   0.00238  -0.02818  -0.02614  -0.47021
   D25       -2.51030  -0.00486   0.00360  -0.04841  -0.04500  -2.55530
   D26        1.67563  -0.00282   0.00244  -0.03357  -0.03145   1.64419
   D27       -2.01814  -0.00929   0.00842  -0.04874  -0.04099  -2.05913
   D28       -1.28929   0.00065   0.00123  -0.02725  -0.02596  -1.31525
   D29        2.97037  -0.00037   0.00016  -0.02561  -0.02492   2.94545
   D30        0.81443  -0.00064   0.00146  -0.00866  -0.00704   0.80738
   D31        0.19825  -0.00291   0.00261   0.01248   0.01476   0.21301
   D32        0.92710   0.00703  -0.00458   0.03396   0.02979   0.95689
   D33       -1.09643   0.00602  -0.00565   0.03561   0.03084  -1.06559
   D34        3.03081   0.00574  -0.00435   0.05255   0.04871   3.07953
   D35       -0.97628   0.01448  -0.00862   0.15033   0.14024  -0.83604
   D36        2.58506  -0.00315   0.00162  -0.03617  -0.03326   2.55180
   D37        3.09650   0.01235  -0.00302   0.10404   0.09823  -3.08845
   D38        0.37466  -0.00528   0.00722  -0.08246  -0.07527   0.29939
   D39       -1.11314  -0.00578   0.00296  -0.02807  -0.02505  -1.13819
   D40        3.11800  -0.00458   0.00336  -0.02790  -0.02414   3.09386
   D41        1.02061  -0.00426   0.00218  -0.02466  -0.02255   0.99806
   D42        1.07423  -0.00066  -0.00156  -0.00269  -0.00435   1.06988
   D43       -0.97781   0.00053  -0.00116  -0.00251  -0.00344  -0.98125
   D44       -3.07520   0.00086  -0.00235   0.00072  -0.00185  -3.07705
   D45        2.56204   0.00640  -0.00661   0.05376   0.04687   2.60891
   D46        0.60585   0.00389  -0.01071   0.03861   0.02829   0.63414
   D47       -1.61668   0.00498  -0.00591   0.04927   0.04322  -1.57347
   D48        0.36015   0.00791  -0.00138   0.05472   0.05373   0.41388
   D49       -1.59605   0.00540  -0.00548   0.03956   0.03515  -1.56090
   D50        2.46460   0.00649  -0.00067   0.05022   0.05008   2.51468
   D51        1.18522   0.00802   0.00164   0.06590   0.06529   1.25051
   D52       -1.37228  -0.00516   0.00809  -0.05269  -0.04498  -1.41726
   D53       -2.81174   0.00676  -0.00727   0.05612   0.04677  -2.76497
   D54        0.91394  -0.00641  -0.00081  -0.06247  -0.06350   0.85044
   D55        0.29887  -0.00258   0.00411  -0.02609  -0.02213   0.27674
   D56       -1.40636   0.00440  -0.00137   0.03386   0.03309  -1.37328
   D57        2.34218  -0.00577   0.00406  -0.04560  -0.04186   2.30031
   D58        0.63694   0.00121  -0.00142   0.01436   0.01335   0.65029
   D59       -1.78207  -0.00343   0.00216  -0.02575  -0.02384  -1.80591
   D60        2.79588   0.00355  -0.00332   0.03421   0.03137   2.82725
   D61       -1.17011   0.00539  -0.00512   0.03816   0.03354  -1.13657
   D62        0.48158   0.00275   0.00071   0.03415   0.03423   0.51581
   D63        2.30714  -0.00283   0.00193  -0.00129   0.00007   2.30721
   D64        0.39463   0.00260  -0.00377   0.01399   0.01078   0.40541
   D65       -1.67855   0.00675  -0.00257   0.03440   0.03198  -1.64657
   D66        2.55602   0.00670  -0.00598   0.03185   0.02603   2.58205
   D67        2.21538  -0.00441  -0.00255  -0.03187  -0.03450   2.18088
   D68       -1.01930  -0.00127  -0.00139   0.00828   0.00692  -1.01237
   D69       -3.13438   0.00680  -0.00391   0.02677   0.02329  -3.11109
   D70       -3.06526  -0.00572  -0.00075  -0.03642  -0.03705  -3.10231
   D71        1.12621   0.00049  -0.00235   0.00343   0.00102   1.12722
   D72        1.02830  -0.01359   0.01100  -0.14408  -0.13512   0.89318
   D73       -2.62018  -0.00531   0.00196  -0.05153  -0.05009  -2.67028
   D74       -2.48701   0.00090   0.00196   0.01421   0.01472  -2.47229
   D75        0.14769   0.00919  -0.00708   0.10676   0.09975   0.24744
         Item               Value     Threshold  Converged?
 Maximum Force            0.068454     0.000450     NO 
 RMS     Force            0.012450     0.000300     NO 
 Maximum Displacement     0.296415     0.001800     NO 
 RMS     Displacement     0.054892     0.001200     NO 
 Predicted change in Energy=-4.838317D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.056724   -0.199767    0.169992
      2          6           0       -0.119394    0.032545    1.516529
      3          6           0        1.030458    0.183575    2.453712
      4          6           0        2.349453    0.146357    2.127209
      5          1           0       -1.026918   -0.297620   -0.318290
      6          1           0       -1.097792    0.127974    1.996759
      7          1           0        0.745124    0.346204    3.495632
      8          1           0        3.060447    0.273564    2.942802
      9          7           0        1.480059   -1.851315   -1.286079
     10          7           0        4.090834    0.064979    0.028677
     11          6           0        4.818060   -1.201561    0.410246
     12          1           0        4.085062   -2.096349   -0.197259
     13          1           0        4.784064   -1.325711    1.494241
     14          6           0        4.089898    0.434027   -1.431740
     15          1           0        3.172794    0.973393   -1.672986
     16          1           0        4.020707   -0.493943   -2.124211
     17          6           0        0.465276   -2.967833   -1.247399
     18          1           0        0.085077   -3.164792   -0.241593
     19          1           0        0.920705   -3.893180   -1.605298
     20          1           0        5.870182   -1.161405    0.088755
     21          1           0        4.958379    1.067185   -1.652290
     22          1           0       -0.385341   -2.724177   -1.895161
     23          6           0        2.891461   -2.369740   -1.387842
     24          1           0        3.262119   -2.784144   -0.418232
     25          1           0        3.542751   -1.460497   -1.622905
     26          1           0        2.990930   -3.158049   -2.151372
     27          5           0        1.328329   -0.841920   -0.190967
     28          5           0        2.659767    0.007751    0.573625
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.367866   0.000000
     3  C    2.558182   1.491068   0.000000
     4  C    3.120928   2.545798   1.359315   0.000000
     5  H    1.090537   2.073444   3.485448   4.192549   0.000000
     6  H    2.127983   1.094071   2.177464   3.449762   2.354910
     7  H    3.464235   2.182343   1.092456   2.118110   4.254485
     8  H    4.198723   3.493384   2.090014   1.089443   5.259993
     9  N    2.685042   3.736547   4.281233   4.049330   3.104112
    10  N    4.158402   4.465510   3.906503   2.728162   5.142301
    11  C    4.982453   5.208198   4.521094   3.295280   5.959165
    12  H    4.570152   5.014649   4.642877   3.666773   5.420555
    13  H    5.143405   5.088148   4.157894   2.914612   6.173310
    14  C    4.490180   5.154766   4.951731   3.972156   5.287427
    15  H    3.899059   4.679391   4.716254   3.975344   4.592196
    16  H    4.687788   5.538286   5.509809   4.612770   5.364552
    17  C    3.153359   4.121092   4.893775   4.963495   3.196862
    18  H    2.996812   3.654554   4.401134   4.658577   3.076214
    19  H    4.212875   5.122394   5.753915   5.682499   4.286919
    20  H    6.004962   6.272087   5.552019   4.273297   6.962888
    21  H    5.484263   6.074180   5.750529   4.683912   6.282200
    22  H    3.278031   4.394299   5.419613   5.647878   2.964173
    23  C    3.978370   4.824063   4.973961   4.356616   4.559750
    24  H    4.247320   4.807459   4.694223   3.987489   4.958692
    25  H    4.214279   5.049408   5.062944   4.250800   4.892462
    26  H    4.840285   5.771265   6.018032   5.443974   5.261687
    27  B    1.568765   2.403358   2.852139   2.719067   2.420674
    28  B    2.754144   2.934862   2.494051   1.590324   3.805314
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.385495   0.000000
     8  H    4.266984   2.381515   0.000000
     9  N    4.619515   5.313565   4.989606   0.000000
    10  N    5.549699   4.826245   3.097956   3.495270   0.000000
    11  C    6.267535   5.338913   3.417461   3.800257   1.509496
    12  H    6.051719   5.546052   4.065256   2.834010   2.173113
    13  H    6.079634   4.807691   2.761678   4.350045   2.135993
    14  C    6.225785   5.956023   4.496903   3.472069   1.506325
    15  H    5.693827   5.744698   4.669891   3.315724   2.136275
    16  H    6.600622   6.558805   5.213999   2.999970   2.225362
    17  C    4.748870   5.792883   5.899097   1.509269   4.896018
    18  H    4.153518   5.170068   5.551171   2.182234   5.152724
    19  H    5.763577   6.634959   6.528818   2.141026   5.327910
    20  H    7.338640   6.336080   4.254331   4.651809   2.161876
    21  H    7.132663   6.691220   5.034566   4.555268   2.140724
    22  H    4.877437   6.306016   6.653254   2.147693   5.613973
    23  C    5.797261   5.985936   5.076425   1.507043   3.061516
    24  H    5.772472   5.608268   4.548274   2.190678   3.000667
    25  H    6.095888   6.106579   4.907674   2.126239   2.314130
    26  H    6.687494   7.015132   6.142590   2.176929   4.043552
    27  B    3.407770   3.916985   3.750339   1.497054   2.915844
    28  B    4.019828   3.509777   2.417479   2.882071   1.532383
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.306520   0.000000
    13  H    1.091611   1.985865   0.000000
    14  C    2.568712   2.815452   3.484237   0.000000
    15  H    3.431790   3.526091   4.232422   1.090960   0.000000
    16  H    2.749540   2.506988   3.790481   1.159927   1.753749
    17  C    4.981388   3.868478   5.372623   4.974386   4.800526
    18  H    5.165298   4.140461   5.336274   5.514213   5.357935
    19  H    5.147486   3.901837   5.578941   5.366435   5.362837
    20  H    1.100877   2.035333   1.783827   2.833147   3.864841
    21  H    3.069358   3.589951   3.956892   1.097174   1.788166
    22  H    5.891404   4.823022   6.337705   5.496979   5.136313
    23  C    2.882628   1.707897   3.602547   3.049473   3.367045
    24  H    2.368944   1.095046   2.846207   3.474053   3.962508
    25  H    2.413952   1.652536   3.357920   1.981196   2.462356
    26  H    3.705150   2.478485   4.456825   3.824737   4.163021
    27  B    3.559358   3.028731   3.875059   3.285396   2.982247
    28  B    2.479387   2.655741   2.671758   2.499695   2.498584
                   16         17         18         19         20
    16  H    0.000000
    17  C    4.419279   0.000000
    18  H    5.115356   1.093155   0.000000
    19  H    4.629697   1.091683   1.757416   0.000000
    20  H    2.960284   5.853332   6.131080   5.901673   0.000000
    21  H    1.881238   6.052543   6.606722   6.396111   2.971404
    22  H    4.943649   1.096592   1.774745   1.776610   6.746092
    23  C    2.309989   2.502761   3.133973   2.500408   3.537399
    24  H    2.954800   2.922942   3.204636   2.849791   3.113248
    25  H    1.189107   3.447306   4.094894   3.576784   2.904509
    26  H    2.856334   2.689289   3.477252   2.263724   4.158708
    27  B    3.332780   2.525949   2.635142   3.387724   4.561661
    28  B    3.063033   4.121410   4.166370   4.794716   3.450911
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.556581   0.000000
    23  C    4.019270   3.334731   0.000000
    24  H    4.385537   3.935591   1.117704   0.000000
    25  H    2.897247   4.135326   1.142872   1.811638   0.000000
    26  H    4.687488   3.413663   1.101955   1.793634   1.861577
    27  B    4.354011   3.063304   2.492013   2.750169   2.708644
    28  B    3.370566   4.778181   3.090873   3.023455   2.785706
                   26         27         28
    26  H    0.000000
    27  B    3.460041   0.000000
    28  B    4.190175   1.754785   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.099013    0.418866    0.873273
      2          6           0       -2.770199   -0.595379    0.247276
      3          6           0       -2.171078   -1.770733   -0.447621
      4          6           0       -0.846660   -2.057143   -0.555426
      5          1           0       -2.740405    1.191463    1.298692
      6          1           0       -3.864135   -0.583607    0.234756
      7          1           0       -2.900046   -2.450171   -0.895313
      8          1           0       -0.583369   -2.961742   -1.102476
      9          7           0        0.081860    1.817346    0.167938
     10          7           0        1.637509   -1.310286    0.289545
     11          6           0        2.249219   -1.050163   -1.065714
     12          1           0        1.953832    0.212057   -1.228622
     13          1           0        1.755580   -1.675928   -1.811605
     14          6           0        2.240103   -0.576516    1.458936
     15          1           0        1.472077   -0.392766    2.211642
     16          1           0        2.577890    0.498163    1.182536
     17          6           0       -0.726006    2.904551   -0.497819
     18          1           0       -1.486805    2.514881   -1.179238
     19          1           0       -0.067204    3.546618   -1.085613
     20          1           0        3.325296   -1.282470   -1.061125
     21          1           0        3.046973   -1.178401    1.895384
     22          1           0       -1.225754    3.518544    0.260982
     23          6           0        1.439534    1.650302   -0.464513
     24          1           0        1.387130    1.122882   -1.448558
     25          1           0        2.030545    0.969641    0.238026
     26          1           0        1.944695    2.616204   -0.626223
     27          5           0       -0.638301    0.512477    0.308845
     28          5           0        0.126843   -1.063974    0.215960
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0448806      0.8798705      0.5738856
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       669.2547097734 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988803.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.566296373     A.U. after   14 cycles
             Convg  =    0.7215D-08             -V/T =  2.0106
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002844865   -0.029288206    0.026157178
      2        6          -0.002501637    0.006890876   -0.000580359
      3        6          -0.001823871   -0.004824682   -0.000410212
      4        6          -0.002843805    0.000450488   -0.015727789
      5        1           0.002847842    0.000276939   -0.005194614
      6        1           0.001727705    0.004617374   -0.000361068
      7        1          -0.001280748   -0.000004347   -0.001076238
      8        1           0.002747798    0.004521230   -0.002614857
      9        7           0.007500130   -0.011142115    0.052722014
     10        7          -0.042218763    0.004015979   -0.002009617
     11        6          -0.034654551   -0.014962134   -0.033419583
     12        1           0.093781344    0.055879140    0.063729155
     13        1          -0.001090245    0.000003418    0.000617493
     14        6           0.005907355   -0.020607547    0.006540601
     15        1           0.000758755    0.005984423    0.002919767
     16        1           0.022574727    0.046407597    0.006587429
     17        6           0.003766779    0.011464001   -0.008958189
     18        1          -0.000183491    0.000961983    0.000809459
     19        1          -0.000074775   -0.000072903   -0.002651319
     20        1          -0.004541757   -0.002053794   -0.001332249
     21        1          -0.000567927   -0.004514908   -0.004278876
     22        1           0.000684346   -0.000641945    0.000756156
     23        6          -0.027097868    0.010682882   -0.017920559
     24        1          -0.028290610   -0.019306987   -0.019887761
     25        1          -0.029802265   -0.054132481    0.004971065
     26        1          -0.001134571    0.005185210    0.000157070
     27        5          -0.003934545    0.037884468   -0.059936321
     28        5           0.036899783   -0.033673957    0.010392224
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.093781344 RMS     0.022646418

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.055753230 RMS     0.008939485
 Search for a local minimum.
 Step number   5 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -6.23D-02 DEPred=-4.84D-02 R= 1.29D+00
 SS=  1.41D+00  RLast= 5.69D-01 DXNew= 8.4853D-01 1.7056D+00
 Trust test= 1.29D+00 RLast= 5.69D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00286   0.00610   0.00713   0.00765   0.01019
     Eigenvalues ---    0.01090   0.01578   0.01738   0.01824   0.01895
     Eigenvalues ---    0.01926   0.02038   0.02428   0.02662   0.02930
     Eigenvalues ---    0.03496   0.03871   0.04683   0.04823   0.05271
     Eigenvalues ---    0.06916   0.07021   0.07086   0.07426   0.07750
     Eigenvalues ---    0.08270   0.09074   0.09656   0.10786   0.10899
     Eigenvalues ---    0.11559   0.11891   0.12957   0.13804   0.13996
     Eigenvalues ---    0.15074   0.15930   0.15985   0.15999   0.16000
     Eigenvalues ---    0.16009   0.16063   0.16446   0.17243   0.18302
     Eigenvalues ---    0.18704   0.20262   0.21150   0.21902   0.22247
     Eigenvalues ---    0.22774   0.24980   0.26912   0.29022   0.30563
     Eigenvalues ---    0.31855   0.31855   0.31869   0.32013   0.33884
     Eigenvalues ---    0.34290   0.34996   0.35008   0.35150   0.35195
     Eigenvalues ---    0.35523   0.35523   0.36117   0.37228   0.37230
     Eigenvalues ---    0.37231   0.37662   0.37929   0.39464   0.41820
     Eigenvalues ---    0.44887   0.54187   0.64485
 RFO step:  Lambda=-3.35679570D-02 EMin= 2.86211511D-03
 Quartic linear search produced a step of  1.66052.
 Iteration  1 RMS(Cart)=  0.08947167 RMS(Int)=  0.02493209
 Iteration  2 RMS(Cart)=  0.02350148 RMS(Int)=  0.00631408
 Iteration  3 RMS(Cart)=  0.00188036 RMS(Int)=  0.00561201
 Iteration  4 RMS(Cart)=  0.00003411 RMS(Int)=  0.00561190
 Iteration  5 RMS(Cart)=  0.00000026 RMS(Int)=  0.00561190
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.58489  -0.00341   0.02686  -0.04704  -0.02133   2.56357
    R2        2.06082  -0.00023  -0.00336   0.00175  -0.00161   2.05921
    R3        2.96454  -0.00842  -0.15479   0.06627  -0.08815   2.87639
    R4        2.81771  -0.00419  -0.03327   0.00933  -0.02443   2.79328
    R5        2.06749  -0.00130  -0.00911  -0.00016  -0.00927   2.05822
    R6        2.56873   0.00188   0.02797  -0.02087   0.00788   2.57661
    R7        2.06444  -0.00070  -0.00936   0.00392  -0.00545   2.05900
    R8        2.05875   0.00036   0.00180   0.00099   0.00279   2.06154
    R9        3.00528  -0.01501  -0.09161   0.00082  -0.08895   2.91632
   R10        2.85211  -0.01173  -0.09798   0.01275  -0.08523   2.76687
   R11        2.84790  -0.01127  -0.07065  -0.00391  -0.07573   2.77217
   R12        2.82902  -0.02762  -0.10720  -0.00687  -0.11152   2.71750
   R13        2.85253  -0.01082  -0.11305   0.02355  -0.09159   2.76095
   R14        2.84654  -0.01719  -0.13777   0.00207  -0.13812   2.70842
   R15        2.89578  -0.03531  -0.13497  -0.00667  -0.14155   2.75423
   R16        2.46896  -0.05575  -0.28121  -0.12843  -0.41468   2.05429
   R17        2.06285   0.00065  -0.00376   0.00681   0.00305   2.06590
   R18        2.08036  -0.00403  -0.04941   0.01970  -0.02971   2.05064
   R19        3.22746   0.03087   0.15108   0.17462   0.31143   3.53888
   R20        2.06934   0.03419   0.07604   0.15043   0.23542   2.30476
   R21        2.06162   0.00168   0.03180  -0.01783   0.01397   2.07558
   R22        2.19195  -0.02080  -0.13864  -0.00912  -0.14517   2.04678
   R23        2.07336  -0.00220  -0.03785   0.02074  -0.01711   2.05625
   R24        2.24709   0.03405   0.11497   0.15613   0.27489   2.52197
   R25        2.06576   0.00064   0.01824  -0.01294   0.00530   2.07107
   R26        2.06298   0.00090   0.02748  -0.01942   0.00805   2.07104
   R27        2.07226  -0.00113  -0.02100   0.01261  -0.00839   2.06387
   R28        2.11215  -0.00015   0.00105  -0.00644   0.00233   2.11449
   R29        2.15971  -0.02548  -0.17156  -0.00690  -0.17486   1.98486
   R30        2.08239  -0.00392  -0.04947   0.02040  -0.02906   2.05333
   R31        3.31606  -0.00346  -0.06222   0.00871  -0.05163   3.26443
    A1        1.99901   0.00189   0.03573   0.00763   0.04078   2.03979
    A2        1.91397   0.00657   0.09969   0.01612   0.10436   2.01833
    A3        2.27275  -0.00541  -0.05466  -0.01384  -0.08032   2.19243
    A4        2.21505  -0.00466  -0.02550  -0.01143  -0.04419   2.17086
    A5        2.08045   0.00349   0.04605  -0.01360   0.03605   2.11650
    A6        1.98767   0.00117  -0.02057   0.02509   0.00814   1.99581
    A7        2.20749  -0.00037  -0.00972   0.00852  -0.00680   2.20069
    A8        1.99667  -0.00138  -0.02698   0.00844  -0.01581   1.98087
    A9        2.07899   0.00175   0.03668  -0.01700   0.02245   2.10144
   A10        2.03784   0.00158   0.02641  -0.00682   0.02018   2.05802
   A11        2.01128   0.00412   0.02916   0.02151   0.04692   2.05820
   A12        2.23213  -0.00586  -0.05744  -0.01637  -0.07264   2.15950
   A13        1.95729  -0.00020  -0.00147   0.02808   0.01965   1.97694
   A14        1.99534   0.00319   0.04375   0.02007   0.05621   2.05155
   A15        1.95655   0.00229   0.04111   0.02269   0.05965   2.01620
   A16        2.03862  -0.00112  -0.05042   0.00383  -0.04767   1.99094
   A17        1.90571  -0.00443  -0.02384  -0.00073  -0.02364   1.88206
   A18        1.93195   0.00730   0.06972   0.02988   0.09897   2.03092
   A19        1.75871   0.00472   0.05250   0.00305   0.04971   1.80842
   A20        1.90862  -0.00129  -0.05033   0.04250  -0.00610   1.90252
   A21        1.93479  -0.00080  -0.02017   0.02886   0.01145   1.94624
   A22        1.94590  -0.00347  -0.00753  -0.02537  -0.03106   1.91484
   A23        2.01018  -0.00102  -0.01429  -0.02307  -0.03644   1.97373
   A24        1.90065   0.00185   0.03492  -0.01887   0.01417   1.91482
   A25        2.54252   0.00219  -0.02187   0.02272   0.00941   2.55193
   A26        2.81027   0.01030   0.08062   0.04583   0.11489   2.92516
   A27        1.91351  -0.00180  -0.06130   0.04364  -0.01681   1.89670
   A28        1.96366   0.00355   0.02835  -0.01360   0.00474   1.96840
   A29        1.91323   0.00155   0.03386   0.00106   0.03885   1.95208
   A30        1.78582   0.00107   0.04166   0.00701   0.05139   1.83721
   A31        1.91310  -0.00088   0.00840  -0.03151  -0.02291   1.89019
   A32        1.97022  -0.00368  -0.05479  -0.00521  -0.05612   1.91410
   A33        2.00709   0.00134   0.04291   0.02519   0.05972   2.06682
   A34        1.97221  -0.00099  -0.01859   0.00860  -0.01007   1.96214
   A35        1.91575  -0.00017  -0.01829   0.01768  -0.00073   1.91502
   A36        1.91988   0.00046  -0.02527   0.03071   0.00521   1.92509
   A37        1.86922   0.00165   0.04422  -0.02179   0.02244   1.89167
   A38        1.88994   0.00000   0.01750  -0.01908  -0.00175   1.88818
   A39        1.89472  -0.00095   0.00419  -0.01912  -0.01520   1.87951
   A40        2.15602  -0.00655  -0.02111  -0.03521  -0.05813   2.09789
   A41        1.96010   0.00155   0.07566  -0.00680   0.07867   2.03877
   A42        1.84826  -0.00031   0.00730   0.01744   0.01612   1.86438
   A43        1.95780   0.00148   0.00225  -0.00065   0.00190   1.95970
   A44        1.17858  -0.00477  -0.02409  -0.01434  -0.03108   1.14750
   A45        2.13465   0.00645   0.03256   0.03671   0.06881   2.20346
   A46        1.85919   0.00041  -0.03697  -0.00640  -0.04992   1.80927
   A47        1.88169  -0.00259  -0.01838   0.00467  -0.01839   1.86330
   A48        1.95539  -0.00051  -0.02907  -0.00895  -0.03395   1.92144
   A49        2.86666   0.01167   0.09726   0.07771   0.17650   3.04316
   A50        2.13388   0.00055   0.00877   0.01276   0.00295   2.13683
   A51        1.95135   0.00347   0.08927  -0.00259   0.06075   2.01210
   A52        2.17524  -0.00152  -0.02960  -0.00260  -0.04283   2.13241
   A53        2.12513  -0.00318  -0.01898  -0.00442  -0.02942   2.09571
   A54        1.89632   0.00085   0.06290  -0.02271   0.02742   1.92373
   A55        2.17939   0.00518   0.02446   0.01908   0.04548   2.22487
    D1        3.11926  -0.00236  -0.02771  -0.00865  -0.01876   3.10050
    D2       -0.02650  -0.00180  -0.03422   0.01056  -0.01155  -0.03805
    D3        0.38836  -0.00686  -0.14771  -0.02424  -0.17341   0.21495
    D4       -2.75740  -0.00630  -0.15422  -0.00503  -0.16620  -2.92360
    D5        2.54702  -0.00146   0.00109  -0.01964  -0.02069   2.52633
    D6       -0.81232   0.01015   0.23265   0.01553   0.26095  -0.55136
    D7       -0.09887  -0.00999  -0.19281  -0.04721  -0.23479  -0.33366
    D8        2.82498   0.00162   0.03875  -0.01204   0.04686   2.87184
    D9        0.02773   0.00088   0.01232   0.00744   0.01822   0.04595
   D10       -3.12253   0.00050   0.00719   0.00206   0.00582  -3.11671
   D11       -3.10988   0.00034   0.01853  -0.01082   0.01138  -3.09850
   D12        0.02304  -0.00004   0.01340  -0.01620  -0.00101   0.02203
   D13       -3.13993  -0.00141  -0.01742  -0.01331  -0.03381   3.10945
   D14        0.06322   0.00136   0.01992   0.01391   0.03077   0.09399
   D15        0.01070  -0.00100  -0.01188  -0.00781  -0.02045  -0.00975
   D16       -3.06933   0.00177   0.02546   0.01940   0.04413  -3.02520
   D17        3.05403  -0.00409  -0.05571  -0.00012  -0.05009   3.00394
   D18       -0.49375   0.00398   0.09473  -0.01449   0.08169  -0.41206
   D19       -0.01789  -0.00132  -0.01612   0.03004   0.01431  -0.00358
   D20        2.71751   0.00675   0.13432   0.01568   0.14609   2.86360
   D21        1.78183   0.00291   0.04920   0.02269   0.07360   1.85543
   D22       -0.30326   0.00158   0.01789   0.03248   0.05227  -0.25099
   D23       -2.38696   0.00257   0.04039   0.02608   0.06821  -2.31875
   D24       -0.47021  -0.00298  -0.04341  -0.05285  -0.09812  -0.56833
   D25       -2.55530  -0.00430  -0.07472  -0.04306  -0.11945  -2.67475
   D26        1.64419  -0.00332  -0.05222  -0.04947  -0.10351   1.54068
   D27       -2.05913  -0.00778  -0.06807  -0.04215  -0.10729  -2.16641
   D28       -1.31525  -0.00010  -0.04311  -0.03282  -0.08110  -1.39636
   D29        2.94545  -0.00121  -0.04138  -0.03201  -0.07315   2.87230
   D30        0.80738  -0.00126  -0.01169  -0.03217  -0.04305   0.76434
   D31        0.21301  -0.00152   0.02452   0.03020   0.05951   0.27252
   D32        0.95689   0.00616   0.04947   0.03953   0.08569   1.04258
   D33       -1.06559   0.00505   0.05120   0.04034   0.09364  -0.97195
   D34        3.07953   0.00500   0.08089   0.04018   0.12375  -3.07991
   D35       -0.83604   0.01303   0.23287   0.07742   0.30302  -0.53302
   D36        2.55180  -0.00077  -0.05523   0.03728  -0.01150   2.54030
   D37       -3.08845   0.00839   0.16312  -0.00080   0.14748  -2.94097
   D38        0.29939  -0.00541  -0.12499  -0.04094  -0.16704   0.13235
   D39       -1.13819  -0.00620  -0.04160  -0.04031  -0.08113  -1.21932
   D40        3.09386  -0.00410  -0.04009  -0.02999  -0.06811   3.02575
   D41        0.99806  -0.00506  -0.03744  -0.05203  -0.08902   0.90904
   D42        1.06988  -0.00095  -0.00722   0.00339  -0.00470   1.06518
   D43       -0.98125   0.00115  -0.00572   0.01371   0.00832  -0.97293
   D44       -3.07705   0.00018  -0.00307  -0.00833  -0.01259  -3.08964
   D45        2.60891   0.00552   0.07783   0.05741   0.13228   2.74119
   D46        0.63414   0.00329   0.04698   0.03021   0.07694   0.71108
   D47       -1.57347   0.00427   0.07176   0.04644   0.11732  -1.45615
   D48        0.41388   0.00609   0.08922   0.02851   0.11828   0.53215
   D49       -1.56090   0.00386   0.05837   0.00131   0.06294  -1.49796
   D50        2.51468   0.00484   0.08316   0.01755   0.10331   2.61799
   D51        1.25051   0.00518   0.10841  -0.00764   0.09164   1.34215
   D52       -1.41726  -0.00274  -0.07470   0.02023  -0.05603  -1.47329
   D53       -2.76497   0.00585   0.07767   0.01984   0.08620  -2.67877
   D54        0.85044  -0.00207  -0.10544   0.04772  -0.06147   0.78897
   D55        0.27674  -0.00289  -0.03674  -0.02738  -0.06439   0.21235
   D56       -1.37328   0.00338   0.05494   0.02187   0.07806  -1.29522
   D57        2.30031  -0.00327  -0.06951   0.01278  -0.05852   2.24179
   D58        0.65029   0.00300   0.02217   0.06204   0.08392   0.73422
   D59       -1.80591  -0.00448  -0.03958  -0.05302  -0.09164  -1.89756
   D60        2.82725   0.00178   0.05210  -0.00376   0.05080   2.87806
   D61       -1.13657   0.00408   0.05570   0.00296   0.05719  -1.07938
   D62        0.51581   0.00305   0.05684   0.02846   0.08083   0.59664
   D63        2.30721  -0.00203   0.00011  -0.00074  -0.00249   2.30471
   D64        0.40541   0.00277   0.01789   0.02583   0.04232   0.44773
   D65       -1.64657   0.00262   0.05310  -0.02333   0.02904  -1.61753
   D66        2.58205   0.00476   0.04323   0.01222   0.05365   2.63569
   D67        2.18088  -0.00477  -0.05729  -0.03418  -0.09588   2.08500
   D68       -1.01237  -0.00206   0.01150  -0.02851  -0.01642  -1.02880
   D69       -3.11109   0.00538   0.03868   0.01643   0.05571  -3.05538
   D70       -3.10231  -0.00390  -0.06152  -0.02626  -0.08982   3.09106
   D71        1.12722  -0.00074   0.00169  -0.02310  -0.02383   1.10339
   D72        0.89318  -0.01088  -0.22436  -0.01663  -0.24429   0.64890
   D73       -2.67028  -0.00497  -0.08318  -0.03882  -0.12237  -2.79265
   D74       -2.47229   0.00138   0.02445   0.02180   0.04332  -2.42897
   D75        0.24744   0.00730   0.16563  -0.00039   0.16523   0.41267
         Item               Value     Threshold  Converged?
 Maximum Force            0.055753     0.000450     NO 
 RMS     Force            0.008939     0.000300     NO 
 Maximum Displacement     0.501485     0.001800     NO 
 RMS     Displacement     0.101236     0.001200     NO 
 Predicted change in Energy=-7.755778D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.066413   -0.382295    0.254568
      2          6           0       -0.127570   -0.019481    1.560301
      3          6           0        1.053466    0.216946    2.417133
      4          6           0        2.357123    0.157953    2.022052
      5          1           0       -1.014480   -0.562995   -0.251330
      6          1           0       -1.083080    0.118918    2.064408
      7          1           0        0.799821    0.476859    3.444401
      8          1           0        3.125764    0.387074    2.761510
      9          7           0        1.467187   -1.867218   -1.220425
     10          7           0        4.013706    0.040039    0.021536
     11          6           0        4.715878   -1.188017    0.386833
     12          1           0        4.150780   -1.966282   -0.119836
     13          1           0        4.648318   -1.328353    1.468907
     14          6           0        4.160839    0.410139   -1.355250
     15          1           0        3.318598    1.056074   -1.637694
     16          1           0        4.106571   -0.438700   -2.025810
     17          6           0        0.465122   -2.934380   -1.248941
     18          1           0        0.059910   -3.154007   -0.254608
     19          1           0        0.912291   -3.850985   -1.650152
     20          1           0        5.758096   -1.154854    0.086437
     21          1           0        5.084877    0.957209   -1.530947
     22          1           0       -0.365332   -2.656999   -1.901783
     23          6           0        2.839023   -2.355460   -1.398439
     24          1           0        3.339351   -2.794173   -0.498869
     25          1           0        3.431664   -1.519492   -1.628983
     26          1           0        2.913405   -3.095580   -2.190485
     27          5           0        1.302170   -0.825986   -0.242383
     28          5           0        2.648685   -0.060400    0.522404
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.356581   0.000000
     3  C    2.507968   1.478142   0.000000
     4  C    3.047851   2.533455   1.363485   0.000000
     5  H    1.089686   2.089025   3.464881   4.129860   0.000000
     6  H    2.135496   1.089164   2.167684   3.440685   2.415027
     7  H    3.415193   2.157832   1.089574   2.133066   4.246341
     8  H    4.131184   3.491758   2.107595   1.090919   5.207826
     9  N    2.594712   3.699976   4.212687   3.925170   2.966280
    10  N    4.108533   4.418314   3.812243   2.600045   5.071563
    11  C    4.851494   5.118739   4.416933   3.170063   5.799561
    12  H    4.520388   4.991710   4.560268   3.509595   5.354102
    13  H    4.959670   4.952837   4.026169   2.786511   5.967601
    14  C    4.592290   5.203408   4.891213   3.837077   5.380479
    15  H    4.136165   4.822868   4.719806   3.889061   4.828970
    16  H    4.755744   5.564520   5.430567   4.449915   5.421198
    17  C    3.009353   4.091425   4.870021   4.882785   2.967813
    18  H    2.820922   3.626885   4.414598   4.629195   2.804936
    19  H    4.076472   5.105755   5.754198   5.625318   4.059560
    20  H    5.877927   6.172715   5.426557   4.127551   6.806774
    21  H    5.614101   6.138350   5.691010   4.550083   6.414873
    22  H    3.148568   4.358791   5.378251   5.543663   2.744129
    23  C    3.881672   4.797042   4.935998   4.271912   4.402076
    24  H    4.240761   4.894756   4.774429   4.004355   4.898497
    25  H    4.132497   5.008963   5.004208   4.159149   4.751948
    26  H    4.713758   5.725234   5.971795   5.351671   5.059900
    27  B    1.522118   2.438089   2.867505   2.684907   2.331547
    28  B    2.747201   2.964202   2.492316   1.543253   3.777571
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.361740   0.000000
     8  H    4.274602   2.425781   0.000000
     9  N    4.608549   5.263143   4.867085   0.000000
    10  N    5.491518   4.715493   2.901092   3.415385   0.000000
    11  C    6.176589   5.239851   3.263198   3.687626   1.461031
    12  H    6.042538   5.468240   3.858898   2.902202   2.015961
    13  H    5.941223   4.687462   2.632809   4.200294   2.090481
    14  C    6.267181   5.859825   4.244953   3.529914   1.433235
    15  H    5.827399   5.701527   4.453957   3.485322   2.066045
    16  H    6.631236   6.457248   4.956038   3.107355   2.104623
    17  C    4.764225   5.811716   5.847631   1.464166   4.801430
    18  H    4.170887   5.235774   5.570968   2.137535   5.090254
    19  H    5.791337   6.685608   6.505641   2.104258   5.249131
    20  H    7.234400   6.206682   4.057429   4.541723   2.115391
    21  H    7.188394   6.583809   4.752722   4.600162   2.097335
    22  H    4.894032   6.305580   6.572704   2.108585   5.490823
    23  C    5.787638   5.969379   4.990881   1.466971   3.022354
    24  H    5.883399   5.718238   4.560266   2.210178   2.959448
    25  H    6.058749   6.054027   4.796353   2.036419   2.344168
    26  H    6.664008   6.998678   6.057741   2.131064   3.991967
    27  B    3.450152   3.942352   3.717578   1.438041   2.858685
    28  B    4.041781   3.499287   2.332687   2.774524   1.457477
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.087081   0.000000
    13  H    1.093225   1.782863   0.000000
    14  C    2.428379   2.678381   3.351992   0.000000
    15  H    3.329722   3.482966   4.135772   1.098352   0.000000
    16  H    2.598765   2.442990   3.646645   1.083108   1.733749
    17  C    4.877957   3.974439   5.240720   4.985522   4.921095
    18  H    5.094566   4.261932   5.230392   5.543659   5.500613
    19  H    5.070303   4.047441   5.481796   5.366302   5.465317
    20  H    1.085153   1.812299   1.781272   2.660620   3.716447
    21  H    2.901041   3.377954   3.796511   1.088119   1.772262
    22  H    5.763191   4.903845   6.185753   5.494748   5.237174
    23  C    2.841251   1.872697   3.542622   3.065550   3.453375
    24  H    2.293258   1.219626   2.781037   3.416994   4.015191
    25  H    2.413006   1.730397   3.333722   2.080889   2.578061
    26  H    3.678352   2.663456   4.418615   3.813629   4.207848
    27  B    3.490040   3.070809   3.791779   3.307335   3.091120
    28  B    2.358641   2.510208   2.549922   2.456339   2.522166
                   16         17         18         19         20
    16  H    0.000000
    17  C    4.482421   0.000000
    18  H    5.185124   1.095961   0.000000
    19  H    4.689161   1.095945   1.777603   0.000000
    20  H    2.775248   5.741561   6.048326   5.810911   0.000000
    21  H    1.774974   6.046994   6.616754   6.367371   2.744078
    22  H    4.993411   1.092152   1.772296   1.766704   6.611039
    23  C    2.382066   2.448041   3.109581   2.451989   3.488166
    24  H    2.910057   2.973795   3.308153   2.886680   2.979980
    25  H    1.334572   3.308582   3.991149   3.432717   2.913402
    26  H    2.917152   2.628037   3.448690   2.206140   4.128324
    27  B    3.345933   2.481760   2.638757   3.359231   4.480129
    28  B    2.960057   4.020619   4.108029   4.701446   3.325107
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.550176   0.000000
    23  C    4.004397   3.257633   0.000000
    24  H    4.264377   3.963794   1.118939   0.000000
    25  H    2.979391   3.973100   1.050341   1.706017   0.000000
    26  H    4.644930   3.320515   1.086575   1.770265   1.751551
    27  B    4.375964   2.981070   2.457168   2.844231   2.634076
    28  B    3.344670   4.658681   2.998862   2.998923   2.714862
                   26         27         28
    26  H    0.000000
    27  B    3.397386   0.000000
    28  B    4.079481   1.727462   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.127395    0.356876    0.725683
      2          6           0       -2.746706   -0.737918    0.217559
      3          6           0       -2.044296   -1.885519   -0.394434
      4          6           0       -0.693254   -2.040004   -0.493990
      5          1           0       -2.767230    1.149459    1.112773
      6          1           0       -3.831779   -0.831159    0.231730
      7          1           0       -2.716554   -2.657864   -0.766889
      8          1           0       -0.316147   -2.958367   -0.946211
      9          7           0       -0.031598    1.774778    0.151466
     10          7           0        1.647433   -1.197345    0.261882
     11          6           0        2.209528   -0.894833   -1.052327
     12          1           0        1.954708    0.150860   -1.205095
     13          1           0        1.708277   -1.510159   -1.804166
     14          6           0        2.328885   -0.560198    1.349921
     15          1           0        1.641312   -0.491757    2.203699
     16          1           0        2.610166    0.461865    1.127682
     17          6           0       -0.863488    2.839144   -0.413217
     18          1           0       -1.630011    2.453409   -1.094966
     19          1           0       -0.234419    3.546733   -0.965200
     20          1           0        3.278248   -1.080856   -1.080412
     21          1           0        3.206795   -1.121996    1.662427
     22          1           0       -1.363983    3.392371    0.384429
     23          6           0        1.317929    1.728174   -0.421778
     24          1           0        1.426401    1.229405   -1.417512
     25          1           0        1.899813    1.132796    0.218654
     26          1           0        1.759645    2.716378   -0.516569
     27          5           0       -0.651355    0.497732    0.381719
     28          5           0        0.206693   -0.989228    0.189820
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0882465      0.9111353      0.5835992
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       681.8318786970 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988810.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 EnCoef did     4 forward-backward iterations
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.637630567     A.U. after   14 cycles
             Convg  =    0.4959D-08             -V/T =  2.0084
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.016607052   -0.011585583    0.014490028
      2        6           0.002781464    0.003170880    0.000786346
      3        6           0.001344863   -0.002301723    0.000416469
      4        6          -0.005851134   -0.002041101    0.006444576
      5        1          -0.000739278    0.002245810   -0.001896037
      6        1          -0.001443542    0.001655201   -0.001225555
      7        1           0.001617269    0.001281364    0.001523316
      8        1          -0.000403497    0.003025381    0.000028666
      9        7           0.008045249   -0.008748635    0.034438576
     10        7          -0.013033286    0.007646894    0.010843537
     11        6           0.006223576    0.012796729    0.014671085
     12        1           0.041433391    0.003161714    0.023032282
     13        1           0.003158893   -0.001443556    0.001437568
     14        6          -0.006016306    0.018760882   -0.005793602
     15        1           0.004438990    0.001821253   -0.000628875
     16        1           0.013239147    0.005747400   -0.013771607
     17        6          -0.005487496   -0.003879796   -0.007338658
     18        1           0.000126911   -0.001219842   -0.001449721
     19        1          -0.002455246    0.000787227    0.000349669
     20        1           0.007525738   -0.000966425   -0.001323244
     21        1           0.006045516    0.001890107   -0.001594598
     22        1          -0.003323766   -0.000351599   -0.000909144
     23        6          -0.022362185   -0.028042748   -0.001580503
     24        1          -0.033094468   -0.016072721   -0.018836894
     25        1           0.004669392    0.000468582   -0.011908187
     26        1          -0.002263531   -0.002341590   -0.007274182
     27        5           0.010020771    0.024209695   -0.033499952
     28        5           0.002409617   -0.009673800    0.000568643
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.041433391 RMS     0.011608173

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.032381162 RMS     0.006173099
 Search for a local minimum.
 Step number   6 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    6
 DE= -7.13D-02 DEPred=-7.76D-02 R= 9.20D-01
 SS=  1.41D+00  RLast= 1.20D+00 DXNew= 1.4270D+00 3.5964D+00
 Trust test= 9.20D-01 RLast= 1.20D+00 DXMaxT set to 1.43D+00
 ITU=  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00239   0.00479   0.00684   0.00766   0.00876
     Eigenvalues ---    0.00946   0.01362   0.01628   0.01774   0.01886
     Eigenvalues ---    0.01903   0.02031   0.02138   0.02463   0.02693
     Eigenvalues ---    0.03099   0.03760   0.04458   0.04647   0.05192
     Eigenvalues ---    0.06813   0.07040   0.07132   0.07440   0.07719
     Eigenvalues ---    0.08463   0.08971   0.09526   0.10704   0.10898
     Eigenvalues ---    0.11664   0.11934   0.12871   0.14076   0.15195
     Eigenvalues ---    0.15354   0.15786   0.15982   0.15998   0.16000
     Eigenvalues ---    0.16018   0.16118   0.16913   0.17693   0.19011
     Eigenvalues ---    0.19207   0.21741   0.21887   0.22190   0.22654
     Eigenvalues ---    0.23802   0.25960   0.28971   0.29379   0.30451
     Eigenvalues ---    0.31855   0.31855   0.31870   0.32031   0.33937
     Eigenvalues ---    0.34636   0.35003   0.35006   0.35039   0.35463
     Eigenvalues ---    0.35523   0.35527   0.36704   0.37228   0.37231
     Eigenvalues ---    0.37233   0.37862   0.38924   0.39554   0.43553
     Eigenvalues ---    0.44879   0.53497   0.64698
 RFO step:  Lambda=-2.82045644D-02 EMin= 2.39025451D-03
 Quartic linear search produced a step of  0.10554.
 Iteration  1 RMS(Cart)=  0.05154712 RMS(Int)=  0.00842370
 Iteration  2 RMS(Cart)=  0.00194571 RMS(Int)=  0.00153243
 Iteration  3 RMS(Cart)=  0.00057190 RMS(Int)=  0.00134267
 Iteration  4 RMS(Cart)=  0.00001530 RMS(Int)=  0.00134242
 Iteration  5 RMS(Cart)=  0.00000010 RMS(Int)=  0.00134242
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56357   0.00185  -0.00225   0.00923   0.00664   2.57021
    R2        2.05921   0.00115  -0.00017   0.00303   0.00286   2.06207
    R3        2.87639   0.01659  -0.00930   0.05223   0.04344   2.91983
    R4        2.79328   0.00104  -0.00258   0.00731   0.00409   2.79737
    R5        2.05822   0.00091  -0.00098   0.00144   0.00046   2.05868
    R6        2.57661  -0.00224   0.00083  -0.00246  -0.00193   2.57468
    R7        2.05900   0.00136  -0.00057   0.00227   0.00170   2.06069
    R8        2.06154   0.00037   0.00029   0.00148   0.00177   2.06331
    R9        2.91632   0.00756  -0.00939   0.02762   0.01876   2.93508
   R10        2.76687   0.01121  -0.00900   0.01878   0.00978   2.77665
   R11        2.77217   0.00626  -0.00799   0.00962   0.00163   2.77380
   R12        2.71750   0.00302  -0.01177   0.02454   0.01342   2.73093
   R13        2.76095   0.01717  -0.00967   0.03346   0.02297   2.78392
   R14        2.70842   0.02119  -0.01458   0.04183   0.02644   2.73486
   R15        2.75423   0.00631  -0.01494   0.03691   0.02168   2.77591
   R16        2.05429   0.02007  -0.04377   0.07032   0.02532   2.07961
   R17        2.06590   0.00141   0.00032   0.00195   0.00227   2.06817
   R18        2.05064   0.00756  -0.00314   0.01346   0.01032   2.06096
   R19        3.53888   0.02399   0.03287   0.12982   0.16079   3.69967
   R20        2.30476   0.03238   0.02485   0.13757   0.16370   2.46846
   R21        2.07558  -0.00218   0.00147  -0.00120   0.00027   2.07585
   R22        2.04678   0.01708  -0.01532   0.04481   0.03025   2.07703
   R23        2.05625   0.00634  -0.00181   0.01134   0.00954   2.06578
   R24        2.52197   0.02247   0.02901   0.12041   0.15057   2.67255
   R25        2.07107  -0.00112   0.00056  -0.00019   0.00037   2.07143
   R26        2.07104  -0.00179   0.00085  -0.00038   0.00047   2.07151
   R27        2.06387   0.00298  -0.00089   0.00572   0.00484   2.06871
   R28        2.11449  -0.00348   0.00025  -0.00751  -0.00681   2.10768
   R29        1.98486   0.02834  -0.01845   0.07165   0.05432   2.03918
   R30        2.05333   0.00674  -0.00307   0.01173   0.00867   2.06200
   R31        3.26443   0.00581  -0.00545   0.02350   0.01877   3.28320
    A1        2.03979   0.00037   0.00430   0.00698   0.00895   2.04873
    A2        2.01833   0.00006   0.01101   0.02333   0.03193   2.05026
    A3        2.19243   0.00039  -0.00848  -0.00672  -0.01854   2.17389
    A4        2.17086   0.00131  -0.00466   0.00199  -0.00402   2.16684
    A5        2.11650  -0.00203   0.00380  -0.00103   0.00344   2.11995
    A6        1.99581   0.00072   0.00086  -0.00095   0.00058   1.99639
    A7        2.20069   0.00065  -0.00072  -0.00049  -0.00264   2.19804
    A8        1.98087   0.00174  -0.00167   0.00463   0.00365   1.98451
    A9        2.10144  -0.00240   0.00237  -0.00433  -0.00127   2.10017
   A10        2.05802  -0.00243   0.00213  -0.00718  -0.00523   2.05278
   A11        2.05820   0.00340   0.00495   0.01975   0.02440   2.08260
   A12        2.15950  -0.00124  -0.00767  -0.01668  -0.02462   2.13488
   A13        1.97694   0.00003   0.00207   0.01145   0.01042   1.98736
   A14        2.05155   0.00130   0.00593   0.02248   0.02500   2.07655
   A15        2.01620   0.00269   0.00630   0.02959   0.03427   2.05047
   A16        1.99094   0.00061  -0.00503  -0.01050  -0.01614   1.97480
   A17        1.88206  -0.00132  -0.00250  -0.00016  -0.00255   1.87952
   A18        2.03092   0.00235   0.01045   0.01825   0.02869   2.05961
   A19        1.80842  -0.00489   0.00525  -0.00990  -0.00600   1.80242
   A20        1.90252   0.00303  -0.00064   0.00840   0.00818   1.91070
   A21        1.94624   0.00191   0.00121   0.00599   0.00760   1.95383
   A22        1.91484  -0.00082  -0.00328   0.00227  -0.00083   1.91401
   A23        1.97373   0.00281  -0.00385  -0.00188  -0.00526   1.96848
   A24        1.91482  -0.00205   0.00150  -0.00449  -0.00329   1.91153
   A25        2.55193   0.00528   0.00099   0.01342   0.01464   2.56657
   A26        2.92516   0.00095   0.01213   0.01020   0.01935   2.94451
   A27        1.89670   0.00301  -0.00177   0.01136   0.00984   1.90654
   A28        1.96840   0.00029   0.00050   0.00668   0.00431   1.97270
   A29        1.95208  -0.00117   0.00410  -0.00964  -0.00469   1.94739
   A30        1.83721  -0.00092   0.00542   0.01211   0.01816   1.85537
   A31        1.89019  -0.00148  -0.00242  -0.00446  -0.00692   1.88328
   A32        1.91410   0.00026  -0.00592  -0.01475  -0.01976   1.89435
   A33        2.06682  -0.00368   0.00630   0.00286   0.00751   2.07432
   A34        1.96214   0.00108  -0.00106   0.00063  -0.00043   1.96171
   A35        1.91502   0.00199  -0.00008   0.00570   0.00562   1.92064
   A36        1.92509   0.00165   0.00055   0.00185   0.00239   1.92749
   A37        1.89167  -0.00172   0.00237  -0.00077   0.00159   1.89326
   A38        1.88818  -0.00158  -0.00019  -0.00360  -0.00379   1.88440
   A39        1.87951  -0.00165  -0.00160  -0.00420  -0.00580   1.87371
   A40        2.09789  -0.00671  -0.00613  -0.03176  -0.03760   2.06029
   A41        2.03877  -0.00547   0.00830  -0.00868   0.00171   2.04049
   A42        1.86438  -0.00158   0.00170   0.00253   0.00211   1.86649
   A43        1.95970   0.00183   0.00020   0.00068   0.00078   1.96048
   A44        1.14750  -0.00007  -0.00328  -0.00412  -0.00540   1.14210
   A45        2.20346   0.00526   0.00726   0.03350   0.04031   2.24376
   A46        1.80927   0.00533  -0.00527   0.00460  -0.00135   1.80792
   A47        1.86330   0.00096  -0.00194   0.00910   0.00660   1.86991
   A48        1.92144  -0.00075  -0.00358  -0.00869  -0.01134   1.91010
   A49        3.04316   0.00560   0.01863   0.05976   0.07768   3.12085
   A50        2.13683  -0.00322   0.00031  -0.01579  -0.02012   2.11671
   A51        2.01210  -0.00189   0.00641   0.00667   0.00658   2.01869
   A52        2.13241   0.00472  -0.00452   0.00187  -0.00645   2.12596
   A53        2.09571  -0.00095  -0.00311  -0.00701  -0.01169   2.08402
   A54        1.92373  -0.00158   0.00289   0.00285   0.00457   1.92831
   A55        2.22487   0.00309   0.00480   0.01560   0.02056   2.24544
    D1        3.10050   0.00007  -0.00198   0.00899   0.01056   3.11106
    D2       -0.03805   0.00006  -0.00122   0.00866   0.00973  -0.02832
    D3        0.21495  -0.00313  -0.01830  -0.08040  -0.09882   0.11613
    D4       -2.92360  -0.00314  -0.01754  -0.08073  -0.09965  -3.02325
    D5        2.52633  -0.00200  -0.00218  -0.01339  -0.01340   2.51292
    D6       -0.55136   0.00453   0.02754   0.11217   0.14180  -0.40956
    D7       -0.33366  -0.00552  -0.02478  -0.11459  -0.13680  -0.47045
    D8        2.87184   0.00101   0.00495   0.01097   0.01840   2.89025
    D9        0.04595   0.00065   0.00192   0.01398   0.01521   0.06116
   D10       -3.11671  -0.00032   0.00061   0.00374   0.00364  -3.11306
   D11       -3.09850   0.00065   0.00120   0.01429   0.01599  -3.08250
   D12        0.02203  -0.00032  -0.00011   0.00405   0.00443   0.02646
   D13        3.10945  -0.00170  -0.00357  -0.01899  -0.02234   3.08711
   D14        0.09399   0.00060   0.00325   0.01674   0.01951   0.11350
   D15       -0.00975  -0.00072  -0.00216  -0.00820  -0.01012  -0.01987
   D16       -3.02520   0.00158   0.00466   0.02752   0.03173  -2.99347
   D17        3.00394  -0.00242  -0.00529  -0.02473  -0.02739   2.97655
   D18       -0.41206   0.00002   0.00862   0.01741   0.02712  -0.38494
   D19       -0.00358   0.00009   0.00151   0.01228   0.01476   0.01118
   D20        2.86360   0.00253   0.01542   0.05442   0.06928   2.93288
   D21        1.85543   0.00248   0.00777   0.03408   0.04233   1.89776
   D22       -0.25099   0.00256   0.00552   0.03069   0.03668  -0.21430
   D23       -2.31875   0.00236   0.00720   0.03121   0.03888  -2.27986
   D24       -0.56833  -0.00372  -0.01036  -0.05860  -0.06943  -0.63776
   D25       -2.67475  -0.00364  -0.01261  -0.06200  -0.07508  -2.74983
   D26        1.54068  -0.00384  -0.01092  -0.06148  -0.07288   1.46780
   D27       -2.16641  -0.00418  -0.01132  -0.03999  -0.05066  -2.21707
   D28       -1.39636  -0.00001  -0.00856  -0.03003  -0.03982  -1.43618
   D29        2.87230  -0.00247  -0.00772  -0.03261  -0.04059   2.83171
   D30        0.76434  -0.00160  -0.00454  -0.02395  -0.02845   0.73589
   D31        0.27252   0.00132   0.00628   0.04786   0.05553   0.32806
   D32        1.04258   0.00549   0.00904   0.05782   0.06637   1.10895
   D33       -0.97195   0.00303   0.00988   0.05524   0.06560  -0.90635
   D34       -3.07991   0.00390   0.01306   0.06390   0.07774  -3.00217
   D35       -0.53302   0.00875   0.03198   0.13470   0.16513  -0.36788
   D36        2.54030   0.00150  -0.00121   0.00067   0.00077   2.54108
   D37       -2.94097   0.00349   0.01556   0.04731   0.05909  -2.88188
   D38        0.13235  -0.00375  -0.01763  -0.08672  -0.10527   0.02708
   D39       -1.21932  -0.00467  -0.00856  -0.02060  -0.02913  -1.24845
   D40        3.02575  -0.00260  -0.00719  -0.02192  -0.02873   2.99702
   D41        0.90904  -0.00329  -0.00940  -0.02578  -0.03512   0.87392
   D42        1.06518  -0.00211  -0.00050  -0.00439  -0.00542   1.05976
   D43       -0.97293  -0.00004   0.00088  -0.00570  -0.00502  -0.97795
   D44       -3.08964  -0.00074  -0.00133  -0.00956  -0.01141  -3.10105
   D45        2.74119   0.00359   0.01396   0.05031   0.06358   2.80477
   D46        0.71108   0.00264   0.00812   0.02426   0.03200   0.74308
   D47       -1.45615   0.00299   0.01238   0.04625   0.05849  -1.39766
   D48        0.53215   0.00275   0.01248   0.04364   0.05624   0.58840
   D49       -1.49796   0.00181   0.00664   0.01759   0.02467  -1.47329
   D50        2.61799   0.00215   0.01090   0.03959   0.05115   2.66915
   D51        1.34215   0.00116   0.00967   0.02185   0.02936   1.37151
   D52       -1.47329  -0.00077  -0.00591  -0.02509  -0.03206  -1.50535
   D53       -2.67877   0.00276   0.00910   0.02222   0.02844  -2.65033
   D54        0.78897   0.00083  -0.00649  -0.02473  -0.03297   0.75600
   D55        0.21235  -0.00183  -0.00680  -0.03288  -0.03978   0.17257
   D56       -1.29522   0.00198   0.00824   0.04756   0.05585  -1.23938
   D57        2.24179  -0.00124  -0.00618  -0.02733  -0.03385   2.20794
   D58        0.73422   0.00257   0.00886   0.05311   0.06178   0.79600
   D59       -1.89756  -0.00252  -0.00967  -0.03277  -0.04235  -1.93990
   D60        2.87806   0.00129   0.00536   0.04766   0.05328   2.93134
   D61       -1.07938   0.00310   0.00604   0.02745   0.03326  -1.04612
   D62        0.59664   0.00376   0.00853   0.04077   0.04787   0.64451
   D63        2.30471   0.00088  -0.00026   0.01493   0.01445   2.31916
   D64        0.44773   0.00252   0.00447   0.02918   0.03335   0.48107
   D65       -1.61753  -0.00070   0.00306   0.00429   0.00729  -1.61024
   D66        2.63569   0.00140   0.00566   0.01012   0.01539   2.65109
   D67        2.08500  -0.00480  -0.01012  -0.04391  -0.05474   2.03026
   D68       -1.02880  -0.00391  -0.00173  -0.01830  -0.01949  -1.04829
   D69       -3.05538   0.00294   0.00588   0.01810   0.02349  -3.03189
   D70        3.09106   0.00038  -0.00948  -0.01195  -0.02180   3.06926
   D71        1.10339  -0.00311  -0.00252  -0.02101  -0.02386   1.07953
   D72        0.64890  -0.00447  -0.02578  -0.09054  -0.11635   0.53255
   D73       -2.79265  -0.00270  -0.01292  -0.04919  -0.06219  -2.85484
   D74       -2.42897   0.00236   0.00457   0.03538   0.04030  -2.38867
   D75        0.41267   0.00414   0.01744   0.07673   0.09446   0.50713
         Item               Value     Threshold  Converged?
 Maximum Force            0.032381     0.000450     NO 
 RMS     Force            0.006173     0.000300     NO 
 Maximum Displacement     0.199409     0.001800     NO 
 RMS     Displacement     0.053420     0.001200     NO 
 Predicted change in Energy=-1.959463D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.102836   -0.455974    0.305945
      2          6           0       -0.155703   -0.030298    1.596630
      3          6           0        1.036109    0.241669    2.431447
      4          6           0        2.333145    0.173437    2.019935
      5          1           0       -1.051143   -0.650539   -0.197615
      6          1           0       -1.106332    0.136704    2.101824
      7          1           0        0.797018    0.548231    3.450261
      8          1           0        3.107156    0.453129    2.737452
      9          7           0        1.450305   -1.908963   -1.201047
     10          7           0        4.023650    0.062060    0.034898
     11          6           0        4.748194   -1.165474    0.407015
     12          1           0        4.191604   -1.956369   -0.118107
     13          1           0        4.674637   -1.319060    1.488114
     14          6           0        4.226924    0.446345   -1.345490
     15          1           0        3.424121    1.130295   -1.652754
     16          1           0        4.188855   -0.405504   -2.039005
     17          6           0        0.425208   -2.960289   -1.254467
     18          1           0        0.012042   -3.191408   -0.265814
     19          1           0        0.850192   -3.878334   -1.676635
     20          1           0        5.798277   -1.123212    0.115509
     21          1           0        5.180062    0.963789   -1.482565
     22          1           0       -0.402016   -2.654972   -1.903218
     23          6           0        2.814280   -2.396816   -1.437916
     24          1           0        3.347836   -2.846405   -0.567765
     25          1           0        3.416696   -1.537192   -1.688064
     26          1           0        2.859712   -3.121553   -2.252364
     27          5           0        1.285073   -0.816700   -0.269328
     28          5           0        2.642703   -0.071042    0.517680
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.360097   0.000000
     3  C    2.510310   1.480305   0.000000
     4  C    3.044327   2.532798   1.362461   0.000000
     5  H    1.091199   2.099007   3.473417   4.129150   0.000000
     6  H    2.140900   1.089406   2.170190   3.440648   2.431095
     7  H    3.421240   2.162942   1.090471   2.132133   4.261426
     8  H    4.128286   3.490190   2.104183   1.091856   5.208086
     9  N    2.606616   3.733048   4.241673   3.935800   2.974516
    10  N    4.167699   4.462570   3.834202   2.609710   5.129852
    11  C    4.903682   5.172235   4.456225   3.197914   5.853464
    12  H    4.568722   5.054618   4.613973   3.544174   5.403509
    13  H    4.996667   5.000487   4.069967   2.827183   6.006093
    14  C    4.721042   5.300064   4.948580   3.871300   5.511693
    15  H    4.334994   4.971983   4.813829   3.948981   5.031578
    16  H    4.890803   5.677483   5.508501   4.500425   5.559527
    17  C    2.997551   4.129294   4.920538   4.917538   2.937940
    18  H    2.796910   3.672799   4.484411   4.683412   2.755182
    19  H    4.068345   5.151065   5.821110   5.681604   4.027559
    20  H    5.941768   6.232020   5.468520   4.161163   6.872847
    21  H    5.755303   6.240196   5.745720   4.582260   6.563922
    22  H    3.131374   4.381612   5.408147   5.556270   2.710756
    23  C    3.913756   4.861037   5.009537   4.335254   4.419200
    24  H    4.287735   4.988974   4.886262   4.104295   4.930502
    25  H    4.187149   5.081534   5.079558   4.224878   4.792617
    26  H    4.735710   5.784751   6.047716   5.420957   5.061886
    27  B    1.545106   2.485169   2.911410   2.705467   2.343215
    28  B    2.780465   2.999478   2.518220   1.553180   3.806831
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.368623   0.000000
     8  H    4.272894   2.419479   0.000000
     9  N    4.650818   5.300873   4.882255   0.000000
    10  N    5.531227   4.723582   2.880399   3.469092   0.000000
    11  C    6.232457   5.273511   3.277777   3.743623   1.473185
    12  H    6.113688   5.525350   3.890493   2.947835   2.031176
    13  H    5.992953   4.729982   2.675537   4.239798   2.107869
    14  C    6.357946   5.896937   4.233715   3.643893   1.447227
    15  H    5.967335   5.768989   4.453418   3.651996   2.085361
    16  H    6.743846   6.522746   4.972109   3.234536   2.132365
    17  C    4.816812   5.880682   5.897431   1.469341   4.872971
    18  H    4.234714   5.330131   5.646414   2.141944   5.173827
    19  H    5.850237   6.773652   6.583284   2.112993   5.341057
    20  H    7.294276   6.239142   4.074503   4.610379   2.135572
    21  H    7.283589   6.611849   4.729299   4.716254   2.110236
    22  H    4.932533   6.352789   6.596241   2.116758   5.543021
    23  C    5.858301   6.052844   5.063760   1.467834   3.110921
    24  H    5.988761   5.845919   4.676464   2.209178   3.046161
    25  H    6.133757   6.133033   4.862344   2.059635   2.427879
    26  H    6.730877   7.088156   6.143114   2.135901   4.089219
    27  B    3.500023   3.992064   3.738072   1.445144   2.892158
    28  B    4.075283   3.519955   2.327630   2.784563   1.468949
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.100482   0.000000
    13  H    1.094428   1.794277   0.000000
    14  C    2.437408   2.698287   3.368444   0.000000
    15  H    3.356542   3.531525   4.174707   1.098495   0.000000
    16  H    2.621723   2.468813   3.675749   1.099118   1.758604
    17  C    4.966900   4.060162   5.317239   5.105535   5.087729
    18  H    5.195021   4.360720   5.321817   5.671347   5.678292
    19  H    5.186099   4.157883   5.584970   5.496801   5.631344
    20  H    1.090613   1.824863   1.784648   2.658417   3.720439
    21  H    2.879373   3.371367   3.780448   1.093165   1.772010
    22  H    5.837846   4.977551   6.249656   5.599671   5.387977
    23  C    2.942787   1.957782   3.630996   3.176109   3.585885
    24  H    2.395147   1.306255   2.884410   3.495691   4.122761
    25  H    2.510063   1.800266   3.423171   2.169849   2.667731
    26  H    3.803275   2.772479   4.531457   3.927033   4.330854
    27  B    3.545743   3.125642   3.850988   3.377558   3.206272
    28  B    2.375525   2.521464   2.574499   2.499770   2.600886
                   16         17         18         19         20
    16  H    0.000000
    17  C    4.616001   0.000000
    18  H    5.324588   1.096156   0.000000
    19  H    4.830997   1.096195   1.778983   0.000000
    20  H    2.783393   5.841367   6.156571   5.940204   0.000000
    21  H    1.779629   6.169203   6.742001   6.498584   2.700297
    22  H    5.114161   1.094713   1.772090   1.765214   6.698148
    23  C    2.493208   2.461468   3.139704   2.471745   3.597143
    24  H    2.971507   3.004378   3.367154   2.921078   3.072608
    25  H    1.414251   3.340990   4.043624   3.473906   3.015988
    26  H    3.031347   2.636023   3.472821   2.223141   4.270287
    27  B    3.425316   2.510945   2.694412   3.397534   4.539941
    28  B    3.006508   4.050375   4.155830   4.745902   3.350590
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.665732   0.000000
    23  C    4.110059   3.260018   0.000000
    24  H    4.325678   3.985157   1.115336   0.000000
    25  H    3.067017   3.984757   1.079089   1.724485   0.000000
    26  H    4.760949   3.313378   1.091161   1.775343   1.771684
    27  B    4.451183   2.982467   2.490149   2.909254   2.660026
    28  B    3.392647   4.669877   3.043521   3.062359   2.759342
                   26         27         28
    26  H    0.000000
    27  B    3.424072   0.000000
    28  B    4.126240   1.737396   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.180458    0.269442    0.673183
      2          6           0       -2.738238   -0.882631    0.213320
      3          6           0       -1.968564   -2.000192   -0.378255
      4          6           0       -0.612035   -2.068461   -0.485344
      5          1           0       -2.855502    1.033736    1.061623
      6          1           0       -3.813961   -1.049677    0.254796
      7          1           0       -2.590109   -2.829903   -0.716469
      8          1           0       -0.182423   -2.982740   -0.899685
      9          7           0       -0.131169    1.788112    0.136059
     10          7           0        1.716425   -1.145908    0.247976
     11          6           0        2.270122   -0.815356   -1.076573
     12          1           0        1.978896    0.236591   -1.216769
     13          1           0        1.788181   -1.435627   -1.838654
     14          6           0        2.428087   -0.511197    1.336619
     15          1           0        1.790230   -0.504667    2.230927
     16          1           0        2.681474    0.538295    1.130654
     17          6           0       -1.030396    2.830081   -0.378386
     18          1           0       -1.787863    2.428217   -1.061252
     19          1           0       -0.453357    3.594957   -0.910957
     20          1           0        3.349931   -0.963463   -1.115491
     21          1           0        3.347416   -1.048705    1.583460
     22          1           0       -1.549700    3.328247    0.446569
     23          6           0        1.229664    1.855426   -0.409963
     24          1           0        1.396110    1.389620   -1.409610
     25          1           0        1.861110    1.277656    0.247221
     26          1           0        1.603722    2.878944   -0.465865
     27          5           0       -0.669830    0.478603    0.424974
     28          5           0        0.259822   -0.968518    0.179755
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0642411      0.8910281      0.5665057
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       674.9834249124 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988810.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.661173048     A.U. after   13 cycles
             Convg  =    0.6183D-08             -V/T =  2.0093
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.006890857   -0.004422808    0.009931761
      2        6           0.005784041    0.000205656   -0.002433926
      3        6          -0.001564762   -0.001602348   -0.002767656
      4        6          -0.002073420   -0.002194181    0.002317664
      5        1          -0.000230596    0.001806143   -0.000327637
      6        1          -0.001357273   -0.000185329   -0.001474608
      7        1           0.001692898    0.000813149    0.000798598
      8        1          -0.000618294    0.001467975   -0.000016274
      9        7           0.005222883   -0.002875650    0.032134193
     10        7          -0.011628809    0.002760084    0.006276248
     11        6          -0.002885076    0.008504050    0.006055494
     12        1           0.038718715    0.004789353    0.022412815
     13        1           0.002177433   -0.000699781    0.000305287
     14        6          -0.005290416    0.008805318   -0.003293842
     15        1           0.003575816   -0.000188852    0.000328745
     16        1           0.009433839    0.008700758   -0.005489763
     17        6          -0.003725128   -0.001297985   -0.006410882
     18        1           0.000882918   -0.000682109   -0.001374265
     19        1          -0.001452104    0.001363921    0.000806542
     20        1           0.003205829   -0.000105655   -0.000936465
     21        1           0.003283309    0.000125383    0.000258585
     22        1          -0.001670994   -0.000020597   -0.000054150
     23        6          -0.007789402   -0.007201453   -0.006580899
     24        1          -0.027166975   -0.012132776   -0.013949739
     25        1          -0.004637995   -0.010271957   -0.007592908
     26        1          -0.002765309   -0.000461214   -0.004107099
     27        5           0.005112295    0.008137929   -0.021496787
     28        5           0.002657433   -0.003137024   -0.003319029
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.038718715 RMS     0.008511018

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.024930605 RMS     0.003623073
 Search for a local minimum.
 Step number   7 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    6    7
 DE= -2.35D-02 DEPred=-1.96D-02 R= 1.20D+00
 SS=  1.41D+00  RLast= 5.76D-01 DXNew= 2.4000D+00 1.7277D+00
 Trust test= 1.20D+00 RLast= 5.76D-01 DXMaxT set to 1.73D+00
 ITU=  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00231   0.00442   0.00690   0.00765   0.00830
     Eigenvalues ---    0.00960   0.01296   0.01651   0.01771   0.01827
     Eigenvalues ---    0.01909   0.01926   0.02050   0.02444   0.02649
     Eigenvalues ---    0.03091   0.03741   0.04137   0.04536   0.05157
     Eigenvalues ---    0.06105   0.06959   0.07096   0.07403   0.07679
     Eigenvalues ---    0.08408   0.08811   0.09262   0.10517   0.10735
     Eigenvalues ---    0.11681   0.11769   0.12793   0.14101   0.15285
     Eigenvalues ---    0.15490   0.15758   0.15965   0.15997   0.16000
     Eigenvalues ---    0.16004   0.16046   0.16373   0.18023   0.18823
     Eigenvalues ---    0.19883   0.21226   0.21962   0.22223   0.22974
     Eigenvalues ---    0.23546   0.25513   0.29125   0.29658   0.30651
     Eigenvalues ---    0.31854   0.31855   0.31869   0.32144   0.33926
     Eigenvalues ---    0.34432   0.34880   0.35007   0.35012   0.35360
     Eigenvalues ---    0.35523   0.35552   0.36205   0.37226   0.37229
     Eigenvalues ---    0.37232   0.37721   0.38446   0.40045   0.41178
     Eigenvalues ---    0.45131   0.53182   0.65122
 RFO step:  Lambda=-1.80299637D-02 EMin= 2.30901236D-03
 Quartic linear search produced a step of  1.78139.
 Iteration  1 RMS(Cart)=  0.00889971 RMS(Int)=  0.09907286
 New curvilinear step failed, DQL= 6.94D+00 SP=-2.39D-02.
 Iteration  1 RMS(Cart)=  0.00885930 RMS(Int)=  0.09611347
 New curvilinear step failed, DQL= 6.94D+00 SP=-1.74D-02.
 Iteration  1 RMS(Cart)=  0.00879504 RMS(Int)=  0.09322656
 New curvilinear step failed, DQL= 6.94D+00 SP=-7.44D-03.
 Iteration  1 RMS(Cart)=  0.00871812 RMS(Int)=  0.09047562
 New curvilinear step failed, DQL= 6.94D+00 SP=-4.96D-04.
 Iteration  1 RMS(Cart)=  0.00865210 RMS(Int)=  0.08781589
 Iteration  2 RMS(Cart)=  0.00005052 RMS(Int)=  0.08776818
 Iteration  3 RMS(Cart)=  0.00005020 RMS(Int)=  0.08772077
 Iteration  4 RMS(Cart)=  0.00004988 RMS(Int)=  0.08767366
 Iteration  5 RMS(Cart)=  0.00004956 RMS(Int)=  0.08762685
 Iteration  6 RMS(Cart)=  0.00004924 RMS(Int)=  0.08758033
 Iteration  7 RMS(Cart)=  0.00004893 RMS(Int)=  0.08753410
 Iteration  8 RMS(Cart)=  0.00004861 RMS(Int)=  0.08748816
 Iteration  9 RMS(Cart)=  0.00004831 RMS(Int)=  0.08744251
 Iteration 10 RMS(Cart)=  0.00004800 RMS(Int)=  0.08739714
 Iteration 11 RMS(Cart)=  0.00004770 RMS(Int)=  0.08735205
 Iteration 12 RMS(Cart)=  0.00004739 RMS(Int)=  0.08730723
 Iteration 13 RMS(Cart)=  0.00004710 RMS(Int)=  0.08726270
 Iteration 14 RMS(Cart)=  0.00004680 RMS(Int)=  0.08721844
 Iteration 15 RMS(Cart)=  0.00004651 RMS(Int)=  0.08717445
 Iteration 16 RMS(Cart)=  0.00004622 RMS(Int)=  0.08713074
 Iteration 17 RMS(Cart)=  0.00004593 RMS(Int)=  0.08708729
 Iteration 18 RMS(Cart)=  0.00004564 RMS(Int)=  0.08704410
 Iteration 19 RMS(Cart)=  0.00004536 RMS(Int)=  0.08700119
 Iteration 20 RMS(Cart)=  0.00004507 RMS(Int)=  0.08695853
 Iteration 21 RMS(Cart)=  0.00004479 RMS(Int)=  0.08691613
 Iteration 22 RMS(Cart)=  0.00004452 RMS(Int)=  0.08687399
 Iteration 23 RMS(Cart)=  0.00004424 RMS(Int)=  0.08683211
 Iteration 24 RMS(Cart)=  0.00004397 RMS(Int)=  0.08679048
 Iteration 25 RMS(Cart)=  0.00004370 RMS(Int)=  0.08674910
 Iteration 26 RMS(Cart)=  0.00004343 RMS(Int)=  0.08670798
 Iteration 27 RMS(Cart)=  0.00004316 RMS(Int)=  0.08666710
 Iteration 28 RMS(Cart)=  0.00004289 RMS(Int)=  0.08662647
 Iteration 29 RMS(Cart)=  0.00004263 RMS(Int)=  0.08658609
 Iteration 30 RMS(Cart)=  0.00004237 RMS(Int)=  0.08654595
 Iteration 31 RMS(Cart)=  0.00004211 RMS(Int)=  0.08650605
 Iteration 32 RMS(Cart)=  0.00004185 RMS(Int)=  0.08646640
 Iteration 33 RMS(Cart)=  0.00004159 RMS(Int)=  0.08642698
 Iteration 34 RMS(Cart)=  0.00004133 RMS(Int)=  0.08638781
 Iteration 35 RMS(Cart)=  0.00004108 RMS(Int)=  0.08634887
 Iteration 36 RMS(Cart)=  0.00004083 RMS(Int)=  0.08631017
 Iteration 37 RMS(Cart)=  0.00004057 RMS(Int)=  0.08627171
 Iteration 38 RMS(Cart)=  0.00004032 RMS(Int)=  0.08623348
 Iteration 39 RMS(Cart)=  0.00004007 RMS(Int)=  0.08619549
 Iteration 40 RMS(Cart)=  0.00003981 RMS(Int)=  0.08615774
 Iteration 41 RMS(Cart)=  0.00003956 RMS(Int)=  0.08612023
 Iteration 42 RMS(Cart)=  0.00003930 RMS(Int)=  0.08608297
 Iteration 43 RMS(Cart)=  0.00003904 RMS(Int)=  0.08604595
 Iteration 44 RMS(Cart)=  0.00003877 RMS(Int)=  0.08600920
 Iteration 45 RMS(Cart)=  0.00003847 RMS(Int)=  0.08597278
 Iteration 46 RMS(Cart)=  0.00003809 RMS(Int)=  0.54958862
 Iteration 47 RMS(Cart)=  0.00173844 RMS(Int)=  0.08403730
 Iteration 48 RMS(Cart)=  0.00000532 RMS(Int)=  0.08403228
 Iteration 49 RMS(Cart)=  0.00000529 RMS(Int)=  0.08402729
 Iteration 50 RMS(Cart)=  0.00000525 RMS(Int)=  0.08402234
 Iteration 51 RMS(Cart)=  0.00000522 RMS(Int)=  0.08401741
 Iteration 52 RMS(Cart)=  0.00000519 RMS(Int)=  0.08401251
 Iteration 53 RMS(Cart)=  0.00000516 RMS(Int)=  0.08400765
 Iteration 54 RMS(Cart)=  0.00000512 RMS(Int)=  0.08400281
 Iteration 55 RMS(Cart)=  0.00000509 RMS(Int)=  0.08399801
 Iteration 56 RMS(Cart)=  0.00000506 RMS(Int)=  0.08399323
 Iteration 57 RMS(Cart)=  0.00000503 RMS(Int)=  0.08398849
 Iteration 58 RMS(Cart)=  0.00000500 RMS(Int)=  0.08398377
 Iteration 59 RMS(Cart)=  0.00000497 RMS(Int)=  0.08397908
 Iteration 60 RMS(Cart)=  0.00000494 RMS(Int)=  0.08397443
 Iteration 61 RMS(Cart)=  0.00000491 RMS(Int)=  0.08396980
 Iteration 62 RMS(Cart)=  0.00000488 RMS(Int)=  0.08396520
 Iteration 63 RMS(Cart)=  0.00000485 RMS(Int)=  0.08396062
 Iteration 64 RMS(Cart)=  0.00000482 RMS(Int)=  0.08395608
 Iteration 65 RMS(Cart)=  0.00000479 RMS(Int)=  0.08395157
 Iteration 66 RMS(Cart)=  0.00000476 RMS(Int)=  0.08394708
 Iteration 67 RMS(Cart)=  0.00000473 RMS(Int)=  0.08394262
 Iteration 68 RMS(Cart)=  0.00000470 RMS(Int)=  0.08393819
 Iteration 69 RMS(Cart)=  0.00000467 RMS(Int)=  0.08393378
 Iteration 70 RMS(Cart)=  0.00000464 RMS(Int)=  0.08392940
 Iteration 71 RMS(Cart)=  0.00000461 RMS(Int)=  0.08392505
 Iteration 72 RMS(Cart)=  0.00000458 RMS(Int)=  0.08392073
 Iteration 73 RMS(Cart)=  0.00000455 RMS(Int)=  0.08391643
 Iteration 74 RMS(Cart)=  0.00000453 RMS(Int)=  0.08391216
 Iteration 75 RMS(Cart)=  0.00000450 RMS(Int)=  0.08390792
 Iteration 76 RMS(Cart)=  0.00000447 RMS(Int)=  0.08390370
 Iteration 77 RMS(Cart)=  0.00000444 RMS(Int)=  0.08389951
 Iteration 78 RMS(Cart)=  0.00000441 RMS(Int)=  0.08389534
 Iteration 79 RMS(Cart)=  0.00000439 RMS(Int)=  0.08389120
 Iteration 80 RMS(Cart)=  0.00000436 RMS(Int)=  0.08388709
 Iteration 81 RMS(Cart)=  0.00000433 RMS(Int)=  0.08388300
 Iteration 82 RMS(Cart)=  0.00000431 RMS(Int)=  0.08387893
 Iteration 83 RMS(Cart)=  0.00000428 RMS(Int)=  0.08387490
 Iteration 84 RMS(Cart)=  0.00000425 RMS(Int)=  0.08387088
 Iteration 85 RMS(Cart)=  0.00000423 RMS(Int)=  0.08386689
 Iteration 86 RMS(Cart)=  0.00000420 RMS(Int)=  0.08386293
 Iteration 87 RMS(Cart)=  0.00000417 RMS(Int)=  0.08385899
 Iteration 88 RMS(Cart)=  0.00000415 RMS(Int)=  0.08385507
 Iteration 89 RMS(Cart)=  0.00000412 RMS(Int)=  0.08385118
 Iteration 90 RMS(Cart)=  0.00000410 RMS(Int)=  0.08384732
 Iteration 91 RMS(Cart)=  0.00000407 RMS(Int)=  0.08384347
 Iteration 92 RMS(Cart)=  0.00000405 RMS(Int)=  0.08383965
 Iteration 93 RMS(Cart)=  0.00000402 RMS(Int)=  0.08383586
 Iteration 94 RMS(Cart)=  0.00000400 RMS(Int)=  0.08383209
 Iteration 95 RMS(Cart)=  0.00000397 RMS(Int)=  0.08382834
 Iteration 96 RMS(Cart)=  0.00000395 RMS(Int)=  0.08382461
 Iteration 97 RMS(Cart)=  0.00000392 RMS(Int)=  0.08382091
 Iteration 98 RMS(Cart)=  0.00000390 RMS(Int)=  0.08381723
 Iteration 99 RMS(Cart)=  0.00000387 RMS(Int)=  0.08381357
 Iteration100 RMS(Cart)=  0.00000385 RMS(Int)=  0.08380994
 New curvilinear step not converged.
 Iteration  1 RMS(Cart)=  0.00859895 RMS(Int)=  0.08523854
 Iteration  2 RMS(Cart)=  0.00009304 RMS(Int)=  0.08515189
 Iteration  3 RMS(Cart)=  0.00009240 RMS(Int)=  0.08506582
 Iteration  4 RMS(Cart)=  0.00009177 RMS(Int)=  0.08498031
 Iteration  5 RMS(Cart)=  0.00009114 RMS(Int)=  0.08489537
 Iteration  6 RMS(Cart)=  0.00009051 RMS(Int)=  0.08481100
 Iteration  7 RMS(Cart)=  0.00008990 RMS(Int)=  0.08472717
 Iteration  8 RMS(Cart)=  0.00008929 RMS(Int)=  0.08464390
 Iteration  9 RMS(Cart)=  0.00008868 RMS(Int)=  0.08456117
 Iteration 10 RMS(Cart)=  0.00008809 RMS(Int)=  0.08447898
 Iteration 11 RMS(Cart)=  0.00008749 RMS(Int)=  0.08439732
 Iteration 12 RMS(Cart)=  0.00008691 RMS(Int)=  0.08431620
 Iteration 13 RMS(Cart)=  0.00008632 RMS(Int)=  0.08423560
 Iteration 14 RMS(Cart)=  0.00008575 RMS(Int)=  0.08415552
 Iteration 15 RMS(Cart)=  0.00008517 RMS(Int)=  0.08407596
 Iteration 16 RMS(Cart)=  0.00008460 RMS(Int)=  0.08399692
 Iteration 17 RMS(Cart)=  0.00008404 RMS(Int)=  0.08391839
 Iteration 18 RMS(Cart)=  0.00008348 RMS(Int)=  0.08384036
 Iteration 19 RMS(Cart)=  0.00008292 RMS(Int)=  0.08376284
 Iteration 20 RMS(Cart)=  0.00008237 RMS(Int)=  0.08368583
 Iteration 21 RMS(Cart)=  0.00008181 RMS(Int)=  0.08360931
 Iteration 22 RMS(Cart)=  0.00008126 RMS(Int)=  0.08353330
 Iteration 23 RMS(Cart)=  0.00008071 RMS(Int)=  0.08345780
 Iteration 24 RMS(Cart)=  0.00008015 RMS(Int)=  0.08338281
 Iteration 25 RMS(Cart)=  0.00007958 RMS(Int)=  0.08330834
 Iteration 26 RMS(Cart)=  0.00007900 RMS(Int)=  0.08323441
 Iteration 27 RMS(Cart)=  0.00007842 RMS(Int)=  0.08316105
 Iteration 28 RMS(Cart)=  0.00007770 RMS(Int)=  0.08308855
 Iteration 29 RMS(Cart)=  0.00007655 RMS(Int)=  0.54965678
 Iteration 30 RMS(Cart)=  0.00170911 RMS(Int)=  0.08120360
 Iteration 31 RMS(Cart)=  0.00004777 RMS(Int)=  0.08115916
 Iteration 32 RMS(Cart)=  0.00004725 RMS(Int)=  0.08111519
 Iteration 33 RMS(Cart)=  0.00004687 RMS(Int)=  0.08107158
 Iteration 34 RMS(Cart)=  0.00004641 RMS(Int)=  0.08102840
 Iteration 35 RMS(Cart)=  0.00004594 RMS(Int)=  0.08098567
 Iteration 36 RMS(Cart)=  0.00004543 RMS(Int)=  0.08094351
 Iteration 37 RMS(Cart)=  0.00004468 RMS(Int)=  0.54932812
 Iteration 38 RMS(Cart)=  0.00163161 RMS(Int)=  0.07917701
 Iteration 39 RMS(Cart)=  0.00001363 RMS(Int)=  0.07916440
 Iteration 40 RMS(Cart)=  0.00001353 RMS(Int)=  0.07915188
 Iteration 41 RMS(Cart)=  0.00001343 RMS(Int)=  0.07913946
 Iteration 42 RMS(Cart)=  0.00001333 RMS(Int)=  0.07912713
 Iteration 43 RMS(Cart)=  0.00001323 RMS(Int)=  0.07911488
 Iteration 44 RMS(Cart)=  0.00001314 RMS(Int)=  0.07910273
 Iteration 45 RMS(Cart)=  0.00001304 RMS(Int)=  0.07909067
 Iteration 46 RMS(Cart)=  0.00001294 RMS(Int)=  0.07907870
 Iteration 47 RMS(Cart)=  0.00001284 RMS(Int)=  0.07906682
 Iteration 48 RMS(Cart)=  0.00001275 RMS(Int)=  0.07905503
 Iteration 49 RMS(Cart)=  0.00001265 RMS(Int)=  0.07904332
 Iteration 50 RMS(Cart)=  0.00001256 RMS(Int)=  0.07903171
 Iteration 51 RMS(Cart)=  0.00001246 RMS(Int)=  0.07902018
 Iteration 52 RMS(Cart)=  0.00001237 RMS(Int)=  0.07900873
 Iteration 53 RMS(Cart)=  0.00001227 RMS(Int)=  0.07899738
 Iteration 54 RMS(Cart)=  0.00001218 RMS(Int)=  0.07898611
 Iteration 55 RMS(Cart)=  0.00001209 RMS(Int)=  0.07897492
 Iteration 56 RMS(Cart)=  0.00001199 RMS(Int)=  0.07896383
 Iteration 57 RMS(Cart)=  0.00001190 RMS(Int)=  0.07895282
 Iteration 58 RMS(Cart)=  0.00001181 RMS(Int)=  0.07894190
 Iteration 59 RMS(Cart)=  0.00001171 RMS(Int)=  0.07893106
 Iteration 60 RMS(Cart)=  0.00001162 RMS(Int)=  0.07892032
 Iteration 61 RMS(Cart)=  0.00001151 RMS(Int)=  0.07890967
 Iteration 62 RMS(Cart)=  0.00001141 RMS(Int)=  0.07889913
 Iteration 63 RMS(Cart)=  0.00001128 RMS(Int)=  0.54901651
 Iteration 64 RMS(Cart)=  0.00155829 RMS(Int)=  0.07724743
 New curvilinear step failed, DQL= 6.95D+00 SP=-2.52D-02.
 Iteration  1 RMS(Cart)=  0.00855890 RMS(Int)=  0.08274375
 Iteration  2 RMS(Cart)=  0.00012714 RMS(Int)=  0.08262709
 Iteration  3 RMS(Cart)=  0.00012598 RMS(Int)=  0.08251146
 Iteration  4 RMS(Cart)=  0.00012484 RMS(Int)=  0.08239685
 Iteration  5 RMS(Cart)=  0.00012371 RMS(Int)=  0.08228325
 Iteration  6 RMS(Cart)=  0.00012260 RMS(Int)=  0.08217064
 Iteration  7 RMS(Cart)=  0.00012150 RMS(Int)=  0.08205901
 Iteration  8 RMS(Cart)=  0.00012041 RMS(Int)=  0.08194835
 Iteration  9 RMS(Cart)=  0.00011934 RMS(Int)=  0.08183865
 Iteration 10 RMS(Cart)=  0.00011829 RMS(Int)=  0.08172989
 Iteration 11 RMS(Cart)=  0.00011724 RMS(Int)=  0.08162207
 Iteration 12 RMS(Cart)=  0.00011621 RMS(Int)=  0.08151517
 Iteration 13 RMS(Cart)=  0.00011519 RMS(Int)=  0.08140919
 Iteration 14 RMS(Cart)=  0.00011418 RMS(Int)=  0.08130411
 Iteration 15 RMS(Cart)=  0.00011318 RMS(Int)=  0.08119993
 Iteration 16 RMS(Cart)=  0.00011219 RMS(Int)=  0.08109664
 Iteration 17 RMS(Cart)=  0.00011120 RMS(Int)=  0.08099423
 Iteration 18 RMS(Cart)=  0.00011023 RMS(Int)=  0.08089270
 Iteration 19 RMS(Cart)=  0.00010925 RMS(Int)=  0.08079205
 Iteration 20 RMS(Cart)=  0.00010828 RMS(Int)=  0.08069228
 Iteration 21 RMS(Cart)=  0.00010731 RMS(Int)=  0.08059339
 Iteration 22 RMS(Cart)=  0.00010632 RMS(Int)=  0.08049540
 Iteration 23 RMS(Cart)=  0.00010530 RMS(Int)=  0.08039836
 Iteration 24 RMS(Cart)=  0.00010420 RMS(Int)=  0.08030245
 Iteration 25 RMS(Cart)=  0.00010273 RMS(Int)=  0.54972991
 Iteration 26 RMS(Cart)=  0.00168335 RMS(Int)=  0.07847980
 Iteration 27 RMS(Cart)=  0.00007550 RMS(Int)=  0.07841059
 Iteration 28 RMS(Cart)=  0.00007487 RMS(Int)=  0.07834196
 Iteration 29 RMS(Cart)=  0.00007421 RMS(Int)=  0.07827397
 Iteration 30 RMS(Cart)=  0.00007342 RMS(Int)=  0.07820708
 Iteration 31 RMS(Cart)=  0.00007136 RMS(Int)=  0.54941024
 Iteration 32 RMS(Cart)=  0.00161117 RMS(Int)=  0.07649234
 New curvilinear step failed, DQL= 6.95D+00 SP=-1.92D-02.
 Iteration  1 RMS(Cart)=  0.00853214 RMS(Int)=  0.08033511
 Iteration  2 RMS(Cart)=  0.00015296 RMS(Int)=  0.08019712
 Iteration  3 RMS(Cart)=  0.00015157 RMS(Int)=  0.08006034
 Iteration  4 RMS(Cart)=  0.00015020 RMS(Int)=  0.07992475
 Iteration  5 RMS(Cart)=  0.00014885 RMS(Int)=  0.07979033
 Iteration  6 RMS(Cart)=  0.00014752 RMS(Int)=  0.07965708
 Iteration  7 RMS(Cart)=  0.00014621 RMS(Int)=  0.07952497
 Iteration  8 RMS(Cart)=  0.00014491 RMS(Int)=  0.07939399
 Iteration  9 RMS(Cart)=  0.00014363 RMS(Int)=  0.07926413
 Iteration 10 RMS(Cart)=  0.00014237 RMS(Int)=  0.07913537
 Iteration 11 RMS(Cart)=  0.00014113 RMS(Int)=  0.07900770
 Iteration 12 RMS(Cart)=  0.00013989 RMS(Int)=  0.07888111
 Iteration 13 RMS(Cart)=  0.00013868 RMS(Int)=  0.07875559
 Iteration 14 RMS(Cart)=  0.00013747 RMS(Int)=  0.07863112
 Iteration 15 RMS(Cart)=  0.00013628 RMS(Int)=  0.07850770
 Iteration 16 RMS(Cart)=  0.00013509 RMS(Int)=  0.07838532
 Iteration 17 RMS(Cart)=  0.00013392 RMS(Int)=  0.07826397
 Iteration 18 RMS(Cart)=  0.00013275 RMS(Int)=  0.07814365
 Iteration 19 RMS(Cart)=  0.00013158 RMS(Int)=  0.07802437
 Iteration 20 RMS(Cart)=  0.00013040 RMS(Int)=  0.07790613
 Iteration 21 RMS(Cart)=  0.00012921 RMS(Int)=  0.07778895
 Iteration 22 RMS(Cart)=  0.00012798 RMS(Int)=  0.07767289
 Iteration 23 RMS(Cart)=  0.00012664 RMS(Int)=  0.07755816
 Iteration 24 RMS(Cart)=  0.00012480 RMS(Int)=  0.54980700
 Iteration 25 RMS(Cart)=  0.00166201 RMS(Int)=  0.07579475
 Iteration 26 RMS(Cart)=  0.00010036 RMS(Int)=  0.07570416
 Iteration 27 RMS(Cart)=  0.00009945 RMS(Int)=  0.07561443
 Iteration 28 RMS(Cart)=  0.00009834 RMS(Int)=  0.07552756
 Iteration 29 RMS(Cart)=  0.00008973 RMS(Int)=  0.54948850
 Iteration 30 RMS(Cart)=  0.00159341 RMS(Int)=  0.07386814
 New curvilinear step failed, DQL= 6.95D+00 SP=-1.87D-02.
 Iteration  1 RMS(Cart)=  0.00851451 RMS(Int)=  0.07802022
 Iteration  2 RMS(Cart)=  0.00017785 RMS(Int)=  0.07786260
 Iteration  3 RMS(Cart)=  0.00017623 RMS(Int)=  0.07770635
 Iteration  4 RMS(Cart)=  0.00017465 RMS(Int)=  0.07755145
 Iteration  5 RMS(Cart)=  0.00017308 RMS(Int)=  0.07739788
 Iteration  6 RMS(Cart)=  0.00017154 RMS(Int)=  0.07724562
 Iteration  7 RMS(Cart)=  0.00017002 RMS(Int)=  0.07709465
 Iteration  8 RMS(Cart)=  0.00016852 RMS(Int)=  0.07694496
 Iteration  9 RMS(Cart)=  0.00016704 RMS(Int)=  0.07679654
 Iteration 10 RMS(Cart)=  0.00016558 RMS(Int)=  0.07664935
 Iteration 11 RMS(Cart)=  0.00016414 RMS(Int)=  0.07650340
 Iteration 12 RMS(Cart)=  0.00016272 RMS(Int)=  0.07635867
 Iteration 13 RMS(Cart)=  0.00016131 RMS(Int)=  0.07621513
 Iteration 14 RMS(Cart)=  0.00015992 RMS(Int)=  0.07607279
 Iteration 15 RMS(Cart)=  0.00015854 RMS(Int)=  0.07593163
 Iteration 16 RMS(Cart)=  0.00015717 RMS(Int)=  0.07579164
 Iteration 17 RMS(Cart)=  0.00015582 RMS(Int)=  0.07565282
 Iteration 18 RMS(Cart)=  0.00015446 RMS(Int)=  0.07551517
 Iteration 19 RMS(Cart)=  0.00015311 RMS(Int)=  0.07537868
 Iteration 20 RMS(Cart)=  0.00015175 RMS(Int)=  0.07524337
 Iteration 21 RMS(Cart)=  0.00015035 RMS(Int)=  0.07510928
 Iteration 22 RMS(Cart)=  0.00014890 RMS(Int)=  0.07497649
 Iteration 23 RMS(Cart)=  0.00014725 RMS(Int)=  0.07484543
 Iteration 24 RMS(Cart)=  0.00014424 RMS(Int)=  0.54989022
 Iteration 25 RMS(Cart)=  0.00164444 RMS(Int)=  0.07313731
 New curvilinear step failed, DQL= 6.96D+00 SP=-1.29D-02.
 Iteration  1 RMS(Cart)=  0.00850539 RMS(Int)=  0.07581284
 Iteration  2 RMS(Cart)=  0.00020479 RMS(Int)=  0.07563464
 Iteration  3 RMS(Cart)=  0.00020291 RMS(Int)=  0.07545799
 Iteration  4 RMS(Cart)=  0.00020107 RMS(Int)=  0.07528286
 Iteration  5 RMS(Cart)=  0.00019926 RMS(Int)=  0.07510924
 Iteration  6 RMS(Cart)=  0.00019747 RMS(Int)=  0.07493710
 Iteration  7 RMS(Cart)=  0.00019571 RMS(Int)=  0.07476643
 Iteration  8 RMS(Cart)=  0.00019398 RMS(Int)=  0.07459719
 Iteration  9 RMS(Cart)=  0.00019227 RMS(Int)=  0.07442938
 Iteration 10 RMS(Cart)=  0.00019058 RMS(Int)=  0.07426298
 Iteration 11 RMS(Cart)=  0.00018892 RMS(Int)=  0.07409796
 Iteration 12 RMS(Cart)=  0.00018727 RMS(Int)=  0.07393431
 Iteration 13 RMS(Cart)=  0.00018565 RMS(Int)=  0.07377201
 Iteration 14 RMS(Cart)=  0.00018404 RMS(Int)=  0.07361106
 Iteration 15 RMS(Cart)=  0.00018245 RMS(Int)=  0.07345143
 New curvilinear step failed, DQL= 6.96D+00 SP=-6.80D-03.
 OIter  1 Iteration     1 Try  1 RMS(Cart)=  0.10614499 RMS(Int)=  0.55024159
 OIter  1 Iteration     2 Try  1 RMS(Cart)=  0.43500759 RMS(Int)=  0.58586825
 Old curvilinear step not converged, using linear step
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.57021  -0.00485   0.01184  -0.03526  -0.01845   2.55176
    R2        2.06207   0.00003   0.00509  -0.00364   0.00185   2.06392
    R3        2.91983   0.00553   0.07739  -0.05414   0.04739   2.96722
    R4        2.79737  -0.00252   0.00728  -0.01878  -0.00828   2.78909
    R5        2.05868   0.00047   0.00082  -0.00162  -0.00045   2.05823
    R6        2.57468  -0.00269  -0.00345  -0.00500  -0.00773   2.56695
    R7        2.06069   0.00060   0.00302  -0.00172   0.00673   2.06742
    R8        2.06331  -0.00008   0.00316  -0.00093   0.01224   2.07555
    R9        2.93508   0.00106   0.03342  -0.02891   0.00580   2.94088
   R10        2.77665   0.00487   0.01742  -0.02171   0.00274   2.77939
   R11        2.77380   0.00196   0.00291  -0.02299  -0.00025   2.77356
   R12        2.73093  -0.00727   0.02391  -0.05278  -0.00528   2.72565
   R13        2.78392   0.00787   0.04092  -0.01825   0.02373   2.80765
   R14        2.73486   0.00829   0.04710  -0.03959   0.01876   2.75362
   R15        2.77591  -0.00287   0.03862  -0.04561  -0.00322   2.77269
   R16        2.07961   0.00605   0.04511  -0.08820  -0.04076   2.03885
   R17        2.06817   0.00026   0.00405  -0.00337   0.00130   2.06947
   R18        2.06096   0.00333   0.01838  -0.00893   0.01126   2.07222
   R19        3.69967   0.01635   0.28643   0.11848   0.40779   4.10746
   R20        2.46846   0.02493   0.29162   0.12563   0.42388   2.89234
   R21        2.07585  -0.00282   0.00048  -0.00883   0.01136   2.08722
   R22        2.07703   0.00693   0.05390  -0.03508   0.02182   2.09886
   R23        2.06578   0.00289   0.01699  -0.00548   0.03214   2.09792
   R24        2.67255   0.01623   0.26823   0.10829   0.40612   3.07867
   R25        2.07143  -0.00143   0.00066  -0.00449  -0.00190   2.06953
   R26        2.07151  -0.00201   0.00084  -0.00515   0.00163   2.07313
   R27        2.06871   0.00129   0.00862  -0.00316   0.01156   2.08027
   R28        2.10768  -0.00128  -0.01213   0.00369   0.00002   2.10770
   R29        2.03918   0.00727   0.09677  -0.07711   0.02372   2.06290
   R30        2.06200   0.00326   0.01544  -0.00693   0.01880   2.08079
   R31        3.28320   0.00030   0.03344  -0.03661  -0.00171   3.28150
    A1        2.04873  -0.00020   0.01594   0.00239   0.01477   2.06350
    A2        2.05026  -0.00052   0.05688   0.00231   0.04203   2.09229
    A3        2.17389   0.00090  -0.03303  -0.00719  -0.04726   2.12663
    A4        2.16684   0.00157  -0.00717  -0.00629  -0.01337   2.15347
    A5        2.11995  -0.00278   0.00613  -0.01105  -0.00409   2.11586
    A6        1.99639   0.00121   0.00104   0.01734   0.01747   2.01386
    A7        2.19804   0.00049  -0.00471  -0.00395  -0.01093   2.18712
    A8        1.98451   0.00169   0.00650   0.01069   0.02002   2.00453
    A9        2.10017  -0.00218  -0.00226  -0.00676  -0.00985   2.09032
   A10        2.05278  -0.00104  -0.00932   0.00591  -0.00500   2.04778
   A11        2.08260   0.00079   0.04347  -0.00193   0.04119   2.12379
   A12        2.13488   0.00009  -0.04385  -0.00464  -0.04930   2.08558
   A13        1.98736  -0.00006   0.01856   0.01739   0.01942   2.00678
   A14        2.07655   0.00079   0.04453   0.02744   0.05269   2.12924
   A15        2.05047   0.00187   0.06104   0.02686   0.06397   2.11445
   A16        1.97480   0.00043  -0.02875  -0.01199  -0.04619   1.92861
   A17        1.87952  -0.00002  -0.00454   0.01083   0.00726   1.88677
   A18        2.05961   0.00046   0.05111   0.01361   0.06393   2.12354
   A19        1.80242  -0.00342  -0.01069   0.00679  -0.00417   1.79826
   A20        1.91070   0.00206   0.01457   0.00751   0.02113   1.93183
   A21        1.95383   0.00079   0.01353  -0.01231   0.00208   1.95591
   A22        1.91401  -0.00026  -0.00149   0.00663   0.00530   1.91931
   A23        1.96848   0.00200  -0.00936  -0.01007  -0.02019   1.94829
   A24        1.91153  -0.00118  -0.00585   0.00228  -0.00324   1.90829
   A25        2.56657   0.00248   0.02608  -0.00553   0.00955   2.57612
   A26        2.94451  -0.00170   0.03447  -0.01907  -0.00244   2.94207
   A27        1.90654   0.00176   0.01753  -0.00109   0.02124   1.92779
   A28        1.97270   0.00086   0.00767   0.01320   0.01732   1.99002
   A29        1.94739  -0.00204  -0.00836  -0.01819  -0.02347   1.92392
   A30        1.85537  -0.00100   0.03236   0.00935   0.03340   1.88877
   A31        1.88328  -0.00025  -0.01233   0.00646  -0.00638   1.87689
   A32        1.89435   0.00066  -0.03519  -0.00852  -0.04264   1.85171
   A33        2.07432  -0.00246   0.01337   0.00954   0.00885   2.08317
   A34        1.96171   0.00022  -0.00077  -0.00867  -0.01164   1.95007
   A35        1.92064   0.00075   0.01001  -0.00474   0.00852   1.92916
   A36        1.92749   0.00102   0.00427   0.00434   0.00791   1.93539
   A37        1.89326  -0.00095   0.00283  -0.00051   0.00048   1.89374
   A38        1.88440  -0.00061  -0.00675   0.00438  -0.00012   1.88427
   A39        1.87371  -0.00052  -0.01034   0.00594  -0.00518   1.86853
   A40        2.06029  -0.00471  -0.06698  -0.03316  -0.09785   1.96244
   A41        2.04049  -0.00583   0.00305  -0.03141  -0.02615   2.01434
   A42        1.86649  -0.00144   0.00376   0.00917   0.01387   1.88036
   A43        1.96048   0.00096   0.00138  -0.00686  -0.00255   1.95792
   A44        1.14210   0.00009  -0.00963   0.00713   0.00416   1.14626
   A45        2.24376   0.00400   0.07180   0.03823   0.10478   2.34855
   A46        1.80792   0.00561  -0.00241   0.01688   0.01169   1.81961
   A47        1.86991   0.00139   0.01176   0.01906   0.03148   1.90139
   A48        1.91010  -0.00017  -0.02020  -0.00453  -0.02945   1.88066
   A49        3.12085   0.00368   0.13838   0.06736  -0.14251   2.97834
   A50        2.11671  -0.00289  -0.03583  -0.00602  -0.07383   2.04288
   A51        2.01869  -0.00084   0.01173   0.00619   0.00353   2.02221
   A52        2.12596   0.00316  -0.01148  -0.00588  -0.02992   2.09604
   A53        2.08402  -0.00155  -0.02083  -0.01819  -0.04203   2.04198
   A54        1.92831  -0.00110   0.00815  -0.00986  -0.00297   1.92534
   A55        2.24544   0.00272   0.03663   0.02137   0.05743   2.30287
    D1        3.11106   0.00034   0.01882   0.01197   0.03660  -3.13552
    D2       -0.02832   0.00037   0.01734   0.01361   0.03474   0.00642
    D3        0.11613  -0.00099  -0.17604   0.03020  -0.15115  -0.03502
    D4       -3.02325  -0.00096  -0.17752   0.03183  -0.15301   3.10692
    D5        2.51292  -0.00103  -0.02388  -0.07098  -0.07092   2.44200
    D6       -0.40956   0.00133   0.25260  -0.04207   0.21900  -0.19057
    D7       -0.47045  -0.00235  -0.24369  -0.05228  -0.27175  -0.74221
    D8        2.89025   0.00001   0.03279  -0.02337   0.01817   2.90841
    D9        0.06116   0.00019   0.02710  -0.00879   0.01882   0.07998
   D10       -3.11306  -0.00023   0.00649  -0.00921  -0.00179  -3.11485
   D11       -3.08250   0.00016   0.02849  -0.01035   0.02056  -3.06194
   D12        0.02646  -0.00026   0.00788  -0.01077  -0.00005   0.02641
   D13        3.08711  -0.00067  -0.03979  -0.00655  -0.04494   3.04217
   D14        0.11350   0.00033   0.03476  -0.00180   0.03157   0.14508
   D15       -0.01987  -0.00030  -0.01802  -0.00640  -0.02390  -0.04376
   D16       -2.99347   0.00070   0.05653  -0.00165   0.05261  -2.94086
   D17        2.97655  -0.00071  -0.04879   0.01937  -0.02278   2.95377
   D18       -0.38494   0.00000   0.04831  -0.00587   0.04533  -0.33961
   D19        0.01118   0.00045   0.02630   0.02328   0.05065   0.06183
   D20        2.93288   0.00116   0.12341  -0.00196   0.11876   3.05164
   D21        1.89776   0.00165   0.07541   0.03112   0.10902   2.00679
   D22       -0.21430   0.00219   0.06535   0.04092   0.11035  -0.10396
   D23       -2.27986   0.00173   0.06926   0.03387   0.10646  -2.17340
   D24       -0.63776  -0.00314  -0.12369  -0.09242  -0.22770  -0.86546
   D25       -2.74983  -0.00261  -0.13375  -0.08262  -0.22637  -2.97620
   D26        1.46780  -0.00306  -0.12983  -0.08967  -0.23026   1.23754
   D27       -2.21707  -0.00316  -0.09024  -0.05062  -0.14182  -2.35889
   D28       -1.43618   0.00073  -0.07094  -0.04882  -0.12666  -1.56284
   D29        2.83171  -0.00196  -0.07231  -0.05843  -0.13576   2.69595
   D30        0.73589  -0.00138  -0.05068  -0.05477  -0.10698   0.62890
   D31        0.32806   0.00117   0.09893   0.07123   0.18779   0.51585
   D32        1.10895   0.00506   0.11823   0.07303   0.20295   1.31190
   D33       -0.90635   0.00237   0.11686   0.06343   0.19385  -0.71249
   D34       -3.00217   0.00295   0.13848   0.06708   0.22263  -2.77954
   D35       -0.36788   0.00496   0.29417   0.07320   0.35816  -0.00972
   D36        2.54108   0.00188   0.00138   0.04400   0.05929   2.60037
   D37       -2.88188   0.00066   0.10526  -0.05156   0.01629  -2.86559
   D38        0.02708  -0.00241  -0.18753  -0.08075  -0.28258  -0.25551
   D39       -1.24845  -0.00257  -0.05189  -0.00294  -0.04971  -1.29817
   D40        2.99702  -0.00142  -0.05118  -0.01738  -0.06314   2.93388
   D41        0.87392  -0.00187  -0.06257  -0.01729  -0.07531   0.79861
   D42        1.05976  -0.00161  -0.00965   0.01515   0.00516   1.06492
   D43       -0.97795  -0.00046  -0.00894   0.00072  -0.00826  -0.98621
   D44       -3.10105  -0.00091  -0.02032   0.00081  -0.02044  -3.12149
   D45        2.80477   0.00261   0.11326   0.05389   0.15996   2.96473
   D46        0.74308   0.00215   0.05701   0.03469   0.09045   0.83353
   D47       -1.39766   0.00219   0.10419   0.04990   0.15092  -1.24675
   D48        0.58840   0.00179   0.10019   0.03709   0.13620   0.72460
   D49       -1.47329   0.00133   0.04394   0.01789   0.06669  -1.40660
   D50        2.66915   0.00136   0.09113   0.03310   0.12716   2.79631
   D51        1.37151  -0.00034   0.05230  -0.02775   0.02148   1.39299
   D52       -1.50535  -0.00050  -0.05710   0.00850  -0.05144  -1.55678
   D53       -2.65033   0.00064   0.05067  -0.02282   0.01844  -2.63188
   D54        0.75600   0.00048  -0.05874   0.01343  -0.05447   0.70153
   D55        0.17257  -0.00170  -0.07087  -0.06567  -0.13675   0.03581
   D56       -1.23938   0.00154   0.09948   0.08458   0.16906  -1.07031
   D57        2.20794  -0.00121  -0.06029  -0.05059  -0.11219   2.09576
   D58        0.79600   0.00203   0.11006   0.09967   0.19363   0.98963
   D59       -1.93990  -0.00155  -0.07544  -0.04980  -0.12629  -2.06620
   D60        2.93134   0.00169   0.09491   0.10046   0.17953   3.11086
   D61       -1.04612   0.00248   0.05925   0.03169   0.08665  -0.95947
   D62        0.64451   0.00266   0.08527   0.05927   0.14275   0.78726
   D63        2.31916   0.00100   0.02574   0.04421   0.06340   2.38256
   D64        0.48107   0.00209   0.05940   0.01260   0.05153   0.53260
   D65       -1.61024   0.00008   0.01299   0.00013  -0.00967  -1.61991
   D66        2.65109   0.00055   0.02742  -0.00802   0.00226   2.65335
   D67        2.03026  -0.00293  -0.09751  -0.01973   3.07989  -1.17303
   D68       -1.04829  -0.00302  -0.03471  -0.03642   3.02746   1.97917
   D69       -3.03189   0.00166   0.04185   0.00272   3.14058   0.10869
   D70        3.06926   0.00146  -0.03883  -0.01359   3.04455  -0.16938
   D71        1.07953  -0.00283  -0.04251  -0.04178   3.01564  -2.18801
   D72        0.53255  -0.00137  -0.20726   0.02946  -0.17618   0.35637
   D73       -2.85484  -0.00134  -0.11078  -0.00573  -0.11252  -2.96736
   D74       -2.38867   0.00184   0.07179   0.05855   0.12895  -2.25972
   D75        0.50713   0.00187   0.16827   0.02336   0.19260   0.69973
         Item               Value     Threshold  Converged?
 Maximum Force            0.024931     0.000450     NO 
 RMS     Force            0.003623     0.000300     NO 
 Maximum Displacement     0.440144     0.001800     NO 
 RMS     Displacement     0.106145     0.001200     NO 
 Predicted change in Energy=-5.642033D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.133867   -0.586506    0.383046
      2          6           0       -0.184275   -0.081230    1.634269
      3          6           0        1.016804    0.256659    2.422676
      4          6           0        2.296410    0.190061    1.971735
      5          1           0       -1.076147   -0.800951   -0.125854
      6          1           0       -1.135945    0.104077    2.130528
      7          1           0        0.814805    0.632312    3.430142
      8          1           0        3.085889    0.563242    2.637916
      9          7           0        1.418178   -1.999342   -1.100425
     10          7           0        4.014503    0.106463    0.051068
     11          6           0        4.785684   -1.098782    0.451193
     12          1           0        4.296914   -1.892037   -0.092777
     13          1           0        4.697394   -1.274490    1.528511
     14          6           0        4.353540    0.500585   -1.310189
     15          1           0        3.657035    1.277792   -1.671805
     16          1           0        4.346768   -0.337857   -2.038579
     17          6           0        0.345285   -2.997034   -1.229764
     18          1           0       -0.071218   -3.273215   -0.255288
     19          1           0        0.720891   -3.904925   -1.717806
     20          1           0        5.845647   -1.017683    0.182185
     21          1           0        5.377645    0.927964   -1.342361
     22          1           0       -0.476120   -2.611568   -1.853090
     23          6           0        2.749366   -2.464341   -1.507694
     24          1           0        3.358651   -2.936764   -0.701727
     25          1           0        3.330278   -1.589609   -1.806127
     26          1           0        2.705146   -3.148071   -2.369667
     27          5           0        1.254173   -0.797484   -0.320027
     28          5           0        2.622333   -0.081712    0.474465
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.350335   0.000000
     3  C    2.488988   1.475921   0.000000
     4  C    3.005535   2.518190   1.358373   0.000000
     5  H    1.092180   2.100350   3.463234   4.093425   0.000000
     6  H    2.129498   1.089169   2.177834   3.437102   2.431854
     7  H    3.416180   2.175422   1.094031   2.125486   4.274932
     8  H    4.095508   3.480893   2.102721   1.098333   5.178995
     9  N    2.570143   3.704802   4.202723   3.873363   2.933869
    10  N    4.218933   4.491268   3.825348   2.578332   5.173917
    11  C    4.946620   5.209181   4.464127   3.188989   5.897689
    12  H    4.643559   5.132520   4.658704   3.549557   5.482823
    13  H    5.012633   5.026504   4.085424   2.847118   6.024528
    14  C    4.917889   5.440598   5.012743   3.885774   5.707726
    15  H    4.697761   5.247164   4.977781   4.038545   5.395752
    16  H    5.099234   5.838324   5.598653   4.534896   5.768967
    17  C    2.939624   4.121290   4.937386   4.920779   2.839343
    18  H    2.762209   3.711062   4.562379   4.749693   2.671840
    19  H    4.019464   5.164918   5.877920   5.732703   3.924068
    20  H    5.998404   6.272595   5.473708   4.154301   6.932034
    21  H    5.970546   6.388564   5.800267   4.584948   6.791205
    22  H    3.036168   4.318501   5.360757   5.492298   2.573268
    23  C    3.926091   4.915017   5.084626   4.399710   4.394416
    24  H    4.347197   5.115005   5.044214   4.248858   4.955881
    25  H    4.218885   5.144280   5.161748   4.302133   4.781409
    26  H    4.711586   5.812554   6.116310   5.491627   4.984160
    27  B    1.570184   2.530104   2.947878   2.704382   2.338398
    28  B    2.803536   3.036807   2.547106   1.556248   3.815290
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.402801   0.000000
     8  H    4.276933   2.406286   0.000000
     9  N    4.624605   5.274058   4.829418   0.000000
    10  N    5.554393   4.683239   2.786172   3.535711   0.000000
    11  C    6.271581   5.257252   3.230075   3.815575   1.485744
    12  H    6.200283   5.559530   3.866737   3.051883   2.023474
    13  H    6.024177   4.725102   2.684210   4.264970   2.134528
    14  C    6.490778   5.916987   4.147095   3.861344   1.457154
    15  H    6.229607   5.875778   4.405733   4.009808   2.113785
    16  H    6.901950   6.582013   4.926601   3.495326   2.162046
    17  C    4.806505   5.925143   5.928357   1.470789   4.973469
    18  H    4.269879   5.442479   5.749466   2.134318   5.311234
    19  H    5.859148   6.862704   6.673083   2.120994   5.483433
    20  H    7.334645   6.211367   4.018234   4.712878   2.152669
    21  H    7.427423   6.609365   4.607361   4.930013   2.115340
    22  H    4.866139   6.332596   6.552591   2.128307   5.583834
    23  C    5.910082   6.141173   5.144471   1.467703   3.261801
    24  H    6.121256   6.023437   4.845375   2.191610   3.202823
    25  H    6.189748   6.219570   4.944088   2.078947   2.606530
    26  H    6.751460   7.176522   6.244574   2.141692   4.262203
    27  B    3.539873   4.037465   3.735798   1.442352   2.928183
    28  B    4.111170   3.537374   2.304641   2.758182   1.467246
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.078912   0.000000
    13  H    1.095118   1.780540   0.000000
    14  C    2.418096   2.685132   3.365612   0.000000
    15  H    3.380691   3.598692   4.223566   1.104507   0.000000
    16  H    2.640192   2.490804   3.704639   1.110667   1.794596
    17  C    5.113328   4.257832   5.432872   5.320331   5.425609
    18  H    5.368125   4.584173   5.469598   5.910403   6.051286
    19  H    5.394583   4.413658   5.768044   5.724579   5.956812
    20  H    1.096570   1.799631   1.788024   2.599750   3.673759
    21  H    2.770371   3.268309   3.681773   1.110171   1.786453
    22  H    5.940102   5.137925   6.323625   5.771122   5.678287
    23  C    3.138244   2.173575   3.798565   3.376858   3.854135
    24  H    2.596887   1.530560   3.086965   3.629793   4.335040
    25  H    2.730313   1.990331   3.617750   2.379481   2.889083
    26  H    4.060230   3.048865   4.761843   4.141544   4.580543
    27  B    3.627275   3.241598   3.937054   3.503067   3.450770
    28  B    2.390619   2.530466   2.615265   2.553651   2.743233
                   16         17         18         19         20
    16  H    0.000000
    17  C    4.872092   0.000000
    18  H    5.595986   1.095150   0.000000
    19  H    5.096456   1.097055   1.779172   0.000000
    20  H    2.764162   6.013769   6.347291   6.181364   0.000000
    21  H    1.774747   6.383020   6.965755   6.721840   2.515712
    22  H    5.335205   1.100829   1.776146   1.767458   6.829901
    23  C    2.712097   2.478026   3.190375   2.496825   3.812541
    24  H    3.085105   3.059874   3.475127   2.987897   3.263330
    25  H    1.629163   3.350108   4.099976   3.489611   3.256926
    26  H    3.271368   2.625098   3.492057   2.221491   4.573100
    27  B    3.567747   2.547886   2.808932   3.448821   4.624104
    28  B    3.058541   4.072892   4.239511   4.799843   3.369157
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.859715   0.000000
    23  C    4.294522   3.247265   0.000000
    24  H    4.407139   4.017070   1.115345   0.000000
    25  H    3.277951   3.941480   1.091640   1.742220   0.000000
    26  H    4.981131   3.267284   1.101109   1.803814   1.771206
    27  B    4.585342   2.938553   2.534673   3.025069   2.673231
    28  B    3.451383   4.627968   3.101937   3.174416   2.824188
                   26         27         28
    26  H    0.000000
    27  B    3.439711   0.000000
    28  B    4.183121   1.736493   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.232239   -0.027356    0.591195
      2          6           0       -2.606029   -1.264581    0.200091
      3          6           0       -1.666937   -2.259852   -0.352976
      4          6           0       -0.322060   -2.098485   -0.455171
      5          1           0       -2.996979    0.640079    0.994382
      6          1           0       -3.641992   -1.592056    0.276439
      7          1           0       -2.124181   -3.208674   -0.648898
      8          1           0        0.264612   -2.960993   -0.799019
      9          7           0       -0.439945    1.737982    0.064987
     10          7           0        1.872769   -0.931404    0.229256
     11          6           0        2.383631   -0.543155   -1.110788
     12          1           0        2.010481    0.461940   -1.231592
     13          1           0        1.966071   -1.192936   -1.887133
     14          6           0        2.631743   -0.262757    1.278146
     15          1           0        2.143394   -0.405209    2.258534
     16          1           0        2.767734    0.827118    1.113045
     17          6           0       -1.509086    2.674843   -0.312438
     18          1           0       -2.217243    2.220771   -1.013641
     19          1           0       -1.086342    3.573875   -0.777798
     20          1           0        3.478604   -0.576385   -1.159714
     21          1           0        3.652682   -0.693324    1.347242
     22          1           0       -2.072942    3.004579    0.573657
     23          6           0        0.906520    2.125393   -0.372161
     24          1           0        1.207053    1.756105   -1.380773
     25          1           0        1.623306    1.661955    0.308369
     26          1           0        1.059782    3.214975   -0.330177
     27          5           0       -0.722235    0.395608    0.510770
     28          5           0        0.406823   -0.884043    0.189629
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0489221      0.8667396      0.5474182
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       668.6884125476 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988810.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.686251657     A.U. after   15 cycles
             Convg  =    0.4339D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000356877    0.007605618   -0.011570576
      2        6           0.005303412   -0.000061244    0.005231243
      3        6          -0.004927763    0.001151348   -0.001284418
      4        6           0.005908840   -0.000322047    0.002589721
      5        1          -0.001027299    0.000583419    0.002181942
      6        1          -0.000886515   -0.002231429    0.000426408
      7        1           0.000798560   -0.000491961   -0.001680376
      8        1          -0.003279615   -0.002204531   -0.001105318
      9        7           0.003896034    0.007091225    0.012357940
     10        7          -0.001807715   -0.004302226   -0.000985044
     11        6          -0.001383887    0.017699659    0.007006722
     12        1           0.020431048   -0.012124665    0.008073880
     13        1           0.000492080    0.000246158   -0.000723818
     14        6           0.001069618    0.007679413   -0.003070748
     15        1           0.004158745   -0.005748064    0.002364478
     16        1           0.001667380    0.006693684    0.001122387
     17        6          -0.001945337    0.000195212   -0.003976434
     18        1           0.000531638   -0.000561298   -0.000881888
     19        1          -0.000348496    0.002204512    0.001767389
     20        1          -0.000978278    0.001192804    0.000139671
     21        1          -0.006683720   -0.002475091    0.001581455
     22        1           0.001747459   -0.000519924    0.002278836
     23        6           0.001558535    0.001717367   -0.006508137
     24        1          -0.018944432   -0.006393289   -0.010586234
     25        1          -0.004340004   -0.007121876   -0.003688603
     26        1          -0.001967201    0.001532880    0.003789257
     27        5           0.000811510   -0.018675169    0.001401683
     28        5          -0.000211473    0.007639515   -0.006251419
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020431048 RMS     0.005940650

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.013868910 RMS     0.002605594
 Search for a local minimum.
 Step number   8 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    7    8
 DE= -2.51D-02 DEPred=-5.64D-02 R= 4.44D-01
 Trust test= 4.44D-01 RLast= 6.98D+00 DXMaxT set to 1.73D+00
 ITU=  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00192   0.00389   0.00698   0.00766   0.00823
     Eigenvalues ---    0.01237   0.01291   0.01597   0.01772   0.01879
     Eigenvalues ---    0.01925   0.02001   0.02074   0.02628   0.02750
     Eigenvalues ---    0.03549   0.04028   0.04463   0.04914   0.05111
     Eigenvalues ---    0.06781   0.07095   0.07175   0.07331   0.07886
     Eigenvalues ---    0.08260   0.08449   0.08867   0.10188   0.10983
     Eigenvalues ---    0.11768   0.11838   0.12631   0.13855   0.14340
     Eigenvalues ---    0.15443   0.15699   0.15954   0.15990   0.16001
     Eigenvalues ---    0.16005   0.16069   0.16286   0.18829   0.18919
     Eigenvalues ---    0.20797   0.21380   0.21987   0.22941   0.23349
     Eigenvalues ---    0.24212   0.25311   0.29095   0.30095   0.30688
     Eigenvalues ---    0.31847   0.31857   0.31880   0.32267   0.33872
     Eigenvalues ---    0.34323   0.34982   0.35010   0.35035   0.35420
     Eigenvalues ---    0.35535   0.35622   0.36286   0.37225   0.37231
     Eigenvalues ---    0.37266   0.37769   0.38944   0.40613   0.42508
     Eigenvalues ---    0.45763   0.52923   0.65824
 RFO step:  Lambda=-8.14466661D-03 EMin= 1.92319171D-03
 Quartic linear search produced a step of  0.03701.
 Iteration  1 RMS(Cart)=  0.03569218 RMS(Int)=  0.01447988
 Iteration  2 RMS(Cart)=  0.00161477 RMS(Int)=  0.01401751
 Iteration  3 RMS(Cart)=  0.00007223 RMS(Int)=  0.01401739
 Iteration  4 RMS(Cart)=  0.00000206 RMS(Int)=  0.01401739
 Iteration  5 RMS(Cart)=  0.00000005 RMS(Int)=  0.01401739
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55176   0.00209  -0.00068   0.00730   0.00685   2.55862
    R2        2.06392  -0.00024   0.00007  -0.00008  -0.00002   2.06391
    R3        2.96722  -0.00204   0.00175  -0.02109  -0.01979   2.94743
    R4        2.78909  -0.00429  -0.00031  -0.00474  -0.00437   2.78472
    R5        2.05823   0.00059  -0.00002   0.00144   0.00142   2.05965
    R6        2.56695   0.00030  -0.00029   0.00223   0.00246   2.56941
    R7        2.06742  -0.00186   0.00025  -0.00527  -0.00502   2.06240
    R8        2.07555  -0.00378   0.00045  -0.00965  -0.00920   2.06635
    R9        2.94088   0.00014   0.00021   0.00545   0.00553   2.94641
   R10        2.77939  -0.00082   0.00010  -0.00471  -0.00461   2.77478
   R11        2.77356  -0.00242  -0.00001  -0.00761  -0.01070   2.76286
   R12        2.72565  -0.01102  -0.00020  -0.01255  -0.00754   2.71811
   R13        2.80765  -0.00053   0.00088   0.00190  -0.00972   2.79793
   R14        2.75362  -0.00128   0.00069  -0.00404  -0.00347   2.75015
   R15        2.77269  -0.00357  -0.00012   0.00081   0.00530   2.77799
   R16        2.03885   0.01251  -0.00151   0.04707   0.03617   2.07502
   R17        2.06947  -0.00079   0.00005  -0.00320  -0.00316   2.06632
   R18        2.07222  -0.00089   0.00042  -0.00221  -0.00179   2.07043
   R19        4.10746   0.00403   0.01509   0.08323   0.10649   4.21395
   R20        2.89234   0.01387   0.01569   0.10331   0.11348   3.00582
   R21        2.08722  -0.00744   0.00042  -0.02150  -0.02108   2.06613
   R22        2.09886  -0.00068   0.00081  -0.00262   0.00473   2.10359
   R23        2.09792  -0.00716   0.00119  -0.01806  -0.01687   2.08105
   R24        3.07867   0.00597   0.01503   0.07879   0.09263   3.17130
   R25        2.06953  -0.00085  -0.00007  -0.00203  -0.00210   2.06744
   R26        2.07313  -0.00273   0.00006  -0.00715  -0.00709   2.06604
   R27        2.08027  -0.00277   0.00043  -0.00672  -0.00629   2.07397
   R28        2.10770  -0.00135   0.00000  -0.01122  -0.02334   2.08435
   R29        2.06290  -0.00125   0.00088  -0.00190  -0.00030   2.06260
   R30        2.08079  -0.00384   0.00070  -0.01014  -0.00944   2.07135
   R31        3.28150  -0.00006  -0.00006  -0.00464   0.00449   3.28599
    A1        2.06350  -0.00196   0.00055  -0.00634  -0.00699   2.05652
    A2        2.09229  -0.00108   0.00156  -0.00254  -0.00373   2.08856
    A3        2.12663   0.00313  -0.00175   0.01284   0.00988   2.13652
    A4        2.15347   0.00113  -0.00049  -0.00141  -0.00176   2.15171
    A5        2.11586  -0.00142  -0.00015  -0.00125  -0.00148   2.11438
    A6        2.01386   0.00029   0.00065   0.00266   0.00324   2.01710
    A7        2.18712   0.00034  -0.00040  -0.00153  -0.00147   2.18565
    A8        2.00453   0.00030   0.00074   0.00145   0.00197   2.00651
    A9        2.09032  -0.00064  -0.00036   0.00021  -0.00040   2.08992
   A10        2.04778  -0.00076  -0.00018  -0.00043  -0.00046   2.04732
   A11        2.12379  -0.00107   0.00152  -0.00066   0.00039   2.12418
   A12        2.08558   0.00187  -0.00182   0.00482   0.00308   2.08866
   A13        2.00678  -0.00124   0.00072  -0.00056   0.00351   2.01029
   A14        2.12924  -0.00092   0.00195   0.00576   0.00924   2.13849
   A15        2.11445   0.00251   0.00237   0.01386   0.00509   2.11953
   A16        1.92861   0.00221  -0.00171   0.01499   0.03496   1.96357
   A17        1.88677   0.00130   0.00027   0.00726   0.00765   1.89443
   A18        2.12354  -0.00264   0.00237  -0.00279  -0.02262   2.10092
   A19        1.79826  -0.00262  -0.00015   0.00046  -0.00045   1.79781
   A20        1.93183   0.00073   0.00078  -0.00227  -0.00089   1.93094
   A21        1.95591  -0.00012   0.00008  -0.00913  -0.00923   1.94668
   A22        1.91931   0.00082   0.00020   0.00631   0.00930   1.92861
   A23        1.94829   0.00152  -0.00075   0.00345   0.00033   1.94862
   A24        1.90829  -0.00036  -0.00012   0.00132   0.00106   1.90936
   A25        2.57612  -0.00144   0.00035  -0.02483  -0.02505   2.55107
   A26        2.94207  -0.00445  -0.00009  -0.03534  -0.04602   2.89605
   A27        1.92779   0.00013   0.00079  -0.00753  -0.02951   1.89828
   A28        1.99002   0.00120   0.00064   0.00649   0.02717   2.01719
   A29        1.92392  -0.00203  -0.00087  -0.00634   0.00577   1.92968
   A30        1.88877  -0.00129   0.00124  -0.00240  -0.01324   1.87553
   A31        1.87689   0.00059  -0.00024   0.00443   0.00547   1.88236
   A32        1.85171   0.00143  -0.00158   0.00591   0.00416   1.85587
   A33        2.08317  -0.00077   0.00033  -0.00188  -0.01775   2.06543
   A34        1.95007   0.00053  -0.00043   0.00137   0.00094   1.95101
   A35        1.92916  -0.00077   0.00032  -0.00504  -0.00473   1.92443
   A36        1.93539   0.00002   0.00029  -0.00027   0.00003   1.93542
   A37        1.89374  -0.00042   0.00002  -0.00207  -0.00206   1.89168
   A38        1.88427  -0.00019   0.00000  -0.00025  -0.00025   1.88402
   A39        1.86853   0.00084  -0.00019   0.00655   0.00635   1.87489
   A40        1.96244  -0.00195  -0.00362  -0.01663  -0.01218   1.95025
   A41        2.01434  -0.00531  -0.00097  -0.02198  -0.02862   1.98572
   A42        1.88036  -0.00289   0.00051  -0.00439  -0.01921   1.86114
   A43        1.95792   0.00051  -0.00009  -0.00453   0.00511   1.96303
   A44        1.14626   0.00001   0.00015  -0.00079   0.00863   1.15488
   A45        2.34855   0.00158   0.00388   0.01948   0.00475   2.35329
   A46        1.81961   0.00657   0.00043   0.01482   0.02437   1.84398
   A47        1.90139   0.00033   0.00117   0.00538   0.00565   1.90704
   A48        1.88066   0.00161  -0.00109   0.01445   0.01599   1.89665
   A49        2.97834   0.00022  -0.00527  -0.00372   0.00723   2.98557
   A50        2.04288   0.00027  -0.00273   0.02133   0.01787   2.06075
   A51        2.02221  -0.00037   0.00013  -0.00283  -0.00537   2.01685
   A52        2.09604   0.00179  -0.00111   0.00142   0.00021   2.09625
   A53        2.04198  -0.00152  -0.00156  -0.00122  -0.00152   2.04047
   A54        1.92534   0.00014  -0.00011  -0.01059  -0.01237   1.91297
   A55        2.30287   0.00119   0.00213   0.00651   0.00860   2.31146
    D1       -3.13552  -0.00006   0.00135  -0.00803  -0.00675   3.14091
    D2        0.00642   0.00022   0.00129  -0.00857  -0.00701  -0.00059
    D3       -0.03502   0.00263  -0.00559   0.09955   0.09352   0.05850
    D4        3.10692   0.00292  -0.00566   0.09901   0.09326  -3.08300
    D5        2.44200  -0.00053  -0.00262  -0.09466  -0.09947   2.34253
    D6       -0.19057  -0.00430   0.00810  -0.13311  -0.12458  -0.31514
    D7       -0.74221   0.00214  -0.01006   0.01644   0.00515  -0.73706
    D8        2.90841  -0.00163   0.00067  -0.02200  -0.01996   2.88845
    D9        0.07998  -0.00011   0.00070  -0.01836  -0.01725   0.06273
   D10       -3.11485  -0.00015  -0.00007  -0.01532  -0.01493  -3.12978
   D11       -3.06194  -0.00038   0.00076  -0.01785  -0.01701  -3.07895
   D12        0.02641  -0.00042   0.00000  -0.01481  -0.01468   0.01173
   D13        3.04217   0.00002  -0.00166  -0.00332  -0.00483   3.03734
   D14        0.14508  -0.00042   0.00117  -0.02125  -0.01958   0.12550
   D15       -0.04376   0.00003  -0.00088  -0.00653  -0.00732  -0.05108
   D16       -2.94086  -0.00041   0.00195  -0.02446  -0.02207  -2.96292
   D17        2.95377  -0.00039  -0.00084   0.01190   0.01065   2.96442
   D18       -0.33961  -0.00137   0.00168  -0.01810  -0.01625  -0.35587
   D19        0.06183  -0.00046   0.00187  -0.00567  -0.00395   0.05789
   D20        3.05164  -0.00145   0.00439  -0.03568  -0.03085   3.02079
   D21        2.00679   0.00033   0.00403   0.01637   0.01832   2.02511
   D22       -0.10396   0.00103   0.00408   0.02155   0.02355  -0.08040
   D23       -2.17340   0.00046   0.00394   0.01679   0.01866  -2.15475
   D24       -0.86546  -0.00149  -0.00843  -0.06248  -0.06882  -0.93428
   D25       -2.97620  -0.00078  -0.00838  -0.05730  -0.06360  -3.03980
   D26        1.23754  -0.00135  -0.00852  -0.06205  -0.06849   1.16905
   D27       -2.35889  -0.00156  -0.00525  -0.03637  -0.03921  -2.39810
   D28       -1.56284   0.00288  -0.00469  -0.02822  -0.03902  -1.60186
   D29        2.69595  -0.00025  -0.00502  -0.03088  -0.04025   2.65570
   D30        0.62890  -0.00069  -0.00396  -0.04318  -0.05055   0.57836
   D31        0.51585  -0.00033   0.00695   0.04040   0.04761   0.56346
   D32        1.31190   0.00410   0.00751   0.04856   0.04780   1.35970
   D33       -0.71249   0.00097   0.00717   0.04589   0.04657  -0.66592
   D34       -2.77954   0.00054   0.00824   0.03359   0.03627  -2.74327
   D35       -0.00972  -0.00118   0.01325   0.00116   0.01342   0.00370
   D36        2.60037   0.00208   0.00219   0.04037   0.03835   2.63872
   D37       -2.86559  -0.00249   0.00060  -0.08021  -0.07891  -2.94450
   D38       -0.25551   0.00076  -0.01046  -0.04100  -0.05398  -0.30948
   D39       -1.29817   0.00019  -0.00184   0.00556   0.01370  -1.28447
   D40        2.93388   0.00033  -0.00234  -0.00099   0.00353   2.93741
   D41        0.79861   0.00035  -0.00279   0.00536   0.00923   0.80784
   D42        1.06492  -0.00042   0.00019   0.02069   0.01982   1.08474
   D43       -0.98621  -0.00027  -0.00031   0.01414   0.00965  -0.97656
   D44       -3.12149  -0.00025  -0.00076   0.02049   0.01535  -3.10614
   D45        2.96473   0.00129   0.00592   0.02669   0.03322   2.99795
   D46        0.83353   0.00202   0.00335   0.03089   0.05391   0.88744
   D47       -1.24675   0.00083   0.00558   0.02349   0.02525  -1.22149
   D48        0.72460  -0.00053   0.00504   0.00212   0.00572   0.73031
   D49       -1.40660   0.00020   0.00247   0.00632   0.02640  -1.38020
   D50        2.79631  -0.00099   0.00471  -0.00108  -0.00225   2.79406
   D51        1.39299  -0.00250   0.00079  -0.04704  -0.04972   1.34327
   D52       -1.55678  -0.00105  -0.00190  -0.00704  -0.01268  -1.56946
   D53       -2.63188  -0.00025   0.00068  -0.01943  -0.01039  -2.64227
   D54        0.70153   0.00120  -0.00202   0.02057   0.02666   0.72819
   D55        0.03581  -0.00155  -0.00506  -0.05253  -0.05622  -0.02041
   D56       -1.07031   0.00161   0.00626   0.11285   0.11501  -0.95531
   D57        2.09576  -0.00173  -0.00415  -0.05204  -0.05323   2.04253
   D58        0.98963   0.00143   0.00717   0.11335   0.11800   1.10763
   D59       -2.06620  -0.00061  -0.00467  -0.04370  -0.04519  -2.11138
   D60        3.11086   0.00255   0.00664   0.12168   0.12604  -3.04628
   D61       -0.95947   0.00277   0.00321   0.03274   0.03130  -0.92818
   D62        0.78726   0.00021   0.00528   0.03384   0.01686   0.80412
   D63        2.38256   0.00191   0.00235   0.04594   0.04674   2.42929
   D64        0.53260   0.00124   0.00191  -0.01364  -0.05588   0.47671
   D65       -1.61991   0.00120  -0.00036  -0.00656  -0.02614  -1.64605
   D66        2.65335   0.00043   0.00008  -0.01349  -0.02823   2.62512
   D67       -1.17303  -0.00012   0.11398   0.00881  -0.00875  -1.18178
   D68        1.97917  -0.00167   0.11204  -0.02336   0.05482   2.03399
   D69        0.10869  -0.00058   0.11622  -0.00632   0.05959   0.16828
   D70       -0.16938   0.00242   0.11267  -0.00356   0.08495  -0.08442
   D71       -2.18801  -0.00180   0.11160  -0.02305   0.05889  -2.12912
   D72        0.35637   0.00368  -0.00652   0.09010   0.08361   0.43998
   D73       -2.96736   0.00215  -0.00416   0.05277   0.04930  -2.91806
   D74       -2.25972   0.00028   0.00477   0.04431   0.05254  -2.20718
   D75        0.69973  -0.00125   0.00713   0.00699   0.01824   0.71797
         Item               Value     Threshold  Converged?
 Maximum Force            0.013869     0.000450     NO 
 RMS     Force            0.002606     0.000300     NO 
 Maximum Displacement     0.155920     0.001800     NO 
 RMS     Displacement     0.036022     0.001200     NO 
 Predicted change in Energy=-4.334359D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.120617   -0.520257    0.333649
      2          6           0       -0.174718   -0.075397    1.611297
      3          6           0        1.023646    0.228621    2.413183
      4          6           0        2.304884    0.170614    1.961769
      5          1           0       -1.065135   -0.718441   -0.177671
      6          1           0       -1.129147    0.080728    2.113905
      7          1           0        0.823002    0.567473    3.431031
      8          1           0        3.090924    0.519290    2.637220
      9          7           0        1.421476   -2.031817   -1.062838
     10          7           0        4.031720    0.106804    0.043234
     11          6           0        4.811628   -1.073527    0.479976
     12          1           0        4.341175   -1.898394   -0.071377
     13          1           0        4.709112   -1.225784    1.557908
     14          6           0        4.348321    0.510844   -1.318553
     15          1           0        3.641774    1.285393   -1.628849
     16          1           0        4.311803   -0.299381   -2.081015
     17          6           0        0.334440   -3.007027   -1.215731
     18          1           0       -0.086265   -3.300892   -0.249514
     19          1           0        0.699962   -3.905441   -1.720269
     20          1           0        5.872514   -0.970952    0.226232
     21          1           0        5.361862    0.938497   -1.369389
     22          1           0       -0.478329   -2.594486   -1.827058
     23          6           0        2.737450   -2.493183   -1.502065
     24          1           0        3.335857   -2.958274   -0.700695
     25          1           0        3.293909   -1.605301   -1.807607
     26          1           0        2.677720   -3.180269   -2.354008
     27          5           0        1.263371   -0.806617   -0.326108
     28          5           0        2.633429   -0.077271    0.457899
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353962   0.000000
     3  C    2.488899   1.473609   0.000000
     4  C    3.001855   2.516302   1.359673   0.000000
     5  H    1.092172   2.099227   3.460124   4.089578   0.000000
     6  H    2.132517   1.089919   2.178522   3.438574   2.427775
     7  H    3.415751   2.172593   1.091373   2.124195   4.270992
     8  H    4.086697   3.474275   2.099600   1.093466   5.169953
     9  N    2.571583   3.677827   4.165402   3.844393   2.948170
    10  N    4.209448   4.492899   3.831449   2.582017   5.167955
    11  C    4.965336   5.209587   4.447660   3.166601   5.924097
    12  H    4.687313   5.152476   4.658673   3.544145   5.534598
    13  H    5.032183   5.017772   4.053326   2.809510   6.050749
    14  C    4.874869   5.420847   5.005893   3.879678   5.667297
    15  H    4.611654   5.188054   4.930454   3.990306   5.317543
    16  H    5.052300   5.814827   5.593619   4.537921   5.719247
    17  C    2.965077   4.104362   4.910544   4.906787   2.876457
    18  H    2.841336   3.724816   4.558434   4.760117   2.762679
    19  H    4.043687   5.151081   5.854970   5.722535   3.956279
    20  H    6.011014   6.268130   5.452821   4.128347   6.953983
    21  H    5.923333   6.369159   5.799301   4.585997   6.743287
    22  H    3.016461   4.273204   5.310886   5.454105   2.566001
    23  C    3.928210   4.900963   5.067002   4.391022   4.400384
    24  H    4.354425   5.097100   5.019847   4.235749   4.965797
    25  H    4.173882   5.104987   5.131514   4.282551   4.737560
    26  H    4.704238   5.787942   6.089548   5.476619   4.980562
    27  B    1.559713   2.521175   2.938180   2.697056   2.334898
    28  B    2.792212   3.035791   2.551100   1.559171   3.807155
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.404709   0.000000
     8  H    4.274950   2.403316   0.000000
     9  N    4.589142   5.225834   4.794334   0.000000
    10  N    5.560837   4.688844   2.789983   3.551123   0.000000
    11  C    6.268559   5.225968   3.186156   3.846002   1.480602
    12  H    6.214243   5.543006   3.839899   3.086332   2.032171
    13  H    6.008442   4.671853   2.613184   4.280953   2.128119
    14  C    6.478381   5.915203   4.150814   3.885478   1.455317
    15  H    6.182322   5.836375   4.369175   4.031622   2.082544
    16  H    6.880827   6.580716   4.941914   3.520229   2.180795
    17  C    4.771037   5.882868   5.905789   1.468351   4.995079
    18  H    4.255432   5.416403   5.746438   2.131978   5.353120
    19  H    5.825468   6.823342   6.654522   2.112644   5.505331
    20  H    7.327524   6.175360   3.971263   4.753828   2.140928
    21  H    7.416354   6.616868   4.624479   4.944025   2.111041
    22  H    4.807445   6.272077   6.508836   2.123649   5.579920
    23  C    5.886496   6.112951   5.131629   1.462042   3.289835
    24  H    6.090466   5.984689   4.826503   2.157389   3.229917
    25  H    6.146900   6.186248   4.930678   2.059758   2.627030
    26  H    6.714803   7.138083   6.226542   2.136401   4.287765
    27  B    3.530607   4.024692   3.725492   1.438362   2.938453
    28  B    4.113916   3.540178   2.305348   2.757122   1.470050
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098054   0.000000
    13  H    1.093448   1.800653   0.000000
    14  C    2.441227   2.712919   3.379360   0.000000
    15  H    3.373455   3.612669   4.195312   1.093351   0.000000
    16  H    2.721728   2.568336   3.775956   1.113170   1.779017
    17  C    5.163240   4.311907   5.477559   5.338279   5.434518
    18  H    5.429794   4.647684   5.528878   5.944554   6.069172
    19  H    5.455879   4.472753   5.830977   5.742427   5.967191
    20  H    1.095623   1.814861   1.786563   2.627783   3.675407
    21  H    2.787678   3.282467   3.698549   1.101244   1.773798
    22  H    5.968196   5.176349   6.343571   5.761788   5.662861
    23  C    3.200956   2.229927   3.854502   3.413614   3.887352
    24  H    2.669112   1.590614   3.160481   3.666281   4.354740
    25  H    2.796300   2.048699   3.670631   2.414339   2.917032
    26  H    4.125941   3.101723   4.821789   4.181792   4.625731
    27  B    3.648444   3.275629   3.949475   3.498223   3.424973
    28  B    2.395320   2.552061   2.614873   2.538210   2.688518
                   16         17         18         19         20
    16  H    0.000000
    17  C    4.888709   0.000000
    18  H    5.630849   1.094040   0.000000
    19  H    5.116561   1.093304   1.773909   0.000000
    20  H    2.865347   6.074135   6.415762   6.257427   0.000000
    21  H    1.772394   6.392632   6.993470   6.732025   2.540230
    22  H    5.317647   1.097500   1.772390   1.765893   6.869139
    23  C    2.761619   2.473960   3.192906   2.488663   3.890093
    24  H    3.150788   3.045676   3.468699   2.980704   3.353099
    25  H    1.678180   3.327703   4.090019   3.467972   3.344863
    26  H    3.323291   2.610871   3.476070   2.199779   4.663199
    27  B    3.553861   2.548754   2.837039   3.444391   4.645029
    28  B    3.051615   4.082873   4.276552   4.810155   3.368086
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.840999   0.000000
    23  C    4.322218   3.233747   0.000000
    24  H    4.442598   3.993627   1.102993   0.000000
    25  H    3.307473   3.899826   1.091483   1.748585   0.000000
    26  H    5.013813   3.252917   1.096112   1.793284   1.777291
    27  B    4.575094   2.912533   2.529880   3.010838   2.637389
    28  B    3.437311   4.608735   3.112701   3.183697   2.811339
                   26         27         28
    26  H    0.000000
    27  B    3.427388   0.000000
    28  B    4.187764   1.738871   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.201661   -0.137944    0.662547
      2          6           0       -2.537302   -1.367963    0.206903
      3          6           0       -1.564180   -2.306531   -0.379313
      4          6           0       -0.224758   -2.091665   -0.471456
      5          1           0       -2.995528    0.485377    1.079781
      6          1           0       -3.565739   -1.725641    0.254947
      7          1           0       -1.984324   -3.256897   -0.713045
      8          1           0        0.391444   -2.916709   -0.839242
      9          7           0       -0.530791    1.708707    0.021367
     10          7           0        1.925260   -0.847380    0.232809
     11          6           0        2.423438   -0.477770   -1.111583
     12          1           0        2.022769    0.534620   -1.253896
     13          1           0        2.025495   -1.157262   -1.870241
     14          6           0        2.631467   -0.152706    1.298945
     15          1           0        2.124121   -0.354090    2.246290
     16          1           0        2.703603    0.952474    1.187050
     17          6           0       -1.643868    2.603022   -0.321147
     18          1           0       -2.333655    2.138798   -1.032213
     19          1           0       -1.264077    3.528141   -0.762990
     20          1           0        3.518270   -0.488497   -1.151783
     21          1           0        3.664921   -0.523490    1.383969
     22          1           0       -2.215523    2.877206    0.574699
     23          6           0        0.792651    2.178982   -0.384725
     24          1           0        1.103105    1.826022   -1.382539
     25          1           0        1.507359    1.744839    0.316737
     26          1           0        0.880045    3.270845   -0.343982
     27          5           0       -0.735293    0.369819    0.505559
     28          5           0        0.455635   -0.859734    0.199682
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0469989      0.8638567      0.5491473
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       668.5821938424 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988664.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.692451073     A.U. after   12 cycles
             Convg  =    0.8326D-08             -V/T =  2.0098
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.003986662    0.001631423   -0.003889190
      2        6           0.004703513   -0.000394408    0.001399813
      3        6          -0.002829556   -0.000169639   -0.002360065
      4        6           0.002929002   -0.000983545    0.000072650
      5        1          -0.000818609    0.001005262    0.001398105
      6        1          -0.000350807   -0.000734811   -0.000502071
      7        1           0.000427684    0.000347346   -0.000172714
      8        1          -0.001103183   -0.000817414    0.000696247
      9        7          -0.001660161    0.009736765    0.008502996
     10        7          -0.008369794   -0.003770862    0.000917987
     11        6          -0.005931284    0.009484001   -0.003930034
     12        1           0.024233021   -0.004813169    0.013673718
     13        1          -0.000019420   -0.000628189   -0.000333203
     14        6           0.000004161    0.002123232   -0.002283911
     15        1           0.001104051    0.000023351   -0.001379282
     16        1           0.001789619    0.004700312    0.004069791
     17        6          -0.001366775    0.001382706   -0.001439096
     18        1           0.000036578   -0.000570685    0.000146365
     19        1          -0.000183678    0.000035046    0.000544889
     20        1          -0.000165163   -0.000127204   -0.000162114
     21        1          -0.001766657   -0.000751520    0.001429908
     22        1           0.000135954   -0.000223235    0.000981389
     23        6           0.000120648    0.007003308   -0.003866358
     24        1          -0.010847465   -0.007912148   -0.006260740
     25        1          -0.000882626   -0.008205953   -0.003732076
     26        1          -0.001755184    0.000441274    0.001205494
     27        5           0.004201595   -0.012050369   -0.001157388
     28        5           0.002351199    0.004239123   -0.003571111
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.024233021 RMS     0.004781579

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.011400703 RMS     0.001944050
 Search for a local minimum.
 Step number   9 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    8    9
 DE= -6.20D-03 DEPred=-4.33D-03 R= 1.43D+00
 SS=  1.41D+00  RLast= 4.83D-01 DXNew= 2.9057D+00 1.4483D+00
 Trust test= 1.43D+00 RLast= 4.83D-01 DXMaxT set to 1.73D+00
 ITU=  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00190   0.00382   0.00674   0.00758   0.00811
     Eigenvalues ---    0.01080   0.01466   0.01596   0.01783   0.01885
     Eigenvalues ---    0.01950   0.02011   0.02066   0.02618   0.02784
     Eigenvalues ---    0.03600   0.03849   0.04408   0.04845   0.05079
     Eigenvalues ---    0.06247   0.06931   0.07149   0.07333   0.07658
     Eigenvalues ---    0.08089   0.08473   0.09123   0.10080   0.10547
     Eigenvalues ---    0.11251   0.12003   0.12324   0.13389   0.14364
     Eigenvalues ---    0.15398   0.15712   0.15865   0.15991   0.16000
     Eigenvalues ---    0.16015   0.16065   0.16210   0.18793   0.19078
     Eigenvalues ---    0.20353   0.21411   0.21964   0.22829   0.23920
     Eigenvalues ---    0.24850   0.25987   0.30064   0.30260   0.30915
     Eigenvalues ---    0.31853   0.31870   0.31907   0.32895   0.33940
     Eigenvalues ---    0.34464   0.34989   0.35010   0.35343   0.35434
     Eigenvalues ---    0.35551   0.36178   0.36301   0.37225   0.37232
     Eigenvalues ---    0.37408   0.37710   0.39128   0.40473   0.43653
     Eigenvalues ---    0.45775   0.52235   0.65587
 RFO step:  Lambda=-6.39790052D-03 EMin= 1.90398499D-03
 Quartic linear search produced a step of  0.93051.
 Iteration  1 RMS(Cart)=  0.04986165 RMS(Int)=  0.01649312
 Iteration  2 RMS(Cart)=  0.00629915 RMS(Int)=  0.00594511
 Iteration  3 RMS(Cart)=  0.00084132 RMS(Int)=  0.00588081
 Iteration  4 RMS(Cart)=  0.00006222 RMS(Int)=  0.00588068
 Iteration  5 RMS(Cart)=  0.00000328 RMS(Int)=  0.00588068
 Iteration  6 RMS(Cart)=  0.00000018 RMS(Int)=  0.00588068
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55862  -0.00109   0.00638  -0.00205   0.00405   2.56267
    R2        2.06391  -0.00013  -0.00001   0.00006   0.00005   2.06395
    R3        2.94743   0.00141  -0.01841   0.00973  -0.00915   2.93828
    R4        2.78472  -0.00275  -0.00407  -0.00753  -0.01136   2.77336
    R5        2.05965  -0.00003   0.00132  -0.00088   0.00044   2.06009
    R6        2.56941  -0.00024   0.00229   0.00105   0.00388   2.57329
    R7        2.06240  -0.00013  -0.00468  -0.00006  -0.00474   2.05766
    R8        2.06635  -0.00063  -0.00856  -0.00070  -0.00926   2.05709
    R9        2.94641  -0.00082   0.00514  -0.00504   0.00052   2.94693
   R10        2.77478   0.00058  -0.00429  -0.00173  -0.00602   2.76877
   R11        2.76286   0.00324  -0.00995   0.01426   0.00551   2.76837
   R12        2.71811  -0.01140  -0.00702  -0.03078  -0.04113   2.67698
   R13        2.79793   0.00108  -0.00904   0.00042  -0.00860   2.78933
   R14        2.75015   0.00024  -0.00323  -0.00317  -0.00437   2.74578
   R15        2.77799  -0.00528   0.00493  -0.01895  -0.01688   2.76112
   R16        2.07502   0.00000   0.03366  -0.01815   0.01958   2.09460
   R17        2.06632  -0.00023  -0.00294  -0.00101  -0.00394   2.06238
   R18        2.07043  -0.00014  -0.00167  -0.00111  -0.00278   2.06765
   R19        4.21395   0.00447   0.09909   0.08730   0.20397   4.41792
   R20        3.00582   0.01083   0.10560   0.10398   0.20812   3.21395
   R21        2.06613  -0.00031  -0.01962   0.00389  -0.01573   2.05040
   R22        2.10359  -0.00220   0.00440  -0.01169  -0.00601   2.09758
   R23        2.08105  -0.00198  -0.01570  -0.00623  -0.02192   2.05913
   R24        3.17130   0.00355   0.08619   0.07262   0.15790   3.32920
   R25        2.06744   0.00026  -0.00195   0.00285   0.00090   2.06834
   R26        2.06604  -0.00034  -0.00660   0.00114  -0.00546   2.06058
   R27        2.07397  -0.00073  -0.00585  -0.00226  -0.00811   2.06586
   R28        2.08435   0.00408  -0.02172   0.00983  -0.03889   2.04547
   R29        2.06260  -0.00265  -0.00028  -0.01114  -0.01246   2.05014
   R30        2.07135  -0.00112  -0.00879  -0.00485  -0.01363   2.05772
   R31        3.28599  -0.00135   0.00418  -0.01606  -0.01713   3.26886
    A1        2.05652  -0.00059  -0.00650  -0.00240  -0.00981   2.04671
    A2        2.08856  -0.00265  -0.00347  -0.01557  -0.02383   2.06472
    A3        2.13652   0.00321   0.00920   0.01886   0.02687   2.16338
    A4        2.15171   0.00150  -0.00164   0.00346  -0.00016   2.15155
    A5        2.11438  -0.00158  -0.00137  -0.00633  -0.00672   2.10766
    A6        2.01710   0.00008   0.00301   0.00287   0.00686   2.02396
    A7        2.18565   0.00098  -0.00137   0.00338   0.00098   2.18663
    A8        2.00651  -0.00005   0.00183   0.00014   0.00248   2.00899
    A9        2.08992  -0.00093  -0.00037  -0.00391  -0.00376   2.08617
   A10        2.04732  -0.00066  -0.00043  -0.00495  -0.00497   2.04235
   A11        2.12418  -0.00117   0.00037  -0.00530  -0.00553   2.11865
   A12        2.08866   0.00181   0.00286   0.00826   0.01133   2.09999
   A13        2.01029   0.00108   0.00327   0.00721   0.00645   2.01674
   A14        2.13849  -0.00220   0.00860  -0.01293  -0.00849   2.13000
   A15        2.11953   0.00121   0.00473   0.00973   0.01435   2.13389
   A16        1.96357  -0.00152   0.03253  -0.00311   0.03076   1.99432
   A17        1.89443   0.00160   0.00712   0.01939   0.02428   1.91871
   A18        2.10092   0.00096  -0.02105   0.02030  -0.00119   2.09973
   A19        1.79781   0.00109  -0.00042   0.02493   0.03980   1.83761
   A20        1.93094  -0.00030  -0.00082  -0.00480  -0.00966   1.92128
   A21        1.94668   0.00014  -0.00858   0.00463  -0.00830   1.93839
   A22        1.92861  -0.00139   0.00865  -0.01352  -0.00694   1.92167
   A23        1.94862   0.00023   0.00031  -0.00952  -0.01563   1.93299
   A24        1.90936   0.00022   0.00099  -0.00099   0.00167   1.91102
   A25        2.55107  -0.00390  -0.02331  -0.06106  -0.10854   2.44253
   A26        2.89605  -0.00481  -0.04282  -0.06313  -0.12025   2.77580
   A27        1.89828   0.00258  -0.02746   0.02866   0.00071   1.89899
   A28        2.01719  -0.00108   0.02528  -0.02026   0.00682   2.02401
   A29        1.92968  -0.00179   0.00536  -0.01296  -0.00820   1.92148
   A30        1.87553  -0.00076  -0.01232   0.00641  -0.00722   1.86831
   A31        1.88236  -0.00034   0.00509  -0.00109   0.00412   1.88649
   A32        1.85587   0.00139   0.00387  -0.00005   0.00383   1.85970
   A33        2.06543  -0.00044  -0.01652  -0.01398  -0.03417   2.03126
   A34        1.95101   0.00008   0.00087  -0.00191  -0.00104   1.94996
   A35        1.92443   0.00019  -0.00440   0.00357  -0.00085   1.92358
   A36        1.93542   0.00037   0.00002   0.00425   0.00427   1.93969
   A37        1.89168  -0.00053  -0.00192  -0.00511  -0.00704   1.88464
   A38        1.88402  -0.00032  -0.00024  -0.00410  -0.00433   1.87969
   A39        1.87489   0.00018   0.00591   0.00315   0.00904   1.88393
   A40        1.95025  -0.00019  -0.01134   0.00905  -0.00269   1.94756
   A41        1.98572  -0.00283  -0.02663   0.00092  -0.00239   1.98333
   A42        1.86114  -0.00107  -0.01788   0.01145  -0.00786   1.85328
   A43        1.96303  -0.00037   0.00476  -0.01661  -0.01551   1.94753
   A44        1.15488  -0.00091   0.00803  -0.01166   0.00388   1.15876
   A45        2.35329   0.00082   0.00442   0.00810   0.01464   2.36794
   A46        1.84398   0.00420   0.02268   0.00311   0.01076   1.85474
   A47        1.90704  -0.00024   0.00526  -0.00182  -0.00430   1.90274
   A48        1.89665   0.00076   0.01488   0.00493   0.02225   1.91890
   A49        2.98557   0.00055   0.00673  -0.00110   0.00394   2.98951
   A50        2.06075  -0.00120   0.01663   0.00429   0.02449   2.08524
   A51        2.01685   0.00095  -0.00499   0.00756   0.00000   2.01685
   A52        2.09625   0.00109   0.00019  -0.00850  -0.01026   2.08599
   A53        2.04047  -0.00075  -0.00141  -0.00073  -0.00224   2.03823
   A54        1.91297  -0.00029  -0.01151  -0.00711  -0.02090   1.89207
   A55        2.31146   0.00094   0.00800   0.00433   0.01315   2.32461
    D1        3.14091   0.00031  -0.00628   0.01644   0.01115  -3.13112
    D2       -0.00059   0.00026  -0.00652   0.01024   0.00459   0.00400
    D3        0.05850   0.00070   0.08702  -0.00072   0.08509   0.14359
    D4       -3.08300   0.00066   0.08678  -0.00691   0.07853  -3.00447
    D5        2.34253   0.00039  -0.09256  -0.01516  -0.10759   2.23494
    D6       -0.31514  -0.00169  -0.11592  -0.01963  -0.13507  -0.45021
    D7       -0.73706   0.00095   0.00479  -0.03231  -0.02688  -0.76394
    D8        2.88845  -0.00113  -0.01857  -0.03678  -0.05436   2.83409
    D9        0.06273   0.00003  -0.01606   0.00217  -0.01448   0.04824
   D10       -3.12978  -0.00010  -0.01389  -0.00681  -0.02091   3.13249
   D11       -3.07895   0.00007  -0.01582   0.00804  -0.00821  -3.08716
   D12        0.01173  -0.00006  -0.01366  -0.00093  -0.01464  -0.00291
   D13        3.03734   0.00019  -0.00449   0.00799   0.00410   3.04144
   D14        0.12550   0.00005  -0.01822   0.01669  -0.00149   0.12401
   D15       -0.05108   0.00031  -0.00681   0.01724   0.01061  -0.04047
   D16       -2.96292   0.00017  -0.02053   0.02594   0.00502  -2.95791
   D17        2.96442  -0.00043   0.00991  -0.01483  -0.00417   2.96025
   D18       -0.35587  -0.00077  -0.01512  -0.03130  -0.04505  -0.40091
   D19        0.05789  -0.00024  -0.00367  -0.00418  -0.00776   0.05013
   D20        3.02079  -0.00059  -0.02871  -0.02065  -0.04864   2.97215
   D21        2.02511   0.00001   0.01705  -0.00469   0.01254   2.03765
   D22       -0.08040   0.00049   0.02192   0.00060   0.02270  -0.05770
   D23       -2.15475  -0.00008   0.01736  -0.00828   0.00926  -2.14549
   D24       -0.93428  -0.00072  -0.06404  -0.03017  -0.09439  -1.02867
   D25       -3.03980  -0.00024  -0.05918  -0.02487  -0.08423  -3.12402
   D26        1.16905  -0.00081  -0.06373  -0.03375  -0.09767   1.07137
   D27       -2.39810  -0.00109  -0.03648  -0.00240  -0.03193  -2.43003
   D28       -1.60186   0.00318  -0.03631   0.01669  -0.02637  -1.62823
   D29        2.65570   0.00028  -0.03745   0.00510  -0.03321   2.62249
   D30        0.57836   0.00024  -0.04703   0.00124  -0.04659   0.53177
   D31        0.56346  -0.00076   0.04430   0.02018   0.07265   0.63611
   D32        1.35970   0.00351   0.04448   0.03927   0.07821   1.43791
   D33       -0.66592   0.00061   0.04333   0.02768   0.07137  -0.59455
   D34       -2.74327   0.00058   0.03375   0.02382   0.05799  -2.68527
   D35        0.00370  -0.00016   0.01248   0.00122   0.01322   0.01692
   D36        2.63872   0.00193   0.03568   0.01068   0.04524   2.68396
   D37       -2.94450  -0.00089  -0.07342  -0.02536  -0.09985  -3.04436
   D38       -0.30948   0.00120  -0.05023  -0.01590  -0.06784  -0.37732
   D39       -1.28447  -0.00197   0.01274  -0.02004  -0.00546  -1.28993
   D40        2.93741  -0.00081   0.00329  -0.01579  -0.01482   2.92259
   D41        0.80784  -0.00099   0.00859  -0.01436  -0.00467   0.80317
   D42        1.08474  -0.00050   0.01844   0.02399   0.04765   1.13239
   D43       -0.97656   0.00066   0.00898   0.02824   0.03829  -0.93828
   D44       -3.10614   0.00048   0.01428   0.02967   0.04844  -3.05770
   D45        2.99795   0.00112   0.03091   0.02212   0.05403   3.05198
   D46        0.88744   0.00088   0.05016   0.00578   0.05823   0.94567
   D47       -1.22149   0.00122   0.02350   0.03062   0.05468  -1.16682
   D48        0.73031  -0.00065   0.00532  -0.02543  -0.01986   0.71045
   D49       -1.38020  -0.00090   0.02457  -0.04177  -0.01566  -1.39586
   D50        2.79406  -0.00056  -0.00210  -0.01694  -0.01922   2.77484
   D51        1.34327  -0.00104  -0.04627  -0.03698  -0.08553   1.25773
   D52       -1.56946  -0.00037  -0.01180  -0.01422  -0.02700  -1.59646
   D53       -2.64227  -0.00068  -0.00967  -0.00099  -0.01097  -2.65325
   D54        0.72819  -0.00001   0.02481   0.02177   0.04755   0.77574
   D55       -0.02041  -0.00060  -0.05232  -0.04879  -0.08805  -0.10846
   D56       -0.95531   0.00232   0.10701   0.14629   0.23873  -0.71658
   D57        2.04253  -0.00099  -0.04953  -0.04697  -0.08058   1.96195
   D58        1.10763   0.00193   0.10980   0.14811   0.24620   1.35383
   D59       -2.11138  -0.00152  -0.04205  -0.06428  -0.09374  -2.20512
   D60       -3.04628   0.00140   0.11728   0.13081   0.23305  -2.81324
   D61       -0.92818   0.00318   0.02912   0.05069   0.06222  -0.86596
   D62        0.80412   0.00173   0.01569   0.05644   0.05556   0.85968
   D63        2.42929   0.00163   0.04349   0.04918   0.08662   2.51591
   D64        0.47671   0.00160  -0.05200   0.03043  -0.02209   0.45463
   D65       -1.64605  -0.00044  -0.02432   0.00200  -0.02205  -1.66810
   D66        2.62512  -0.00036  -0.02626   0.00025  -0.02522   2.59990
   D67       -1.18178  -0.00273  -0.00814  -0.01783  -0.03081  -1.21260
   D68        2.03399  -0.00131   0.05101  -0.03806   0.01732   2.05131
   D69        0.16828  -0.00133   0.05545  -0.04175   0.01671   0.18499
   D70       -0.08442   0.00034   0.07905  -0.04659   0.01855  -0.06587
   D71       -2.12912  -0.00195   0.05480  -0.04850   0.00652  -2.12260
   D72        0.43998   0.00197   0.07780   0.03480   0.11235   0.55232
   D73       -2.91806   0.00128   0.04588   0.01379   0.05883  -2.85923
   D74       -2.20718   0.00053   0.04889   0.02633   0.07456  -2.13262
   D75        0.71797  -0.00017   0.01697   0.00531   0.02104   0.73901
         Item               Value     Threshold  Converged?
 Maximum Force            0.011401     0.000450     NO 
 RMS     Force            0.001944     0.000300     NO 
 Maximum Displacement     0.215279     0.001800     NO 
 RMS     Displacement     0.051549     0.001200     NO 
 Predicted change in Energy=-4.871820D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.117834   -0.456810    0.273769
      2          6           0       -0.169059   -0.075091    1.574034
      3          6           0        1.026569    0.176860    2.386956
      4          6           0        2.310585    0.114604    1.937813
      5          1           0       -1.069066   -0.607924   -0.241220
      6          1           0       -1.126234    0.068348    2.075708
      7          1           0        0.831199    0.485654    3.412677
      8          1           0        3.092315    0.420103    2.631024
      9          7           0        1.425771   -2.060232   -1.006194
     10          7           0        4.025332    0.096838    0.019615
     11          6           0        4.840503   -1.035506    0.501301
     12          1           0        4.455096   -1.923548   -0.038541
     13          1           0        4.706430   -1.162951    1.576873
     14          6           0        4.345698    0.532144   -1.329124
     15          1           0        3.639466    1.300659   -1.625610
     16          1           0        4.319374   -0.253699   -2.112602
     17          6           0        0.317667   -3.004459   -1.171293
     18          1           0       -0.093035   -3.319735   -0.206984
     19          1           0        0.657569   -3.895528   -1.699938
     20          1           0        5.900773   -0.878222    0.281622
     21          1           0        5.345970    0.963509   -1.355582
     22          1           0       -0.496352   -2.559683   -1.749778
     23          6           0        2.727263   -2.521614   -1.495426
     24          1           0        3.333569   -2.996058   -0.734559
     25          1           0        3.267082   -1.632409   -1.803477
     26          1           0        2.619952   -3.201861   -2.338899
     27          5           0        1.265946   -0.824305   -0.332633
     28          5           0        2.633219   -0.083533    0.425025
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.356106   0.000000
     3  C    2.485309   1.467600   0.000000
     4  C    2.998795   2.513355   1.361728   0.000000
     5  H    1.092196   2.095011   3.451795   4.085618   0.000000
     6  H    2.130645   1.090154   2.177891   3.439895   2.414284
     7  H    3.411986   2.166924   1.088864   2.121670   4.261207
     8  H    4.078074   3.463958   2.094288   1.088565   5.159818
     9  N    2.567486   3.625168   4.083799   3.765632   2.986403
    10  N    4.187714   4.476460   3.821425   2.572966   5.149526
    11  C    4.997175   5.212376   4.423982   3.128387   5.971363
    12  H    4.812541   5.234501   4.695695   3.557945   5.682281
    13  H    5.046805   4.995381   3.999088   2.739069   6.080286
    14  C    4.844627   5.401860   4.995207   3.871550   5.639411
    15  H    4.562196   5.160937   4.918418   3.983796   5.265880
    16  H    5.042305   5.811129   5.592314   4.536160   5.715141
    17  C    2.961145   4.044121   4.825398   4.833923   2.920864
    18  H    2.903115   3.702096   4.495355   4.708739   2.882313
    19  H    4.039994   5.098818   5.781281   5.660994   3.989670
    20  H    6.033347   6.257652   5.413270   4.076533   6.994647
    21  H    5.875819   6.330630   5.769110   4.558580   6.698051
    22  H    2.942803   4.162696   5.188500   5.350610   2.532412
    23  C    3.935485   4.878088   5.024641   4.348609   4.432534
    24  H    4.401896   5.111756   5.013334   4.226616   5.032869
    25  H    4.141816   5.063584   5.084593   4.238419   4.721483
    26  H    4.675126   5.732915   6.023980   5.420785   4.973693
    27  B    1.554870   2.501187   2.907885   2.669783   2.346797
    28  B    2.780379   3.028705   2.549177   1.559448   3.798129
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.406901   0.000000
     8  H    4.269457   2.393308   0.000000
     9  N    4.532296   5.134343   4.707312   0.000000
    10  N    5.546797   4.676166   2.791859   3.530291   0.000000
    11  C    6.268907   5.183102   3.116196   3.870788   1.476051
    12  H    6.291975   5.554079   3.804794   3.183056   2.066408
    13  H    5.982048   4.594071   2.494527   4.270839   2.115659
    14  C    6.461426   5.902418   4.155273   3.917993   1.453005
    15  H    6.158753   5.825369   4.381059   4.071819   2.074812
    16  H    6.877522   6.575920   4.945875   3.586173   2.180754
    17  C    4.697873   5.784235   5.820988   1.465167   4.978261
    18  H    4.213940   5.332648   5.673371   2.128816   5.355863
    19  H    5.757584   6.735260   6.581025   2.107066   5.498880
    20  H    7.313929   6.112630   3.884942   4.804295   2.129945
    21  H    7.380006   6.583904   4.611646   4.963168   2.094366
    22  H    4.683764   6.139007   6.399147   2.120595   5.534752
    23  C    5.857503   6.060379   5.080803   1.464958   3.291903
    24  H    6.097379   5.965210   4.801615   2.142253   3.257809
    25  H    6.102612   6.134165   4.889596   2.051613   2.624673
    26  H    6.649581   7.062437   6.167810   2.122612   4.291747
    27  B    3.509908   3.991534   3.696950   1.416597   2.930324
    28  B    4.108687   3.535154   2.308863   2.722804   1.461119
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.108417   0.000000
    13  H    1.091362   1.803119   0.000000
    14  C    2.460247   2.776328   3.383533   0.000000
    15  H    3.379927   3.685044   4.178957   1.085026   0.000000
    16  H    2.777641   2.666186   3.819526   1.109992   1.765069
    17  C    5.208684   4.423778   5.495889   5.362602   5.456628
    18  H    5.482624   4.760589   5.555963   5.983187   6.106726
    19  H    5.524683   4.590224   5.881984   5.774433   5.991460
    20  H    1.094152   1.812509   1.784713   2.646109   3.674039
    21  H    2.774810   3.295960   3.678333   1.089642   1.760324
    22  H    5.989365   5.277294   6.331382   5.760364   5.658855
    23  C    3.265153   2.337863   3.898985   3.460120   3.931773
    24  H    2.764410   1.700747   3.253881   3.718349   4.398786
    25  H    2.853761   2.147356   3.703900   2.464491   2.961958
    26  H    4.206029   3.208346   4.883012   4.235639   4.671282
    27  B    3.676617   3.386076   3.949408   3.509676   3.438148
    28  B    2.405031   2.630549   2.605782   2.527584   2.670884
                   16         17         18         19         20
    16  H    0.000000
    17  C    4.946352   0.000000
    18  H    5.700992   1.094517   0.000000
    19  H    5.180929   1.090414   1.767443   0.000000
    20  H    2.936522   6.148407   6.490412   6.365681   0.000000
    21  H    1.763115   6.408007   7.017709   6.760912   2.525909
    22  H    5.351674   1.093205   1.766510   1.765927   6.919328
    23  C    2.838867   2.478780   3.201743   2.492608   3.991215
    24  H    3.223561   3.047371   3.482057   2.983619   3.479710
    25  H    1.761738   3.313793   4.084880   3.455718   3.442784
    26  H    3.410411   2.588974   3.452427   2.177244   4.798980
    27  B    3.580127   2.521042   2.844255   3.416439   4.675664
    28  B    3.051496   4.054851   4.278423   4.790613   3.365859
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.833813   0.000000
    23  C    4.361567   3.233858   0.000000
    24  H    4.484818   3.986149   1.082415   0.000000
    25  H    3.355768   3.876358   1.084890   1.733939   0.000000
    26  H    5.074288   3.235862   1.088897   1.767911   1.780065
    27  B    4.570482   2.850531   2.523568   3.025413   2.611698
    28  B    3.409674   4.544810   3.105031   3.212153   2.786938
                   26         27         28
    26  H    0.000000
    27  B    3.392817   0.000000
    28  B    4.166944   1.729805   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.169546   -0.243718    0.743838
      2          6           0       -2.460558   -1.460692    0.221047
      3          6           0       -1.458328   -2.325298   -0.412861
      4          6           0       -0.128318   -2.049022   -0.507976
      5          1           0       -2.989875    0.313360    1.201676
      6          1           0       -3.476138   -1.855196    0.258448
      7          1           0       -1.836024   -3.278421   -0.779642
      8          1           0        0.510298   -2.828056   -0.920589
      9          7           0       -0.621302    1.653270   -0.028407
     10          7           0        1.957832   -0.742268    0.240707
     11          6           0        2.470523   -0.412543   -1.103598
     12          1           0        2.095002    0.608186   -1.317337
     13          1           0        2.077882   -1.118088   -1.837841
     14          6           0        2.636344   -0.052078    1.324443
     15          1           0        2.134122   -0.286678    2.257190
     16          1           0        2.676846    1.054400    1.246039
     17          6           0       -1.786305    2.488265   -0.332160
     18          1           0       -2.446936    2.011530   -1.063090
     19          1           0       -1.466324    3.446582   -0.742336
     20          1           0        3.564250   -0.435389   -1.123813
     21          1           0        3.667573   -0.395921    1.399673
     22          1           0       -2.374495    2.686651    0.567714
     23          6           0        0.677396    2.222824   -0.395956
     24          1           0        1.019712    1.924450   -1.378511
     25          1           0        1.395110    1.820406    0.311102
     26          1           0        0.668739    3.310157   -0.338250
     27          5           0       -0.751413    0.344385    0.497557
     28          5           0        0.498871   -0.816668    0.213006
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0615038      0.8569268      0.5548003
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       669.8833813918 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988664.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.699602343     A.U. after   13 cycles
             Convg  =    0.5658D-08             -V/T =  2.0095
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.006014447   -0.003661727    0.002300130
      2        6           0.001466409    0.000129173   -0.002038840
      3        6           0.001139549   -0.000700349   -0.001893020
      4        6          -0.001575545   -0.001408433   -0.000422631
      5        1           0.000108162    0.000681150    0.000245817
      6        1           0.000036661    0.001014687   -0.000448905
      7        1          -0.000045377    0.000461349    0.001555554
      8        1           0.001405648    0.000889193    0.002318970
      9        7          -0.002311581    0.002246476   -0.000327260
     10        7          -0.010066329   -0.005244680    0.000780661
     11        6          -0.005615101    0.006039730   -0.008545927
     12        1           0.020129278    0.001766683    0.013352265
     13        1           0.000245990   -0.001380291    0.000574405
     14        6          -0.000802540   -0.004335029   -0.000831126
     15        1          -0.002368103    0.004120489   -0.002209101
     16        1           0.001329552    0.001360269    0.003437384
     17        6          -0.000486511   -0.000993387    0.001983713
     18        1           0.000026654   -0.000342223    0.000367352
     19        1          -0.000115595   -0.001590925   -0.001011602
     20        1           0.001316241   -0.000655400    0.000047329
     21        1           0.004880366    0.002362375    0.000175580
     22        1          -0.001333374    0.000671164   -0.000845057
     23        6          -0.008763964    0.011503704   -0.004240186
     24        1          -0.001783130   -0.011441849    0.004853614
     25        1           0.002900886   -0.004625776   -0.006005292
     26        1          -0.000722675   -0.001083020   -0.003197713
     27        5           0.004111636    0.004393011   -0.000966587
     28        5           0.002907239   -0.000176364    0.000990472
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020129278 RMS     0.004322354

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.011563961 RMS     0.002002689
 Search for a local minimum.
 Step number  10 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    9   10
 DE= -7.15D-03 DEPred=-4.87D-03 R= 1.47D+00
 SS=  1.41D+00  RLast= 7.31D-01 DXNew= 2.9057D+00 2.1928D+00
 Trust test= 1.47D+00 RLast= 7.31D-01 DXMaxT set to 2.19D+00
 ITU=  1  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00191   0.00375   0.00684   0.00715   0.00813
     Eigenvalues ---    0.00946   0.01490   0.01623   0.01786   0.01894
     Eigenvalues ---    0.01978   0.02065   0.02107   0.02462   0.02766
     Eigenvalues ---    0.03463   0.03989   0.04456   0.04905   0.05107
     Eigenvalues ---    0.06311   0.06854   0.07164   0.07311   0.07495
     Eigenvalues ---    0.08281   0.08836   0.09595   0.09944   0.10546
     Eigenvalues ---    0.11577   0.12033   0.12208   0.13261   0.14167
     Eigenvalues ---    0.15400   0.15717   0.15944   0.15990   0.16000
     Eigenvalues ---    0.16052   0.16076   0.16301   0.18667   0.18774
     Eigenvalues ---    0.20084   0.21534   0.21925   0.22733   0.24124
     Eigenvalues ---    0.25032   0.26134   0.30151   0.30533   0.30842
     Eigenvalues ---    0.31859   0.31874   0.31909   0.33146   0.33882
     Eigenvalues ---    0.34880   0.35010   0.35079   0.35227   0.35473
     Eigenvalues ---    0.35568   0.36106   0.36488   0.37225   0.37232
     Eigenvalues ---    0.37623   0.37720   0.39189   0.40957   0.43336
     Eigenvalues ---    0.48716   0.52655   0.66490
 RFO step:  Lambda=-4.97445452D-03 EMin= 1.90519928D-03
 Quartic linear search produced a step of  0.43845.
 Iteration  1 RMS(Cart)=  0.04450614 RMS(Int)=  0.00806203
 Iteration  2 RMS(Cart)=  0.00344707 RMS(Int)=  0.00590553
 Iteration  3 RMS(Cart)=  0.00019038 RMS(Int)=  0.00590254
 Iteration  4 RMS(Cart)=  0.00001233 RMS(Int)=  0.00590253
 Iteration  5 RMS(Cart)=  0.00000050 RMS(Int)=  0.00590253
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56267  -0.00161   0.00178  -0.00030   0.00138   2.56405
    R2        2.06395  -0.00030   0.00002  -0.00113  -0.00111   2.06284
    R3        2.93828   0.00325  -0.00401   0.00399  -0.00008   2.93820
    R4        2.77336   0.00074  -0.00498  -0.00107  -0.00606   2.76730
    R5        2.06009  -0.00010   0.00019   0.00051   0.00071   2.06080
    R6        2.57329  -0.00084   0.00170  -0.00197  -0.00018   2.57311
    R7        2.05766   0.00160  -0.00208   0.00194  -0.00014   2.05752
    R8        2.05709   0.00273  -0.00406   0.00314  -0.00092   2.05617
    R9        2.94693   0.00076   0.00023   0.00620   0.00656   2.95349
   R10        2.76877   0.00284  -0.00264   0.00457   0.00193   2.77070
   R11        2.76837   0.00348   0.00242   0.00713   0.01037   2.77874
   R12        2.67698  -0.00016  -0.01803  -0.00987  -0.03114   2.64584
   R13        2.78933  -0.00026  -0.00377  -0.00948  -0.01323   2.77610
   R14        2.74578   0.00254  -0.00192   0.00242   0.00285   2.74863
   R15        2.76112  -0.00274  -0.00740  -0.00662  -0.01659   2.74453
   R16        2.09460  -0.00378   0.00859   0.00977   0.02277   2.11737
   R17        2.06238   0.00070  -0.00173   0.00011  -0.00162   2.06075
   R18        2.06765   0.00117  -0.00122   0.00191   0.00069   2.06834
   R19        4.41792   0.00782   0.08943   0.12628   0.23095   4.64887
   R20        3.21395   0.00730   0.09125   0.13578   0.22628   3.44022
   R21        2.05040   0.00506  -0.00690   0.00503  -0.00186   2.04854
   R22        2.09758  -0.00102  -0.00263  -0.00656  -0.00825   2.08933
   R23        2.05913   0.00541  -0.00961   0.00544  -0.00417   2.05496
   R24        3.32920   0.00060   0.06923   0.08866   0.15578   3.48498
   R25        2.06834   0.00041   0.00039   0.00016   0.00056   2.06889
   R26        2.06058   0.00176  -0.00239   0.00207  -0.00032   2.06026
   R27        2.06586   0.00171  -0.00356   0.00101  -0.00255   2.06331
   R28        2.04547   0.01156  -0.01705   0.03339  -0.00700   2.03847
   R29        2.05014  -0.00013  -0.00546  -0.00529  -0.01287   2.03728
   R30        2.05772   0.00322  -0.00598   0.00318  -0.00279   2.05492
   R31        3.26886  -0.00116  -0.00751  -0.00821  -0.01992   3.24893
    A1        2.04671   0.00073  -0.00430  -0.00218  -0.00645   2.04026
    A2        2.06472  -0.00208  -0.01045  -0.00886  -0.02054   2.04419
    A3        2.16338   0.00151   0.01178   0.01382   0.02560   2.18898
    A4        2.15155   0.00106  -0.00007   0.00447   0.00353   2.15508
    A5        2.10766  -0.00065  -0.00295  -0.00350  -0.00602   2.10164
    A6        2.02396  -0.00041   0.00301  -0.00093   0.00251   2.02647
    A7        2.18663   0.00090   0.00043   0.00265   0.00247   2.18910
    A8        2.00899  -0.00019   0.00109   0.00031   0.00170   2.01069
    A9        2.08617  -0.00070  -0.00165  -0.00291  -0.00423   2.08193
   A10        2.04235  -0.00044  -0.00218  -0.00556  -0.00751   2.03484
   A11        2.11865  -0.00078  -0.00243  -0.00602  -0.00869   2.10996
   A12        2.09999   0.00116   0.00497   0.00819   0.01316   2.11316
   A13        2.01674   0.00050   0.00283  -0.00506  -0.00402   2.01272
   A14        2.13000  -0.00025  -0.00372  -0.00439  -0.01006   2.11994
   A15        2.13389  -0.00027   0.00629   0.00819   0.01564   2.14952
   A16        1.99432  -0.00429   0.01348  -0.00442   0.00733   2.00166
   A17        1.91871   0.00237   0.01065   0.02528   0.03309   1.95180
   A18        2.09973   0.00329  -0.00052   0.02350   0.02263   2.12235
   A19        1.83761   0.00411   0.01745   0.01582   0.04538   1.88299
   A20        1.92128  -0.00075  -0.00424  -0.00001  -0.00600   1.91528
   A21        1.93839  -0.00003  -0.00364   0.00554  -0.00273   1.93566
   A22        1.92167  -0.00255  -0.00304  -0.01407  -0.01966   1.90201
   A23        1.93299  -0.00100  -0.00685  -0.00483  -0.01623   1.91675
   A24        1.91102   0.00028   0.00073  -0.00213  -0.00032   1.91071
   A25        2.44253  -0.00632  -0.04759  -0.06844  -0.13043   2.31209
   A26        2.77580  -0.00549  -0.05272  -0.08512  -0.14551   2.63029
   A27        1.89899   0.00174   0.00031   0.00731   0.00641   1.90540
   A28        2.02401  -0.00083   0.00299  -0.00935  -0.00424   2.01977
   A29        1.92148  -0.00067  -0.00360  -0.00453  -0.00795   1.91353
   A30        1.86831  -0.00013  -0.00316   0.00358   0.00012   1.86843
   A31        1.88649  -0.00062   0.00181  -0.00014   0.00181   1.88830
   A32        1.85970   0.00048   0.00168   0.00367   0.00432   1.86402
   A33        2.03126  -0.00093  -0.01498  -0.02941  -0.04704   1.98422
   A34        1.94996  -0.00015  -0.00046  -0.00013  -0.00059   1.94938
   A35        1.92358   0.00094  -0.00037   0.00421   0.00382   1.92740
   A36        1.93969  -0.00008   0.00187  -0.00161   0.00025   1.93994
   A37        1.88464  -0.00036  -0.00309  -0.00308  -0.00617   1.87847
   A38        1.87969   0.00003  -0.00190  -0.00046  -0.00236   1.87732
   A39        1.88393  -0.00042   0.00397   0.00096   0.00490   1.88883
   A40        1.94756   0.00173  -0.00118   0.01848   0.01404   1.96160
   A41        1.98333  -0.00161  -0.00105  -0.02211   0.00060   1.98393
   A42        1.85328   0.00138  -0.00345   0.01229   0.00740   1.86068
   A43        1.94753  -0.00086  -0.00680  -0.01544  -0.02538   1.92214
   A44        1.15876  -0.00090   0.00170  -0.00738   0.00155   1.16032
   A45        2.36794  -0.00064   0.00642  -0.00200   0.00878   2.37672
   A46        1.85474   0.00215   0.00472   0.02010   0.01016   1.86489
   A47        1.90274  -0.00007  -0.00189   0.00909  -0.00121   1.90152
   A48        1.91890  -0.00082   0.00976  -0.00183   0.01071   1.92962
   A49        2.98951   0.00010   0.00173  -0.00500  -0.00736   2.98215
   A50        2.08524  -0.00107   0.01074   0.00446   0.01811   2.10335
   A51        2.01685   0.00140   0.00000   0.00902   0.00838   2.02523
   A52        2.08599  -0.00041  -0.00450  -0.01304  -0.02030   2.06570
   A53        2.03823   0.00037  -0.00098   0.00412   0.00251   2.04074
   A54        1.89207  -0.00016  -0.00916  -0.00514  -0.01537   1.87670
   A55        2.32461  -0.00010   0.00576   0.00106   0.00778   2.33240
    D1       -3.13112   0.00014   0.00489  -0.00918  -0.00421  -3.13533
    D2        0.00400   0.00000   0.00201  -0.00121   0.00094   0.00494
    D3        0.14359  -0.00128   0.03731  -0.03225   0.00407   0.14766
    D4       -3.00447  -0.00142   0.03443  -0.02428   0.00922  -2.99525
    D5        2.23494   0.00097  -0.04717   0.01407  -0.03339   2.20155
    D6       -0.45021   0.00121  -0.05922   0.01652  -0.04222  -0.49243
    D7       -0.76394  -0.00047  -0.01179  -0.00919  -0.02126  -0.78520
    D8        2.83409  -0.00023  -0.02383  -0.00674  -0.03009   2.80401
    D9        0.04824   0.00013  -0.00635   0.01482   0.00790   0.05615
   D10        3.13249   0.00015  -0.00917   0.01578   0.00649   3.13898
   D11       -3.08716   0.00027  -0.00360   0.00722   0.00299  -3.08417
   D12       -0.00291   0.00028  -0.00642   0.00818   0.00158  -0.00134
   D13        3.04144   0.00016   0.00180   0.00050   0.00294   3.04438
   D14        0.12401   0.00029  -0.00066   0.01632   0.01571   0.13971
   D15       -0.04047   0.00012   0.00465  -0.00060   0.00421  -0.03626
   D16       -2.95791   0.00026   0.00220   0.01522   0.01698  -2.94093
   D17        2.96025  -0.00033  -0.00183  -0.02426  -0.02543   2.93482
   D18       -0.40091   0.00006  -0.01975  -0.02402  -0.04274  -0.44365
   D19        0.05013   0.00002  -0.00340  -0.00611  -0.00931   0.04082
   D20        2.97215   0.00042  -0.02133  -0.00587  -0.02662   2.94553
   D21        2.03765  -0.00030   0.00550  -0.02416  -0.01873   2.01892
   D22       -0.05770  -0.00037   0.00995  -0.02303  -0.01314  -0.07084
   D23       -2.14549  -0.00041   0.00406  -0.02595  -0.02197  -2.16746
   D24       -1.02867   0.00005  -0.04138  -0.00612  -0.04743  -1.07610
   D25       -3.12402  -0.00002  -0.03693  -0.00499  -0.04184   3.11732
   D26        1.07137  -0.00006  -0.04283  -0.00790  -0.05067   1.02070
   D27       -2.43003  -0.00026  -0.01400   0.01319   0.00521  -2.42482
   D28       -1.62823   0.00262  -0.01156   0.03453   0.01622  -1.61201
   D29        2.62249  -0.00001  -0.01456   0.01423  -0.00128   2.62121
   D30        0.53177   0.00061  -0.02043   0.01747  -0.00454   0.52723
   D31        0.63611  -0.00061   0.03185  -0.00549   0.03321   0.66932
   D32        1.43791   0.00227   0.03429   0.01585   0.04422   1.48214
   D33       -0.59455  -0.00036   0.03129  -0.00445   0.02672  -0.56783
   D34       -2.68527   0.00026   0.02543  -0.00122   0.02346  -2.66181
   D35        0.01692   0.00034   0.00580  -0.01563  -0.01092   0.00601
   D36        2.68396   0.00056   0.01984  -0.01218   0.00591   2.68987
   D37       -3.04436   0.00068  -0.04378   0.00424  -0.04095  -3.08530
   D38       -0.37732   0.00090  -0.02974   0.00768  -0.02412  -0.40143
   D39       -1.28993  -0.00272  -0.00239  -0.03806  -0.03991  -1.32984
   D40        2.92259  -0.00165  -0.00650  -0.03038  -0.03936   2.88323
   D41        0.80317  -0.00146  -0.00205  -0.03136  -0.03317   0.77000
   D42        1.13239   0.00035   0.02089   0.02093   0.04492   1.17731
   D43       -0.93828   0.00142   0.01679   0.02861   0.04546  -0.89281
   D44       -3.05770   0.00160   0.02124   0.02763   0.05166  -3.00604
   D45        3.05198   0.00155   0.02369   0.01605   0.03985   3.09183
   D46        0.94567   0.00096   0.02553   0.01217   0.03768   0.98335
   D47       -1.16682   0.00145   0.02397   0.01761   0.04121  -1.12561
   D48        0.71045  -0.00095  -0.00871  -0.04861  -0.05784   0.65261
   D49       -1.39586  -0.00155  -0.00687  -0.05249  -0.06001  -1.45587
   D50        2.77484  -0.00106  -0.00843  -0.04705  -0.05648   2.71835
   D51        1.25773  -0.00067  -0.03750  -0.04663  -0.08608   1.17165
   D52       -1.59646  -0.00121  -0.01184  -0.04615  -0.05913  -1.65559
   D53       -2.65325  -0.00102  -0.00481   0.00337  -0.00125  -2.65449
   D54        0.77574  -0.00156   0.02085   0.00385   0.02570   0.80145
   D55       -0.10846   0.00128  -0.03861  -0.01029  -0.03349  -0.14194
   D56       -0.71658   0.00084   0.10467   0.05266   0.13682  -0.57975
   D57        1.96195   0.00141  -0.03533  -0.00854  -0.02531   1.93664
   D58        1.35383   0.00098   0.10795   0.05440   0.14500   1.49883
   D59       -2.20512  -0.00060  -0.04110  -0.02376  -0.04850  -2.25362
   D60       -2.81324  -0.00103   0.10218   0.03918   0.12180  -2.69143
   D61       -0.86596   0.00104   0.02728   0.02564   0.03279  -0.83316
   D62        0.85968   0.00166   0.02436   0.03018   0.03647   0.89615
   D63        2.51591  -0.00021   0.03798   0.02088   0.05085   2.56676
   D64        0.45463   0.00121  -0.00968   0.04282   0.03143   0.48605
   D65       -1.66810  -0.00039  -0.00967   0.03682   0.02585  -1.64225
   D66        2.59990   0.00015  -0.01106   0.03352   0.02162   2.62151
   D67       -1.21260  -0.00275  -0.01351   0.00271  -0.01392  -1.22651
   D68        2.05131  -0.00057   0.00759  -0.04797  -0.03628   2.01502
   D69        0.18499  -0.00182   0.00733  -0.06260  -0.04935   0.13564
   D70       -0.06587  -0.00053   0.00813  -0.03902  -0.04627  -0.11214
   D71       -2.12260  -0.00124   0.00286  -0.06019  -0.05641  -2.17901
   D72        0.55232  -0.00034   0.04926   0.01143   0.06036   0.61268
   D73       -2.85923   0.00022   0.02579   0.01203   0.03704  -2.82220
   D74       -2.13262   0.00008   0.03269   0.00902   0.04125  -2.09137
   D75        0.73901   0.00064   0.00922   0.00962   0.01793   0.75694
         Item               Value     Threshold  Converged?
 Maximum Force            0.011564     0.000450     NO 
 RMS     Force            0.002003     0.000300     NO 
 Maximum Displacement     0.233487     0.001800     NO 
 RMS     Displacement     0.045406     0.001200     NO 
 Predicted change in Energy=-4.678691D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.131836   -0.425896    0.242156
      2          6           0       -0.171371   -0.061567    1.548566
      3          6           0        1.025723    0.138258    2.368009
      4          6           0        2.309908    0.049278    1.924173
      5          1           0       -1.090135   -0.539022   -0.268213
      6          1           0       -1.127241    0.101020    2.047696
      7          1           0        0.837829    0.432235    3.399388
      8          1           0        3.090090    0.316691    2.633904
      9          7           0        1.418736   -2.062495   -0.984915
     10          7           0        4.005936    0.072674   -0.007341
     11          6           0        4.870268   -0.996571    0.510104
     12          1           0        4.578652   -1.951331    0.001346
     13          1           0        4.717559   -1.106155    1.584288
     14          6           0        4.352834    0.543179   -1.339217
     15          1           0        3.632439    1.290570   -1.651595
     16          1           0        4.381106   -0.229973   -2.129056
     17          6           0        0.303716   -3.001556   -1.141803
     18          1           0       -0.084817   -3.333754   -0.173661
     19          1           0        0.626264   -3.887259   -1.689640
     20          1           0        5.924094   -0.777230    0.311834
     21          1           0        5.336061    1.007231   -1.318291
     22          1           0       -0.522829   -2.543814   -1.689021
     23          6           0        2.714781   -2.534326   -1.494671
     24          1           0        3.318741   -3.029164   -0.750369
     25          1           0        3.260046   -1.658612   -1.807833
     26          1           0        2.563606   -3.210128   -2.333072
     27          5           0        1.252061   -0.831466   -0.339075
     28          5           0        2.623547   -0.105264    0.400866
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.356836   0.000000
     3  C    2.485450   1.464394   0.000000
     4  C    3.002846   2.511994   1.361631   0.000000
     5  H    1.091609   2.091118   3.447495   4.088147   0.000000
     6  H    2.128014   1.090529   2.176980   3.439757   2.403011
     7  H    3.412441   2.165148   1.088793   2.118946   4.255782
     8  H    4.080772   3.458058   2.089055   1.088077   5.160311
     9  N    2.566794   3.598705   4.029873   3.703589   3.021434
    10  N    4.175162   4.459682   3.811596   2.570565   5.139276
    11  C    5.041677   5.231707   4.418164   3.106257   6.028393
    12  H    4.957180   5.341144   4.752976   3.584258   5.848284
    13  H    5.077470   4.999408   3.973970   2.692087   6.122312
    14  C    4.853052   5.401244   4.997716   3.881650   5.651913
    15  H    4.549979   5.151531   4.927475   4.009490   5.250129
    16  H    5.101733   5.854768   5.622970   4.560319   5.787290
    17  C    2.956193   4.013394   4.764295   4.767873   2.961427
    18  H    2.937814   3.698752   4.443900   4.645484   2.971553
    19  H    4.035788   5.075246   5.729648   5.602734   4.022085
    20  H    6.066512   6.260700   5.390734   4.042907   7.042201
    21  H    5.864021   6.300239   5.737852   4.537494   6.692500
    22  H    2.892732   4.094758   5.104019   5.272921   2.521849
    23  C    3.945284   4.868850   4.991584   4.304350   4.467977
    24  H    4.434929   5.125682   5.001477   4.200920   5.086400
    25  H    4.150531   5.058714   5.065432   4.212781   4.748472
    26  H    4.652865   5.697425   5.973017   5.367703   4.974763
    27  B    1.554827   2.486381   2.884423   2.648971   2.361445
    28  B    2.778512   3.021703   2.545977   1.562919   3.798322
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.407961   0.000000
     8  H    4.263336   2.381595   0.000000
     9  N    4.512153   5.077721   4.642177   0.000000
    10  N    5.529330   4.666047   2.806153   3.494024   0.000000
    11  C    6.288005   5.162365   3.066630   3.909521   1.469048
    12  H    6.399759   5.587650   3.780225   3.312121   2.103491
    13  H    5.986126   4.551213   2.403090   4.289246   2.104597
    14  C    6.457392   5.901013   4.175107   3.940051   1.454513
    15  H    6.144456   5.836010   4.428102   4.072836   2.079986
    16  H    6.920744   6.599775   4.965013   3.666447   2.175781
    17  C    4.674026   5.718270   5.747226   1.466191   4.944120
    18  H    4.221225   5.272630   5.593586   2.129531   5.325943
    19  H    5.740107   6.678397   6.514343   2.110547   5.471140
    20  H    7.314770   6.071729   3.823644   4.861246   2.122154
    21  H    7.343389   6.543792   4.597943   4.987966   2.088354
    22  H    4.617739   6.049807   6.318493   2.120638   5.493976
    23  C    5.852738   6.022893   5.031330   1.470445   3.267365
    24  H    6.115061   5.946150   4.764487   2.144640   3.262779
    25  H    6.099975   6.111786   4.864128   2.056876   2.606813
    26  H    6.616432   7.007582   6.114449   2.108392   4.273889
    27  B    3.496753   3.967951   3.679025   1.400116   2.917421
    28  B    4.101587   3.531123   2.319949   2.683788   1.452341
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.120465   0.000000
    13  H    1.090504   1.799812   0.000000
    14  C    2.461414   2.840895   3.376420   0.000000
    15  H    3.381742   3.759981   4.170457   1.084040   0.000000
    16  H    2.791437   2.746035   3.830120   1.105626   1.760830
    17  C    5.253776   4.548059   5.523236   5.385116   5.455514
    18  H    5.521125   4.867203   5.578118   6.006819   6.114463
    19  H    5.586279   4.714724   5.932271   5.799905   5.987357
    20  H    1.094518   1.812492   1.784113   2.634066   3.658214
    21  H    2.752311   3.326890   3.643338   1.087436   1.758892
    22  H    6.026243   5.406800   6.343744   5.781348   5.654216
    23  C    3.321135   2.460074   3.940911   3.489759   3.936566
    24  H    2.850871   1.820488   3.332459   3.765332   4.423880
    25  H    2.898956   2.257772   3.733100   2.502333   2.976704
    26  H    4.278338   3.330839   4.940843   4.275091   4.675800
    27  B    3.720187   3.526499   3.972967   3.536203   3.448470
    28  B    2.419528   2.718458   2.605217   2.537480   2.679330
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.028066   0.000000
    18  H    5.779403   1.094812   0.000000
    19  H    5.260006   1.090244   1.763575   0.000000
    20  H    2.939089   6.216859   6.548170   6.461050   0.000000
    21  H    1.760668   6.436305   7.038484   6.802655   2.487446
    22  H    5.440227   1.091857   1.764136   1.767840   6.977611
    23  C    2.913611   2.481140   3.197171   2.496065   4.080506
    24  H    3.296190   3.040454   3.465483   2.977916   3.603796
    25  H    1.844172   3.314662   4.082245   3.452194   3.516670
    26  H    3.496607   2.563147   3.419427   2.150768   4.920102
    27  B    3.654689   2.500604   2.841839   3.399046   4.717469
    28  B    3.083030   4.018701   4.253054   4.760551   3.369432
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.861046   0.000000
    23  C    4.409631   3.243452   0.000000
    24  H    4.548033   3.984255   1.078711   0.000000
    25  H    3.414119   3.886881   1.078081   1.732076   0.000000
    26  H    5.148049   3.222554   1.087419   1.762931   1.779918
    27  B    4.584619   2.811534   2.524813   3.044702   2.621722
    28  B    3.398658   4.495981   3.082487   3.218358   2.774234
                   26         27         28
    26  H    0.000000
    27  B    3.369601   0.000000
    28  B    4.137414   1.719261   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.164950   -0.288244    0.785409
      2          6           0       -2.424130   -1.504674    0.243071
      3          6           0       -1.412293   -2.320505   -0.431507
      4          6           0       -0.092843   -2.004860   -0.547517
      5          1           0       -2.998617    0.224892    1.268422
      6          1           0       -3.427157   -1.929605    0.294275
      7          1           0       -1.767089   -3.275834   -0.814830
      8          1           0        0.550557   -2.758672   -0.996643
      9          7           0       -0.662154    1.619975   -0.044494
     10          7           0        1.957438   -0.673645    0.247482
     11          6           0        2.515540   -0.405953   -1.084796
     12          1           0        2.194184    0.622465   -1.392251
     13          1           0        2.122998   -1.128967   -1.800590
     14          6           0        2.648062   -0.007364    1.340512
     15          1           0        2.135335   -0.224575    2.270606
     16          1           0        2.723214    1.092833    1.260972
     17          6           0       -1.850236    2.422922   -0.350200
     18          1           0       -2.482298    1.940134   -1.102546
     19          1           0       -1.560043    3.398932   -0.739847
     20          1           0        3.608398   -0.464205   -1.069333
     21          1           0        3.664197   -0.387160    1.416293
     22          1           0       -2.460410    2.579020    0.541692
     23          6           0        0.623357    2.237044   -0.403512
     24          1           0        0.971161    1.970939   -1.389331
     25          1           0        1.351787    1.861355    0.296849
     26          1           0        0.550799    3.319875   -0.335009
     27          5           0       -0.769218    0.333439    0.497434
     28          5           0        0.509409   -0.780625    0.214886
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0744715      0.8481610      0.5575743
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       670.3401496275 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988664.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.705033683     A.U. after   13 cycles
             Convg  =    0.4553D-08             -V/T =  2.0095
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.004873365   -0.004453826    0.005331096
      2        6          -0.001372862   -0.000098587   -0.002883208
      3        6           0.002163919   -0.000502583   -0.000528273
      4        6          -0.001950440   -0.000886447   -0.001225926
      5        1           0.000708982    0.000309545   -0.000918079
      6        1           0.000408682    0.001441733   -0.000108822
      7        1          -0.000347306    0.000263065    0.001658952
      8        1           0.002078295    0.001136845    0.002135749
      9        7          -0.001431399   -0.008190520   -0.006566670
     10        7          -0.008114839   -0.006180115   -0.001763710
     11        6          -0.003817044    0.000136809   -0.008375313
     12        1           0.015816190    0.009511072    0.011767739
     13        1           0.000855140   -0.001425688    0.001239081
     14        6          -0.002129683   -0.005482330    0.001302706
     15        1          -0.003151303    0.004335085   -0.001765328
     16        1           0.001044371   -0.001051999    0.001866753
     17        6           0.000090486   -0.002041362    0.003029357
     18        1           0.000093622   -0.000105312    0.000524343
     19        1          -0.000038126   -0.001434148   -0.001631232
     20        1           0.001485407   -0.000821961    0.000468829
     21        1           0.005989798    0.003210012   -0.000214792
     22        1          -0.001592018    0.000906851   -0.001359801
     23        6          -0.014813580    0.009272968   -0.002022948
     24        1           0.000765186   -0.010921373    0.007751712
     25        1           0.005306078   -0.000112969   -0.007165130
     26        1           0.001181927   -0.001224184   -0.004418474
     27        5           0.002776112    0.015855270   -0.000348031
     28        5           0.002867767   -0.001445851    0.004219421
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015855270 RMS     0.004785043

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.011844273 RMS     0.002183294
 Search for a local minimum.
 Step number  11 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   10   11
 DE= -5.43D-03 DEPred=-4.68D-03 R= 1.16D+00
 SS=  1.41D+00  RLast= 5.69D-01 DXNew= 3.6879D+00 1.7060D+00
 Trust test= 1.16D+00 RLast= 5.69D-01 DXMaxT set to 2.19D+00
 ITU=  1  1  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00193   0.00427   0.00650   0.00743   0.00815
     Eigenvalues ---    0.00979   0.01445   0.01553   0.01788   0.01889
     Eigenvalues ---    0.01932   0.02045   0.02083   0.02325   0.02758
     Eigenvalues ---    0.03507   0.04144   0.04474   0.04775   0.04924
     Eigenvalues ---    0.06518   0.06886   0.07172   0.07289   0.07444
     Eigenvalues ---    0.08412   0.09191   0.09920   0.09977   0.10615
     Eigenvalues ---    0.11944   0.12029   0.12246   0.13644   0.13918
     Eigenvalues ---    0.15397   0.15731   0.15973   0.15996   0.16005
     Eigenvalues ---    0.16047   0.16055   0.16454   0.18242   0.18725
     Eigenvalues ---    0.20170   0.21591   0.21944   0.22685   0.24192
     Eigenvalues ---    0.25078   0.26161   0.29446   0.30408   0.30939
     Eigenvalues ---    0.31858   0.31879   0.31900   0.32687   0.33801
     Eigenvalues ---    0.34640   0.35010   0.35038   0.35158   0.35475
     Eigenvalues ---    0.35544   0.35706   0.36414   0.37227   0.37233
     Eigenvalues ---    0.37342   0.37664   0.38943   0.40783   0.42572
     Eigenvalues ---    0.46547   0.54107   0.68295
 RFO step:  Lambda=-4.94953321D-03 EMin= 1.92773441D-03
 Quartic linear search produced a step of  0.71807.
 Iteration  1 RMS(Cart)=  0.05026946 RMS(Int)=  0.00912005
 Iteration  2 RMS(Cart)=  0.00713740 RMS(Int)=  0.00409978
 Iteration  3 RMS(Cart)=  0.00006682 RMS(Int)=  0.00409940
 Iteration  4 RMS(Cart)=  0.00000115 RMS(Int)=  0.00409940
 Iteration  5 RMS(Cart)=  0.00000003 RMS(Int)=  0.00409940
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56405  -0.00115   0.00099  -0.00157  -0.00066   2.56339
    R2        2.06284  -0.00022  -0.00080  -0.00107  -0.00186   2.06098
    R3        2.93820   0.00305  -0.00006   0.00493   0.00493   2.94312
    R4        2.76730   0.00253  -0.00435   0.00476   0.00028   2.76758
    R5        2.06080  -0.00019   0.00051  -0.00017   0.00034   2.06114
    R6        2.57311   0.00014  -0.00013   0.00055   0.00034   2.57345
    R7        2.05752   0.00170  -0.00010   0.00332   0.00322   2.06074
    R8        2.05617   0.00316  -0.00066   0.00666   0.00600   2.06217
    R9        2.95349   0.00059   0.00471   0.00499   0.00973   2.96322
   R10        2.77070   0.00274   0.00139   0.00511   0.00650   2.77720
   R11        2.77874   0.00129   0.00745   0.00166   0.00859   2.78733
   R12        2.64584   0.01029  -0.02236   0.01409  -0.01163   2.63420
   R13        2.77610  -0.00044  -0.00950  -0.00994  -0.01926   2.75684
   R14        2.74863   0.00187   0.00205  -0.00058   0.00261   2.75124
   R15        2.74453  -0.00150  -0.01191  -0.00550  -0.01866   2.72586
   R16        2.11737  -0.00757   0.01635  -0.01840   0.00293   2.12030
   R17        2.06075   0.00125  -0.00116   0.00313   0.00197   2.06272
   R18        2.06834   0.00118   0.00050   0.00181   0.00230   2.07064
   R19        4.64887   0.00889   0.16584   0.10950   0.28440   4.93326
   R20        3.44022   0.00578   0.16248   0.11340   0.27731   3.71753
   R21        2.04854   0.00559  -0.00134   0.01174   0.01040   2.05894
   R22        2.08933   0.00025  -0.00592  -0.00418  -0.01032   2.07901
   R23        2.05496   0.00679  -0.00299   0.01365   0.01066   2.06562
   R24        3.48498  -0.00176   0.11186   0.06044   0.16964   3.65462
   R25        2.06889   0.00046   0.00040   0.00082   0.00122   2.07012
   R26        2.06026   0.00198  -0.00023   0.00431   0.00408   2.06435
   R27        2.06331   0.00227  -0.00183   0.00424   0.00241   2.06572
   R28        2.03847   0.01184  -0.00503   0.04726   0.02892   2.06739
   R29        2.03728   0.00283  -0.00924   0.00409  -0.00749   2.02979
   R30        2.05492   0.00400  -0.00201   0.00773   0.00573   2.06065
   R31        3.24893  -0.00039  -0.01431  -0.00334  -0.01999   3.22894
    A1        2.04026   0.00144  -0.00463   0.00558   0.00085   2.04112
    A2        2.04419  -0.00073  -0.01475   0.00233  -0.01278   2.03140
    A3        2.18898  -0.00049   0.01838  -0.00281   0.01560   2.20458
    A4        2.15508   0.00018   0.00253   0.00117   0.00334   2.15842
    A5        2.10164   0.00034  -0.00432   0.00305  -0.00109   2.10054
    A6        2.02647  -0.00052   0.00180  -0.00423  -0.00225   2.02422
    A7        2.18910   0.00055   0.00177   0.00240   0.00387   2.19297
    A8        2.01069  -0.00032   0.00122  -0.00248  -0.00111   2.00958
    A9        2.08193  -0.00022  -0.00304   0.00036  -0.00252   2.07941
   A10        2.03484   0.00002  -0.00539  -0.00133  -0.00667   2.02817
   A11        2.10996  -0.00037  -0.00624  -0.00246  -0.00873   2.10123
   A12        2.11316   0.00032   0.00945   0.00292   0.01223   2.12538
   A13        2.01272   0.00072  -0.00288  -0.00468  -0.00753   2.00520
   A14        2.11994   0.00145  -0.00722   0.00332  -0.00423   2.11571
   A15        2.14952  -0.00221   0.01123  -0.00097   0.00975   2.15927
   A16        2.00166  -0.00416   0.00527  -0.01559  -0.01709   1.98457
   A17        1.95180   0.00248   0.02376   0.02529   0.04688   1.99868
   A18        2.12235   0.00297   0.01625   0.02529   0.03968   2.16203
   A19        1.88299   0.00294   0.03259  -0.00679   0.03322   1.91620
   A20        1.91528   0.00016  -0.00431   0.01317   0.00897   1.92425
   A21        1.93566   0.00020  -0.00196   0.01154   0.00598   1.94164
   A22        1.90201  -0.00207  -0.01412  -0.01197  -0.02809   1.87392
   A23        1.91675  -0.00102  -0.01166  -0.00266  -0.01736   1.89939
   A24        1.91071  -0.00023  -0.00023  -0.00367  -0.00370   1.90701
   A25        2.31209  -0.00316  -0.09366  -0.03125  -0.13010   2.18199
   A26        2.63029  -0.00226  -0.10448  -0.05142  -0.15607   2.47422
   A27        1.90540   0.00071   0.00461   0.00760   0.01072   1.91612
   A28        2.01977   0.00014  -0.00305  -0.00882  -0.01270   2.00707
   A29        1.91353  -0.00018  -0.00571  -0.00395  -0.00778   1.90575
   A30        1.86843   0.00035   0.00009   0.00923   0.01162   1.88005
   A31        1.88830  -0.00051   0.00130  -0.00215  -0.00087   1.88742
   A32        1.86402  -0.00057   0.00310  -0.00163  -0.00048   1.86354
   A33        1.98422  -0.00118  -0.03378  -0.03225  -0.06755   1.91667
   A34        1.94938  -0.00030  -0.00042  -0.00040  -0.00083   1.94855
   A35        1.92740   0.00071   0.00274   0.00224   0.00498   1.93238
   A36        1.93994  -0.00025   0.00018  -0.00419  -0.00402   1.93592
   A37        1.87847   0.00011  -0.00443   0.00336  -0.00107   1.87740
   A38        1.87732   0.00028  -0.00170   0.00272   0.00102   1.87834
   A39        1.88883  -0.00057   0.00352  -0.00361  -0.00009   1.88874
   A40        1.96160   0.00204   0.01008   0.02616   0.03311   1.99471
   A41        1.98393  -0.00109   0.00043  -0.01878  -0.00474   1.97920
   A42        1.86068   0.00249   0.00531   0.01166   0.01712   1.87780
   A43        1.92214  -0.00006  -0.01823  -0.00240  -0.02243   1.89971
   A44        1.16032  -0.00086   0.00111  -0.01367  -0.00858   1.15174
   A45        2.37672  -0.00177   0.00630  -0.01825  -0.00844   2.36828
   A46        1.86489   0.00075   0.00729   0.01474   0.01256   1.87746
   A47        1.90152  -0.00018  -0.00087   0.01040   0.00487   1.90639
   A48        1.92962  -0.00191   0.00769  -0.01584  -0.00670   1.92291
   A49        2.98215  -0.00102  -0.00528  -0.01668  -0.02858   2.95357
   A50        2.10335  -0.00071   0.01300  -0.00517   0.00999   2.11335
   A51        2.02523   0.00109   0.00602   0.00807   0.01458   2.03982
   A52        2.06570  -0.00101  -0.01457  -0.01417  -0.03190   2.03380
   A53        2.04074   0.00067   0.00181   0.00580   0.00621   2.04695
   A54        1.87670   0.00026  -0.01103   0.00426  -0.00741   1.86929
   A55        2.33240  -0.00072   0.00559  -0.00487   0.00267   2.33507
    D1       -3.13533   0.00002  -0.00302   0.00557   0.00197  -3.13335
    D2        0.00494  -0.00020   0.00068  -0.00001   0.00035   0.00529
    D3        0.14766  -0.00156   0.00292  -0.03094  -0.02865   0.11901
    D4       -2.99525  -0.00178   0.00662  -0.03653  -0.03027  -3.02553
    D5        2.20155   0.00043  -0.02397   0.01001  -0.01501   2.18654
    D6       -0.49243   0.00217  -0.03031   0.04019   0.01044  -0.48199
    D7       -0.78520  -0.00147  -0.01526  -0.03079  -0.04725  -0.83245
    D8        2.80401   0.00027  -0.02160  -0.00060  -0.02180   2.78220
    D9        0.05615   0.00000   0.00567   0.00584   0.01127   0.06741
   D10        3.13898   0.00016   0.00466   0.01143   0.01620  -3.12800
   D11       -3.08417   0.00021   0.00215   0.01121   0.01282  -3.07135
   D12       -0.00134   0.00037   0.00113   0.01679   0.01776   0.01642
   D13        3.04438   0.00018   0.00211   0.00303   0.00567   3.05005
   D14        0.13971   0.00029   0.01128   0.00661   0.01807   0.15778
   D15       -0.03626   0.00001   0.00302  -0.00268   0.00050  -0.03576
   D16       -2.94093   0.00012   0.01219   0.00090   0.01290  -2.92803
   D17        2.93482  -0.00005  -0.01826  -0.01207  -0.03030   2.90452
   D18       -0.44365   0.00057  -0.03069   0.00506  -0.02489  -0.46854
   D19        0.04082   0.00011  -0.00668  -0.00771  -0.01443   0.02639
   D20        2.94553   0.00073  -0.01912   0.00942  -0.00901   2.93651
   D21        2.01892  -0.00048  -0.01345  -0.03980  -0.05330   1.96562
   D22       -0.07084  -0.00091  -0.00944  -0.04527  -0.05475  -0.12559
   D23       -2.16746  -0.00050  -0.01577  -0.03948  -0.05530  -2.22276
   D24       -1.07610   0.00035  -0.03406   0.01444  -0.01957  -1.09568
   D25        3.11732  -0.00007  -0.03004   0.00897  -0.02103   3.09629
   D26        1.02070   0.00033  -0.03638   0.01476  -0.02158   0.99913
   D27       -2.42482  -0.00011   0.00374   0.01511   0.02208  -2.40274
   D28       -1.61201   0.00156   0.01165   0.03677   0.04376  -1.56825
   D29        2.62121  -0.00035  -0.00092   0.02168   0.01970   2.64092
   D30        0.52723   0.00049  -0.00326   0.03511   0.03022   0.55745
   D31        0.66932  -0.00085   0.02385  -0.04004  -0.01303   0.65630
   D32        1.48214   0.00082   0.03176  -0.01838   0.00865   1.49079
   D33       -0.56783  -0.00109   0.01919  -0.03346  -0.01540  -0.58323
   D34       -2.66181  -0.00025   0.01685  -0.02003  -0.00488  -2.66669
   D35        0.00601   0.00052  -0.00784  -0.01056  -0.01996  -0.01396
   D36        2.68987  -0.00074   0.00425  -0.03583  -0.03375   2.65612
   D37       -3.08530   0.00133  -0.02940   0.04810   0.01733  -3.06797
   D38       -0.40143   0.00007  -0.01732   0.02283   0.00354  -0.39789
   D39       -1.32984  -0.00224  -0.02866  -0.04067  -0.06837  -1.39821
   D40        2.88323  -0.00156  -0.02827  -0.02972  -0.05936   2.82387
   D41        0.77000  -0.00151  -0.02382  -0.04133  -0.06467   0.70533
   D42        1.17731   0.00068   0.03225   0.01552   0.04916   1.22647
   D43       -0.89281   0.00135   0.03265   0.02647   0.05817  -0.83464
   D44       -3.00604   0.00141   0.03710   0.01486   0.05286  -2.95318
   D45        3.09183   0.00151   0.02861   0.00833   0.03504   3.12686
   D46        0.98335   0.00041   0.02706  -0.00349   0.02048   1.00383
   D47       -1.12561   0.00120   0.02959   0.00791   0.03571  -1.08990
   D48        0.65261  -0.00114  -0.04154  -0.05169  -0.09502   0.55758
   D49       -1.45587  -0.00224  -0.04309  -0.06351  -0.10958  -1.56545
   D50        2.71835  -0.00145  -0.04056  -0.05211  -0.09435   2.62401
   D51        1.17165  -0.00064  -0.06181  -0.04019  -0.10420   1.06745
   D52       -1.65559  -0.00173  -0.04246  -0.06521  -0.10995  -1.76554
   D53       -2.65449  -0.00046  -0.00089   0.00358   0.00395  -2.65054
   D54        0.80145  -0.00155   0.01846  -0.02144  -0.00179   0.79966
   D55       -0.14194   0.00191  -0.02405   0.00314  -0.01027  -0.15222
   D56       -0.57975  -0.00104   0.09825  -0.02153   0.06009  -0.51967
   D57        1.93664   0.00263  -0.01817   0.00830   0.00321   1.93985
   D58        1.49883  -0.00033   0.10412  -0.01637   0.07358   1.57240
   D59       -2.25362   0.00046  -0.03483  -0.00515  -0.02753  -2.28115
   D60       -2.69143  -0.00249   0.08746  -0.02982   0.04284  -2.64860
   D61       -0.83316  -0.00054   0.02355   0.03049   0.04000  -0.79317
   D62        0.89615   0.00125   0.02619   0.02927   0.04413   0.94029
   D63        2.56676  -0.00186   0.03651  -0.00185   0.02859   2.59535
   D64        0.48605   0.00106   0.02257   0.06194   0.08034   0.56640
   D65       -1.64225  -0.00021   0.01856   0.05094   0.06617  -1.57608
   D66        2.62151   0.00049   0.01552   0.04975   0.06176   2.68328
   D67       -1.22651  -0.00092  -0.00999  -0.01374  -0.02283  -1.24934
   D68        2.01502  -0.00018  -0.02605  -0.02676  -0.05013   1.96490
   D69        0.13564  -0.00138  -0.03544  -0.04906  -0.07908   0.05656
   D70       -0.11214  -0.00065  -0.03323  -0.01895  -0.06110  -0.17324
   D71       -2.17901   0.00018  -0.04051  -0.03146  -0.07068  -2.24969
   D72        0.61268  -0.00151   0.04334  -0.02644   0.01630   0.62899
   D73       -2.82220  -0.00042   0.02660  -0.00272   0.02326  -2.79894
   D74       -2.09137   0.00013   0.02962   0.00081   0.03002  -2.06135
   D75        0.75694   0.00122   0.01287   0.02454   0.03698   0.79391
         Item               Value     Threshold  Converged?
 Maximum Force            0.011844     0.000450     NO 
 RMS     Force            0.002183     0.000300     NO 
 Maximum Displacement     0.265488     0.001800     NO 
 RMS     Displacement     0.053349     0.001200     NO 
 Predicted change in Energy=-4.941211D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.160105   -0.401826    0.224626
      2          6           0       -0.180437   -0.048292    1.534077
      3          6           0        1.023840    0.095847    2.354943
      4          6           0        2.305692   -0.027560    1.912053
      5          1           0       -1.122439   -0.469106   -0.284145
      6          1           0       -1.127854    0.150118    2.036748
      7          1           0        0.845519    0.372908    3.394474
      8          1           0        3.089748    0.197789    2.636832
      9          7           0        1.394519   -2.046483   -0.995554
     10          7           0        3.976648    0.033680   -0.041720
     11          6           0        4.907649   -0.944105    0.510950
     12          1           0        4.719143   -1.950168    0.051360
     13          1           0        4.755881   -1.043970    1.587269
     14          6           0        4.366885    0.539075   -1.350124
     15          1           0        3.622821    1.250103   -1.707780
     16          1           0        4.495264   -0.230053   -2.126216
     17          6           0        0.283409   -2.999611   -1.125151
     18          1           0       -0.071128   -3.342308   -0.146942
     19          1           0        0.594371   -3.881107   -1.690497
     20          1           0        5.947052   -0.656178    0.317617
     21          1           0        5.322881    1.061837   -1.262897
     22          1           0       -0.564140   -2.543010   -1.642953
     23          6           0        2.694824   -2.538101   -1.488623
     24          1           0        3.284193   -3.050920   -0.722768
     25          1           0        3.260692   -1.686156   -1.816814
     26          1           0        2.520838   -3.218151   -2.323094
     27          5           0        1.222595   -0.818578   -0.358520
     28          5           0        2.607405   -0.140121    0.377408
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.356489   0.000000
     3  C    2.487499   1.464540   0.000000
     4  C    3.011252   2.514782   1.361809   0.000000
     5  H    1.090624   2.090547   3.448256   4.095159   0.000000
     6  H    2.127197   1.090708   2.175771   3.440401   2.402085
     7  H    3.414591   2.165888   1.090498   2.118974   4.256064
     8  H    4.091433   3.459875   2.087542   1.091252   5.169079
     9  N    2.571107   3.587797   3.994097   3.655197   3.054390
    10  N    4.168133   4.446483   3.803542   2.571590   5.129547
    11  C    5.104721   5.266676   4.423322   3.094079   6.100800
    12  H    5.121956   5.460903   4.811230   3.603241   6.035742
    13  H    5.141601   5.036013   3.977013   2.672452   6.195749
    14  C    4.884543   5.416802   5.009981   3.900178   5.682025
    15  H    4.557805   5.163356   4.959106   4.058380   5.244036
    16  H    5.218086   5.940788   5.677832   4.598135   5.916837
    17  C    2.960927   3.999616   4.716052   4.706094   3.014491
    18  H    2.965201   3.699772   4.390819   4.569058   3.062576
    19  H    4.042564   5.068399   5.689129   5.545882   4.070260
    20  H    6.113158   6.276577   5.380916   4.024537   7.097522
    21  H    5.866700   6.272317   5.701197   4.513372   6.696558
    22  H    2.869802   4.057630   5.046624   5.215504   2.541483
    23  C    3.955946   4.858291   4.950037   4.244860   4.505886
    24  H    4.447296   5.110067   4.948095   4.128009   5.126067
    25  H    4.185550   5.074686   5.057924   4.191350   4.800221
    26  H    4.648657   5.676500   5.925168   5.306847   4.998803
    27  B    1.557434   2.478662   2.870289   2.637103   2.372098
    28  B    2.784051   3.019665   2.544406   1.568068   3.802317
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.405672   0.000000
     8  H    4.260346   2.375132   0.000000
     9  N    4.514674   5.042539   4.593995   0.000000
    10  N    5.512670   4.661167   2.826334   3.450257   0.000000
    11  C    6.320813   5.152682   3.021267   3.978301   1.458859
    12  H    6.522295   5.619435   3.735413   3.486894   2.120286
    13  H    6.020483   4.534805   2.327991   4.356003   2.102888
    14  C    6.466401   5.910908   4.200400   3.955476   1.455894
    15  H    6.148201   5.875021   4.501909   4.042286   2.092997
    16  H    7.006729   6.645466   4.984490   3.767284   2.164172
    17  C    4.680819   5.667174   5.679033   1.469630   4.900479
    18  H    4.252318   5.213895   5.502074   2.132469   5.271893
    19  H    5.754058   6.634504   6.449036   2.118732   5.429900
    20  H    7.325287   6.045801   3.777857   4.937907   2.118376
    21  H    7.302799   6.497114   4.576171   5.016488   2.088234
    22  H    4.594661   5.988771   6.259347   2.121793   5.460955
    23  C    5.853856   5.978172   4.965928   1.474991   3.217244
    24  H    6.109643   5.883997   4.677481   2.157354   3.233895
    25  H    6.122187   6.101666   4.838742   2.070485   2.573205
    26  H    6.608056   6.956506   6.049229   2.098514   4.230657
    27  B    3.492892   3.955602   3.673064   1.393959   2.900261
    28  B    4.097537   3.531307   2.334916   2.643924   1.442464
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.122017   0.000000
    13  H    1.091544   1.783694   0.000000
    14  C    2.440460   2.878293   3.359408   0.000000
    15  H    3.374625   3.812902   4.171804   1.089545   0.000000
    16  H    2.763074   2.784017   3.810558   1.100163   1.768363
    17  C    5.318414   4.707572   5.584331   5.408112   5.436101
    18  H    5.565287   4.992401   5.620486   6.017369   6.096861
    19  H    5.663631   4.876097   6.009264   5.821144   5.958282
    20  H    1.095737   1.803625   1.783617   2.589772   3.624664
    21  H    2.709752   3.341249   3.588782   1.093077   1.767362
    22  H    6.093953   5.579895   6.401880   5.822370   5.650004
    23  C    3.381673   2.610571   3.992681   3.504851   3.906366
    24  H    2.931952   1.967234   3.395584   3.801823   4.425349
    25  H    2.946454   2.384712   3.773033   2.528460   2.960513
    26  H    4.347409   3.475393   5.001342   4.297826   4.643088
    27  B    3.788319   3.697883   4.039926   3.565537   3.443985
    28  B    2.440358   2.800359   2.626148   2.557624   2.704035
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.139289   0.000000
    18  H    5.869888   1.095459   0.000000
    19  H    5.360691   1.092405   1.765150   0.000000
    20  H    2.874298   6.296833   6.606784   6.563831   0.000000
    21  H    1.760469   6.473840   7.052459   6.853783   2.416442
    22  H    5.583984   1.093134   1.766348   1.770568   7.056882
    23  C    2.995862   2.481939   3.177632   2.501263   4.169068
    24  H    3.375447   3.028077   3.416821   2.976718   3.729344
    25  H    1.933942   3.326827   4.078276   3.455870   3.582343
    26  H    3.586899   2.547334   3.386641   2.133299   5.027525
    27  B    3.765829   2.495335   2.843888   3.398222   4.775357
    28  B    3.136914   3.979362   4.207551   4.724776   3.379813
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.913492   0.000000
    23  C    4.462868   3.262619   0.000000
    24  H    4.621986   3.989283   1.094017   0.000000
    25  H    3.480074   3.923489   1.074117   1.749306   0.000000
    26  H    5.224343   3.230402   1.090450   1.780932   1.775025
    27  B    4.600674   2.795685   2.530089   3.060427   2.652009
    28  B    3.392508   4.462558   3.039741   3.184522   2.762538
                   26         27         28
    26  H    0.000000
    27  B    3.361984   0.000000
    28  B    4.095665   1.708681   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.177160   -0.319287    0.813387
      2          6           0       -2.403707   -1.538587    0.263800
      3          6           0       -1.382270   -2.311695   -0.446022
      4          6           0       -0.074355   -1.958995   -0.585614
      5          1           0       -3.015331    0.156009    1.324294
      6          1           0       -3.388467   -2.001768    0.336986
      7          1           0       -1.719398   -3.269396   -0.843942
      8          1           0        0.573467   -2.692059   -1.069116
      9          7           0       -0.693714    1.601196   -0.036158
     10          7           0        1.943522   -0.604389    0.254796
     11          6           0        2.574552   -0.428589   -1.048725
     12          1           0        2.323228    0.585098   -1.458843
     13          1           0        2.195068   -1.169135   -1.755161
     14          6           0        2.665365    0.034940    1.345589
     15          1           0        2.132791   -0.123048    2.282880
     16          1           0        2.822065    1.117506    1.227875
     17          6           0       -1.894430    2.375991   -0.379355
     18          1           0       -2.489115    1.878103   -1.152975
     19          1           0       -1.621829    3.363832   -0.757782
     20          1           0        3.664078   -0.521330   -0.978213
     21          1           0        3.655548   -0.419120    1.436051
     22          1           0       -2.535646    2.510261    0.495720
     23          6           0        0.582938    2.231457   -0.421554
     24          1           0        0.915694    1.959098   -1.427520
     25          1           0        1.332768    1.895237    0.270138
     26          1           0        0.473566    3.314686   -0.360457
     27          5           0       -0.790717    0.326102    0.518681
     28          5           0        0.508169   -0.740708    0.211430
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0879457      0.8365443      0.5581768
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       670.1408944122 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988664.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.710981147     A.U. after   12 cycles
             Convg  =    0.9662D-08             -V/T =  2.0096
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001942789   -0.002881665    0.005253357
      2        6          -0.002122435    0.000185748   -0.002033451
      3        6           0.002006920   -0.000654114    0.000712661
      4        6          -0.001209668   -0.000337832   -0.001248386
      5        1           0.000654230   -0.000222000   -0.001500665
      6        1           0.000437095    0.000861296    0.000075722
      7        1          -0.000242451    0.000036898    0.000569185
      8        1           0.000866842    0.000669867    0.000382680
      9        7          -0.000604488   -0.014683743   -0.009152801
     10        7          -0.003754685   -0.004999553   -0.004165639
     11        6           0.000331715   -0.005339888   -0.002051394
     12        1           0.010111397    0.011748801    0.006934931
     13        1           0.001038365   -0.000098900    0.000986575
     14        6          -0.003540625   -0.000735570    0.002740224
     15        1          -0.001290783    0.000983158   -0.000548907
     16        1           0.000619572   -0.002897517   -0.000646769
     17        6           0.000344240   -0.001333696    0.002033244
     18        1           0.000213491    0.000014327    0.000232336
     19        1          -0.000067041   -0.000068715   -0.001133031
     20        1           0.000815785   -0.000185041    0.000900604
     21        1           0.002473637    0.002048403   -0.000403154
     22        1          -0.000845429    0.000456735   -0.000599261
     23        6          -0.014415089    0.001211768    0.003835783
     24        1          -0.003369833   -0.004994717    0.000820551
     25        1           0.006571298    0.003103161   -0.006285464
     26        1           0.003246001   -0.000920485   -0.002472356
     27        5           0.001164992    0.018482424    0.000370846
     28        5           0.002509736    0.000550848    0.006392577
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018482424 RMS     0.004303998

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.014784138 RMS     0.001836699
 Search for a local minimum.
 Step number  12 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   11   12
 DE= -5.95D-03 DEPred=-4.94D-03 R= 1.20D+00
 SS=  1.41D+00  RLast= 6.33D-01 DXNew= 3.6879D+00 1.8985D+00
 Trust test= 1.20D+00 RLast= 6.33D-01 DXMaxT set to 2.19D+00
 ITU=  1  1  1  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00206   0.00476   0.00513   0.00771   0.00810
     Eigenvalues ---    0.00966   0.01373   0.01536   0.01788   0.01841
     Eigenvalues ---    0.01907   0.02029   0.02096   0.02273   0.02764
     Eigenvalues ---    0.03538   0.04253   0.04295   0.04584   0.05051
     Eigenvalues ---    0.06581   0.06969   0.07190   0.07256   0.07566
     Eigenvalues ---    0.08541   0.09486   0.09897   0.09956   0.10823
     Eigenvalues ---    0.11918   0.12087   0.12660   0.13801   0.14663
     Eigenvalues ---    0.15336   0.15867   0.15955   0.15999   0.16032
     Eigenvalues ---    0.16034   0.16072   0.16356   0.18610   0.18996
     Eigenvalues ---    0.20244   0.21454   0.21941   0.22675   0.24168
     Eigenvalues ---    0.25052   0.26208   0.28424   0.30342   0.31028
     Eigenvalues ---    0.31857   0.31876   0.31895   0.32278   0.33615
     Eigenvalues ---    0.34981   0.34994   0.35056   0.35399   0.35491
     Eigenvalues ---    0.35607   0.36342   0.36792   0.37222   0.37232
     Eigenvalues ---    0.37397   0.37663   0.38898   0.40484   0.42336
     Eigenvalues ---    0.45358   0.53459   0.67092
 RFO step:  Lambda=-4.35375632D-03 EMin= 2.06181701D-03
 Quartic linear search produced a step of  1.27523.
 Iteration  1 RMS(Cart)=  0.08139650 RMS(Int)=  0.02827707
 Iteration  2 RMS(Cart)=  0.02255167 RMS(Int)=  0.00565278
 Iteration  3 RMS(Cart)=  0.00238666 RMS(Int)=  0.00498980
 Iteration  4 RMS(Cart)=  0.00001729 RMS(Int)=  0.00498979
 Iteration  5 RMS(Cart)=  0.00000016 RMS(Int)=  0.00498979
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56339  -0.00055  -0.00084  -0.00119  -0.00245   2.56094
    R2        2.06098   0.00014  -0.00237   0.00098  -0.00139   2.05959
    R3        2.94312   0.00146   0.00628  -0.00538   0.00114   2.94426
    R4        2.76758   0.00220   0.00035   0.00413   0.00383   2.77141
    R5        2.06114  -0.00019   0.00043  -0.00052  -0.00009   2.06105
    R6        2.57345   0.00013   0.00043  -0.00138  -0.00130   2.57214
    R7        2.06074   0.00059   0.00411  -0.00123   0.00288   2.06362
    R8        2.06217   0.00101   0.00765  -0.00256   0.00509   2.06726
    R9        2.96322  -0.00065   0.01241  -0.00071   0.01193   2.97515
   R10        2.77720   0.00082   0.00829  -0.00336   0.00493   2.78213
   R11        2.78733  -0.00140   0.01096  -0.00641   0.00120   2.78853
   R12        2.63420   0.01478  -0.01484   0.02833   0.00722   2.64142
   R13        2.75684   0.00162  -0.02455   0.00249  -0.02153   2.73531
   R14        2.75124   0.00070   0.00333  -0.00263  -0.00173   2.74951
   R15        2.72586  -0.00072  -0.02380   0.00115  -0.02264   2.70322
   R16        2.12030  -0.00638   0.00374  -0.01678  -0.00398   2.11633
   R17        2.06272   0.00084   0.00251   0.00058   0.00308   2.06580
   R18        2.07064   0.00057   0.00294  -0.00033   0.00261   2.07325
   R19        4.93326   0.00686   0.36267   0.09607   0.46425   5.39751
   R20        3.71753   0.00599   0.35363   0.09313   0.45219   4.16972
   R21        2.05894   0.00170   0.01327  -0.00564   0.00763   2.06657
   R22        2.07901   0.00238  -0.01316   0.00948  -0.00601   2.07300
   R23        2.06562   0.00311   0.01359  -0.00141   0.01218   2.07780
   R24        3.65462  -0.00294   0.21633   0.04360   0.25689   3.91151
   R25        2.07012   0.00013   0.00156  -0.00038   0.00118   2.07130
   R26        2.06435   0.00063   0.00521  -0.00173   0.00348   2.06782
   R27        2.06572   0.00113   0.00308  -0.00015   0.00292   2.06865
   R28        2.06739   0.00269   0.03689  -0.01292   0.01618   2.08358
   R29        2.02979   0.00486  -0.00955   0.01326   0.00215   2.03194
   R30        2.06065   0.00195   0.00730  -0.00053   0.00677   2.06743
   R31        3.22894   0.00089  -0.02550   0.00840  -0.01768   3.21126
    A1        2.04112   0.00151   0.00109   0.00746   0.00787   2.04899
    A2        2.03140   0.00035  -0.01630   0.00784  -0.00865   2.02275
    A3        2.20458  -0.00175   0.01989  -0.01484   0.00450   2.20908
    A4        2.15842  -0.00044   0.00426  -0.00176   0.00202   2.16044
    A5        2.10054   0.00068  -0.00139   0.00363   0.00247   2.10302
    A6        2.02422  -0.00024  -0.00287  -0.00187  -0.00450   2.01973
    A7        2.19297   0.00014   0.00494  -0.00051   0.00415   2.19713
    A8        2.00958  -0.00022  -0.00141  -0.00159  -0.00287   2.00671
    A9        2.07941   0.00008  -0.00322   0.00185  -0.00123   2.07818
   A10        2.02817   0.00017  -0.00851   0.00236  -0.00651   2.02166
   A11        2.10123   0.00033  -0.01113   0.00250  -0.00806   2.09317
   A12        2.12538  -0.00051   0.01559  -0.00396   0.01118   2.13657
   A13        2.00520   0.00152  -0.00960   0.00359  -0.00462   2.00058
   A14        2.11571   0.00185  -0.00539   0.00320  -0.00244   2.11327
   A15        2.15927  -0.00342   0.01243  -0.00983  -0.00263   2.15664
   A16        1.98457  -0.00112  -0.02179   0.01545  -0.02128   1.96329
   A17        1.99868   0.00159   0.05978   0.01410   0.07097   2.06965
   A18        2.16203   0.00031   0.05060  -0.01141   0.02911   2.19114
   A19        1.91620  -0.00046   0.04236  -0.02440   0.02427   1.94048
   A20        1.92425   0.00053   0.01144   0.00741   0.01847   1.94272
   A21        1.94164   0.00057   0.00763   0.00458   0.00993   1.95157
   A22        1.87392   0.00027  -0.03582   0.01245  -0.02338   1.85054
   A23        1.89939  -0.00012  -0.02214   0.00661  -0.02053   1.87885
   A24        1.90701  -0.00082  -0.00472  -0.00633  -0.01144   1.89557
   A25        2.18199   0.00140  -0.16591   0.00051  -0.16611   2.01588
   A26        2.47422   0.00055  -0.19903  -0.02859  -0.21861   2.25561
   A27        1.91612   0.00004   0.01367  -0.00507   0.00577   1.92189
   A28        2.00707   0.00083  -0.01620   0.00304  -0.02475   1.98232
   A29        1.90575   0.00007  -0.00992   0.00564   0.00417   1.90992
   A30        1.88005   0.00036   0.01482  -0.00095   0.02313   1.90318
   A31        1.88742  -0.00024  -0.00111   0.00004  -0.00173   1.88569
   A32        1.86354  -0.00112  -0.00061  -0.00281  -0.00596   1.85758
   A33        1.91667  -0.00088  -0.08614  -0.03656  -0.12350   1.79317
   A34        1.94855  -0.00020  -0.00106  -0.00016  -0.00123   1.94732
   A35        1.93238  -0.00001   0.00635  -0.00425   0.00210   1.93448
   A36        1.93592  -0.00008  -0.00512  -0.00130  -0.00642   1.92950
   A37        1.87740   0.00043  -0.00136   0.00584   0.00448   1.88188
   A38        1.87834   0.00021   0.00130   0.00164   0.00293   1.88127
   A39        1.88874  -0.00033  -0.00011  -0.00146  -0.00157   1.88718
   A40        1.99471   0.00155   0.04223   0.01719   0.05473   2.04944
   A41        1.97920  -0.00106  -0.00604  -0.01015  -0.00831   1.97088
   A42        1.87780   0.00198   0.02183   0.00416   0.02977   1.90757
   A43        1.89971   0.00139  -0.02861   0.02046  -0.00938   1.89033
   A44        1.15174  -0.00068  -0.01094  -0.01017  -0.01978   1.13196
   A45        2.36828  -0.00276  -0.01076  -0.03476  -0.04099   2.32729
   A46        1.87746   0.00003   0.01602  -0.00247   0.00493   1.88238
   A47        1.90639  -0.00028   0.00621  -0.00016   0.00443   1.91083
   A48        1.92291  -0.00214  -0.00855  -0.01265  -0.02199   1.90092
   A49        2.95357  -0.00072  -0.03645  -0.01216  -0.06279   2.89078
   A50        2.11335  -0.00101   0.01275  -0.01432   0.00019   2.11354
   A51        2.03982   0.00021   0.01860  -0.00158   0.01764   2.05746
   A52        2.03380  -0.00005  -0.04068  -0.00051  -0.04626   1.98754
   A53        2.04695   0.00108   0.00792   0.01281   0.01599   2.06294
   A54        1.86929   0.00027  -0.00945   0.00485  -0.00543   1.86386
   A55        2.33507  -0.00121   0.00341  -0.01536  -0.00620   2.32887
    D1       -3.13335  -0.00010   0.00252  -0.00468  -0.00307  -3.13642
    D2        0.00529  -0.00019   0.00045  -0.00408  -0.00413   0.00116
    D3        0.11901  -0.00093  -0.03654  -0.00775  -0.04485   0.07416
    D4       -3.02553  -0.00102  -0.03860  -0.00716  -0.04591  -3.07144
    D5        2.18654  -0.00021  -0.01915  -0.02087  -0.04268   2.14385
    D6       -0.48199   0.00174   0.01331   0.01690   0.03154  -0.45046
    D7       -0.83245  -0.00138  -0.06026  -0.02609  -0.08900  -0.92145
    D8        2.78220   0.00057  -0.02780   0.01168  -0.01478   2.76742
    D9        0.06741   0.00004   0.01437   0.00567   0.01998   0.08739
   D10       -3.12800   0.00009   0.02066   0.00027   0.02112  -3.10688
   D11       -3.07135   0.00012   0.01635   0.00510   0.02098  -3.05037
   D12        0.01642   0.00017   0.02264  -0.00031   0.02212   0.03854
   D13        3.05005   0.00003   0.00723  -0.00694   0.00061   3.05066
   D14        0.15778   0.00009   0.02304  -0.01024   0.01299   0.17077
   D15       -0.03576  -0.00001   0.00064  -0.00124  -0.00054  -0.03630
   D16       -2.92803   0.00005   0.01645  -0.00453   0.01184  -2.91618
   D17        2.90452   0.00032  -0.03864   0.01018  -0.02978   2.87474
   D18       -0.46854   0.00062  -0.03174   0.01573  -0.01494  -0.48348
   D19        0.02639   0.00028  -0.01840   0.00571  -0.01375   0.01264
   D20        2.93651   0.00057  -0.01150   0.01127   0.00109   2.93760
   D21        1.96562  -0.00068  -0.06797  -0.06121  -0.12933   1.83629
   D22       -0.12559  -0.00109  -0.06982  -0.06562  -0.13560  -0.26119
   D23       -2.22276  -0.00061  -0.07052  -0.06012  -0.13079  -2.35354
   D24       -1.09568   0.00026  -0.02496  -0.02016  -0.04497  -1.14064
   D25        3.09629  -0.00015  -0.02682  -0.02457  -0.05123   3.04506
   D26        0.99913   0.00033  -0.02751  -0.01907  -0.04642   0.95271
   D27       -2.40274  -0.00031   0.02816   0.00057   0.02974  -2.37300
   D28       -1.56825   0.00017   0.05580   0.00086   0.05123  -1.51702
   D29        2.64092  -0.00055   0.02513   0.00724   0.03001   2.67093
   D30        0.55745   0.00010   0.03854   0.00860   0.04474   0.60220
   D31        0.65630  -0.00099  -0.01661  -0.04094  -0.05699   0.59931
   D32        1.49079  -0.00051   0.01103  -0.04064  -0.03550   1.45529
   D33       -0.58323  -0.00123  -0.01964  -0.03426  -0.05672  -0.63995
   D34       -2.66669  -0.00058  -0.00623  -0.03290  -0.04199  -2.70868
   D35       -0.01396   0.00040  -0.02546   0.00232  -0.02726  -0.04121
   D36        2.65612  -0.00148  -0.04304  -0.03558  -0.08281   2.57331
   D37       -3.06797   0.00116   0.02211   0.04639   0.06496  -3.00301
   D38       -0.39789  -0.00072   0.00452   0.00848   0.00940  -0.38849
   D39       -1.39821  -0.00040  -0.08719  -0.00337  -0.08477  -1.48297
   D40        2.82387  -0.00077  -0.07570  -0.00821  -0.08261   2.74126
   D41        0.70533  -0.00049  -0.08247  -0.00831  -0.08768   0.61765
   D42        1.22647   0.00101   0.06269   0.02365   0.08992   1.31640
   D43       -0.83464   0.00063   0.07418   0.01881   0.09208  -0.74256
   D44       -2.95318   0.00092   0.06741   0.01871   0.08701  -2.86617
   D45        3.12686   0.00063   0.04468  -0.04166  -0.00532   3.12154
   D46        1.00383  -0.00045   0.02611  -0.03866  -0.02234   0.98149
   D47       -1.08990   0.00040   0.04554  -0.04124  -0.00147  -1.09137
   D48        0.55758  -0.00130  -0.12117  -0.08136  -0.20704   0.35054
   D49       -1.56545  -0.00238  -0.13974  -0.07836  -0.22406  -1.78951
   D50        2.62401  -0.00153  -0.12031  -0.08094  -0.20320   2.42081
   D51        1.06745  -0.00096  -0.13288  -0.04979  -0.18793   0.87952
   D52       -1.76554  -0.00176  -0.14020  -0.06247  -0.20923  -1.97476
   D53       -2.65054   0.00019   0.00504  -0.00950  -0.00248  -2.65302
   D54        0.79966  -0.00060  -0.00228  -0.02218  -0.02378   0.77588
   D55       -0.15222   0.00084  -0.01310  -0.00911  -0.01156  -0.16378
   D56       -0.51967  -0.00090   0.07663  -0.02075   0.04107  -0.47860
   D57        1.93985   0.00139   0.00410  -0.00662   0.01030   1.95015
   D58        1.57240  -0.00035   0.09383  -0.01827   0.06292   1.63533
   D59       -2.28115   0.00050  -0.03510  -0.00368  -0.02571  -2.30686
   D60       -2.64860  -0.00124   0.05463  -0.01533   0.02692  -2.62168
   D61       -0.79317  -0.00035   0.05101   0.03786   0.07639  -0.71678
   D62        0.94029   0.00109   0.05628   0.03229   0.08224   1.02252
   D63        2.59535  -0.00174   0.03646   0.01607   0.04740   2.64275
   D64        0.56640   0.00105   0.10246   0.07460   0.16300   0.72940
   D65       -1.57608   0.00017   0.08438   0.07984   0.15514  -1.42094
   D66        2.68328   0.00084   0.07876   0.08167   0.14878   2.83205
   D67       -1.24934   0.00156  -0.02911   0.02284   0.00323  -1.24611
   D68        1.96490  -0.00002  -0.06392  -0.04696  -0.10741   1.85749
   D69        0.05656  -0.00091  -0.10084  -0.06271  -0.15398  -0.09742
   D70       -0.17324   0.00009  -0.07792  -0.03579  -0.11803  -0.29127
   D71       -2.24969   0.00162  -0.09013  -0.02697  -0.11390  -2.36358
   D72        0.62899  -0.00154   0.02079  -0.02042  -0.00145   0.62753
   D73       -2.79894  -0.00067   0.02966  -0.00720   0.02096  -2.77797
   D74       -2.06135   0.00058   0.03829   0.01940   0.05628  -2.00507
   D75        0.79391   0.00146   0.04715   0.03262   0.07869   0.87261
         Item               Value     Threshold  Converged?
 Maximum Force            0.014784     0.000450     NO 
 RMS     Force            0.001837     0.000300     NO 
 Maximum Displacement     0.404756     0.001800     NO 
 RMS     Displacement     0.092383     0.001200     NO 
 Predicted change in Energy=-4.822178D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.185643   -0.350540    0.190639
      2          6           0       -0.185004   -0.033863    1.508313
      3          6           0        1.025252    0.012387    2.335334
      4          6           0        2.301269   -0.155247    1.892246
      5          1           0       -1.145704   -0.348348   -0.325239
      6          1           0       -1.117102    0.210367    2.019283
      7          1           0        0.855943    0.251044    3.387422
      8          1           0        3.088358   -0.000420    2.636047
      9          7           0        1.351380   -2.013830   -1.034874
     10          7           0        3.951169   -0.038518   -0.087016
     11          6           0        4.973982   -0.860188    0.524431
     12          1           0        4.933330   -1.910746    0.138584
     13          1           0        4.833158   -0.930294    1.606230
     14          6           0        4.371043    0.512334   -1.366561
     15          1           0        3.564200    1.108022   -1.802550
     16          1           0        4.684849   -0.249677   -2.090601
     17          6           0        0.243597   -2.980893   -1.106224
     18          1           0       -0.037854   -3.345426   -0.111588
     19          1           0        0.521710   -3.847197   -1.714124
     20          1           0        5.980935   -0.471991    0.326908
     21          1           0        5.237352    1.172065   -1.214193
     22          1           0       -0.641226   -2.519181   -1.555935
     23          6           0        2.658625   -2.543237   -1.468827
     24          1           0        3.212142   -3.040453   -0.655145
     25          1           0        3.265805   -1.734635   -1.834438
     26          1           0        2.488374   -3.254776   -2.282239
     27          5           0        1.188768   -0.775253   -0.407764
     28          5           0        2.597061   -0.195952    0.346439
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.355193   0.000000
     3  C    2.489518   1.466568   0.000000
     4  C    3.019659   2.518668   1.361120   0.000000
     5  H    1.089886   2.093743   3.452800   4.103188   0.000000
     6  H    2.127480   1.090663   2.174572   3.440213   2.410345
     7  H    3.415586   2.166978   1.092022   2.118865   4.260248
     8  H    4.101425   3.462341   2.084946   1.093947   5.178567
     9  N    2.575045   3.570510   3.945911   3.595087   3.084289
    10  N    4.157844   4.433173   3.798864   2.579395   5.111836
    11  C    5.195468   5.316575   4.430940   3.084032   6.199555
    12  H    5.351714   5.621049   4.878240   3.617299   6.293717
    13  H    5.246749   5.098541   3.990036   2.663262   6.309994
    14  C    4.892117   5.414868   5.014807   3.917838   5.679755
    15  H    4.490159   5.130521   4.976822   4.103945   5.146519
    16  H    5.379212   6.059226   5.748933   4.642569   6.092749
    17  C    2.963926   3.962889   4.627638   4.605335   3.077399
    18  H    3.013723   3.689469   4.288652   4.434421   3.202414
    19  H    4.044142   5.042327   5.616766   5.459234   4.117186
    20  H    6.169279   6.293367   5.369096   4.011303   7.157483
    21  H    5.805235   6.186133   5.629013   4.475747   6.621579
    22  H    2.821538   3.971720   4.932338   5.112378   2.545904
    23  C    3.956212   4.821467   4.865261   4.138480   4.538530
    24  H    4.415419   5.026006   4.800551   3.955162   5.132942
    25  H    4.234283   5.096537   5.045708   4.160886   4.864246
    26  H    4.658334   5.647080   5.842693   5.202731   5.048138
    27  B    1.558035   2.471489   2.858619   2.629089   2.374620
    28  B    2.791346   3.019289   2.543559   1.574379   3.805610
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.401325   0.000000
     8  H    4.255669   2.368856   0.000000
     9  N    4.513128   4.993176   4.532832   0.000000
    10  N    5.494161   4.662188   2.856741   3.399881   0.000000
    11  C    6.362544   5.137100   2.958665   4.109205   1.447465
    12  H    6.681607   5.643879   3.645625   3.770676   2.126210
    13  H    6.072669   4.515135   2.229240   4.502472   2.107190
    14  C    6.455606   5.918154   4.234273   3.950935   1.454980
    15  H    6.109564   5.916492   4.599588   3.902801   2.099370
    16  H    7.124985   6.702237   4.995209   3.916480   2.144114
    17  C    4.669522   5.568953   5.566011   1.472238   4.841740
    18  H    4.283579   5.096719   5.339641   2.134380   5.181559
    19  H    5.752205   6.552333   6.348966   2.123904   5.377240
    20  H    7.328838   6.012908   3.731153   5.066014   2.116407
    21  H    7.194394   6.420272   4.562592   5.028207   2.095306
    22  H    4.523170   5.861095   6.150338   2.120698   5.422315
    23  C    5.831411   5.885646   4.847740   1.475628   3.139058
    24  H    6.038439   5.720837   4.482083   2.158838   3.143333
    25  H    6.151753   6.084257   4.798356   2.093389   2.529826
    26  H    6.596193   6.862992   5.927929   2.094904   4.159698
    27  B    3.489848   3.945566   3.670639   1.397778   2.876893
    28  B    4.093715   3.532545   2.349874   2.600851   1.430482
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.119911   0.000000
    13  H    1.093177   1.767853   0.000000
    14  C    2.413132   2.907395   3.336497   0.000000
    15  H    3.358002   3.841286   4.169504   1.093584   0.000000
    16  H    2.700873   2.791086   3.761887   1.096982   1.783865
    17  C    5.434424   4.968739   5.711955   5.413522   5.313238
    18  H    5.630225   5.180113   5.701800   5.991298   5.972215
    19  H    5.809998   5.161857   6.174274   5.826120   5.815390
    20  H    1.097117   1.789681   1.778792   2.535446   3.587706
    21  H    2.687421   3.380260   3.540914   1.099524   1.774740
    22  H    6.213754   5.858094   6.518644   5.860783   5.559049
    23  C    3.488067   2.856239   4.097091   3.504190   3.776656
    24  H    3.041223   2.206521   3.492031   3.804138   4.318603
    25  H    3.040853   2.589299   3.865457   2.547417   2.858453
    26  H    4.448561   3.693862   5.101120   4.309760   4.519016
    27  B    3.899236   3.950897   4.166747   3.564273   3.336889
    28  B    2.474398   2.905491   2.669543   2.565746   2.693299
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.305965   0.000000
    18  H    5.983652   1.096084   0.000000
    19  H    5.515036   1.094245   1.770030   0.000000
    20  H    2.752019   6.423823   6.683916   6.735055   0.000000
    21  H    1.759176   6.495868   7.032159   6.905086   2.372936
    22  H    5.814085   1.094682   1.769993   1.772306   7.182555
    23  C    3.122916   2.481005   3.123557   2.515331   4.307258
    24  H    3.466675   3.003211   3.309220   3.001782   3.902261
    25  H    2.069881   3.349208   4.059190   3.465177   3.692914
    26  H    3.727177   2.548930   3.331932   2.131076   5.171994
    27  B    3.915450   2.499209   2.863235   3.404172   4.857630
    28  B    3.209503   3.924910   4.131798   4.678097   3.395170
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.949803   0.000000
    23  C    4.529696   3.301088   0.000000
    24  H    4.707369   3.991439   1.102580   0.000000
    25  H    3.566596   3.994742   1.075256   1.760333   0.000000
    26  H    5.319260   3.295908   1.094035   1.793658   1.765150
    27  B    4.564362   2.776411   2.532213   3.047355   2.696274
    28  B    3.358301   4.416211   2.967950   3.077772   2.751543
                   26         27         28
    26  H    0.000000
    27  B    3.369075   0.000000
    28  B    4.034621   1.699323   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.179650   -0.371903    0.861313
      2          6           0       -2.362223   -1.589413    0.294845
      3          6           0       -1.329697   -2.295955   -0.470341
      4          6           0       -0.041497   -1.889184   -0.636853
      5          1           0       -3.017339    0.055759    1.411981
      6          1           0       -3.316363   -2.108420    0.393806
      7          1           0       -1.642465   -3.253521   -0.891950
      8          1           0        0.614017   -2.586818   -1.166313
      9          7           0       -0.749368    1.580700   -0.017601
     10          7           0        1.932491   -0.490727    0.258115
     11          6           0        2.676178   -0.473103   -0.983567
     12          1           0        2.529491    0.493718   -1.529406
     13          1           0        2.333815   -1.258196   -1.662870
     14          6           0        2.661591    0.132124    1.352390
     15          1           0        2.057802    0.115848    2.264036
     16          1           0        2.967640    1.164760    1.144148
     17          6           0       -1.972844    2.286617   -0.432657
     18          1           0       -2.485350    1.760514   -1.246262
     19          1           0       -1.739752    3.297162   -0.781714
     20          1           0        3.752899   -0.600350   -0.815792
     21          1           0        3.584831   -0.433014    1.545262
     22          1           0       -2.672268    2.368642    0.405440
     23          6           0        0.506681    2.209428   -0.469839
     24          1           0        0.813699    1.880071   -1.476292
     25          1           0        1.296681    1.957514    0.214715
     26          1           0        0.368036    3.294640   -0.467535
     27          5           0       -0.811402    0.314893    0.572032
     28          5           0        0.515708   -0.680851    0.204648
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1106486      0.8212800      0.5609203
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       670.4145044764 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988671.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.717473907     A.U. after   12 cycles
             Convg  =    0.8853D-08             -V/T =  2.0097
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000301693   -0.000069923    0.003061419
      2        6          -0.001749393    0.000408555    0.000084090
      3        6           0.000566483   -0.000297429    0.001283378
      4        6          -0.000478416    0.000598681   -0.002212181
      5        1           0.000247655   -0.000347367   -0.001324787
      6        1           0.000105086   -0.000217867    0.000140186
      7        1          -0.000056403   -0.000260151   -0.000355611
      8        1          -0.000300260    0.000140716   -0.001037735
      9        7          -0.000634380   -0.013709579   -0.008344527
     10        7          -0.000588038   -0.001459031   -0.004312076
     11        6           0.006123920   -0.009944911    0.005733518
     12        1           0.004060047    0.010928318    0.001925716
     13        1           0.000221645    0.001300049   -0.000075388
     14        6          -0.004732734    0.002588251    0.002057159
     15        1           0.000467361   -0.001708173   -0.000294211
     16        1           0.000079954   -0.003142564   -0.002725087
     17        6           0.000758720    0.000549584   -0.000287962
     18        1           0.000176191   -0.000322621   -0.000045724
     19        1          -0.000146814    0.000788826   -0.000577631
     20        1          -0.000371401    0.000779309    0.000996606
     21        1          -0.001022383    0.000317792   -0.000269565
     22        1           0.000158807   -0.000085089    0.000568585
     23        6          -0.012314199   -0.003758746    0.003617753
     24        1          -0.004295387   -0.001871621   -0.003076443
     25        1           0.005032326    0.004255483   -0.004077122
     26        1           0.003741179   -0.001111195    0.000195658
     27        5           0.001564460    0.012350789    0.001151051
     28        5           0.003084282    0.003299914    0.008200929
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013709579 RMS     0.003783040

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.013337948 RMS     0.001803272
 Search for a local minimum.
 Step number  13 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   12   13
 DE= -6.49D-03 DEPred=-4.82D-03 R= 1.35D+00
 SS=  1.41D+00  RLast= 1.07D+00 DXNew= 3.6879D+00 3.1961D+00
 Trust test= 1.35D+00 RLast= 1.07D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00235   0.00329   0.00543   0.00799   0.00810
     Eigenvalues ---    0.01036   0.01378   0.01563   0.01787   0.01802
     Eigenvalues ---    0.01906   0.02038   0.02113   0.02188   0.02767
     Eigenvalues ---    0.03594   0.04245   0.04378   0.04462   0.05330
     Eigenvalues ---    0.06527   0.06970   0.07196   0.07283   0.07776
     Eigenvalues ---    0.08691   0.09518   0.09809   0.09992   0.11008
     Eigenvalues ---    0.11753   0.12098   0.13182   0.13898   0.14834
     Eigenvalues ---    0.15402   0.15983   0.16000   0.16001   0.16063
     Eigenvalues ---    0.16098   0.16399   0.16948   0.18540   0.19334
     Eigenvalues ---    0.20492   0.21156   0.21952   0.22627   0.24065
     Eigenvalues ---    0.24928   0.26122   0.28143   0.30344   0.31183
     Eigenvalues ---    0.31857   0.31888   0.31899   0.32202   0.33367
     Eigenvalues ---    0.34967   0.35004   0.35117   0.35316   0.35499
     Eigenvalues ---    0.35627   0.36268   0.36970   0.37225   0.37233
     Eigenvalues ---    0.37637   0.38190   0.39095   0.40559   0.42377
     Eigenvalues ---    0.45065   0.52812   0.65691
 RFO step:  Lambda=-3.62170217D-03 EMin= 2.35231294D-03
 Quartic linear search produced a step of  0.69617.
 Iteration  1 RMS(Cart)=  0.07854643 RMS(Int)=  0.02243694
 Iteration  2 RMS(Cart)=  0.01981824 RMS(Int)=  0.00385244
 Iteration  3 RMS(Cart)=  0.00019156 RMS(Int)=  0.00384897
 Iteration  4 RMS(Cart)=  0.00000103 RMS(Int)=  0.00384897
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00384897
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56094   0.00037  -0.00170   0.00036  -0.00172   2.55922
    R2        2.05959   0.00041  -0.00097   0.00117   0.00020   2.05979
    R3        2.94426   0.00100   0.00079   0.00244   0.00360   2.94786
    R4        2.77141   0.00071   0.00267   0.00225   0.00421   2.77562
    R5        2.06105  -0.00007  -0.00006  -0.00028  -0.00034   2.06072
    R6        2.57214   0.00046  -0.00091   0.00080  -0.00053   2.57161
    R7        2.06362  -0.00039   0.00200  -0.00108   0.00092   2.06454
    R8        2.06726  -0.00090   0.00355  -0.00231   0.00123   2.06849
    R9        2.97515  -0.00216   0.00830  -0.00346   0.00511   2.98025
   R10        2.78213  -0.00130   0.00343  -0.00559  -0.00216   2.77997
   R11        2.78853  -0.00284   0.00084  -0.00520  -0.00733   2.78120
   R12        2.64142   0.01334   0.00502   0.02265   0.02357   2.66499
   R13        2.73531   0.00455  -0.01499   0.01074  -0.00321   2.73210
   R14        2.74951   0.00090  -0.00120   0.00395  -0.00234   2.74718
   R15        2.70322  -0.00101  -0.01576   0.00086  -0.01449   2.68873
   R16        2.11633  -0.00400  -0.00277  -0.01424  -0.01052   2.10581
   R17        2.06580  -0.00019   0.00215  -0.00215   0.00000   2.06580
   R18        2.07325  -0.00024   0.00182  -0.00124   0.00058   2.07383
   R19        5.39751   0.00524   0.32320   0.08769   0.41100   5.80851
   R20        4.16972   0.00541   0.31480   0.07680   0.39578   4.56550
   R21        2.06657  -0.00116   0.00531  -0.00209   0.00323   2.06980
   R22        2.07300   0.00355  -0.00419   0.00796   0.00045   2.07345
   R23        2.07780  -0.00065   0.00848  -0.00221   0.00627   2.08407
   R24        3.91151  -0.00313   0.17884   0.03280   0.21155   4.12306
   R25        2.07130   0.00002   0.00082   0.00064   0.00146   2.07276
   R26        2.06782  -0.00034   0.00242  -0.00029   0.00213   2.06996
   R27        2.06865  -0.00040   0.00204  -0.00161   0.00042   2.06907
   R28        2.08358  -0.00179   0.01127   0.00013   0.01053   2.09411
   R29        2.03194   0.00433   0.00150   0.00499   0.00825   2.04019
   R30        2.06743   0.00000   0.00472  -0.00027   0.00445   2.07188
   R31        3.21126   0.00192  -0.01231   0.01039  -0.00085   3.21041
    A1        2.04899   0.00073   0.00548   0.00334   0.00816   2.05714
    A2        2.02275   0.00131  -0.00602   0.00747   0.00205   2.02480
    A3        2.20908  -0.00204   0.00313  -0.01159  -0.00914   2.19994
    A4        2.16044  -0.00097   0.00141  -0.00367  -0.00246   2.15798
    A5        2.10302   0.00064   0.00172   0.00276   0.00457   2.10759
    A6        2.01973   0.00033  -0.00313   0.00092  -0.00212   2.01761
    A7        2.19713  -0.00031   0.00289  -0.00060   0.00204   2.19917
    A8        2.00671   0.00005  -0.00200  -0.00081  -0.00269   2.00402
    A9        2.07818   0.00026  -0.00086   0.00154   0.00082   2.07900
   A10        2.02166  -0.00004  -0.00453   0.00178  -0.00317   2.01849
   A11        2.09317   0.00131  -0.00561   0.00790   0.00297   2.09614
   A12        2.13657  -0.00117   0.00778  -0.00536   0.00209   2.13866
   A13        2.00058   0.00123  -0.00321  -0.00034  -0.00251   1.99807
   A14        2.11327   0.00174  -0.00170   0.00345   0.00098   2.11425
   A15        2.15664  -0.00304  -0.00183  -0.00555  -0.01266   2.14398
   A16        1.96329   0.00318  -0.01482   0.02337   0.00150   1.96479
   A17        2.06965  -0.00026   0.04941   0.00032   0.04724   2.11689
   A18        2.19114  -0.00278   0.02026  -0.02188  -0.01305   2.17808
   A19        1.94048  -0.00290   0.01690  -0.01691   0.00330   1.94378
   A20        1.94272  -0.00002   0.01286  -0.00380   0.00647   1.94919
   A21        1.95157   0.00051   0.00692  -0.00177   0.00616   1.95773
   A22        1.85054   0.00268  -0.01627   0.01635   0.00174   1.85229
   A23        1.87885   0.00072  -0.01430   0.01083  -0.00761   1.87124
   A24        1.89557  -0.00083  -0.00797  -0.00315  -0.01115   1.88442
   A25        2.01588   0.00441  -0.11564   0.00731  -0.10829   1.90759
   A26        2.25561   0.00357  -0.15219  -0.00735  -0.15171   2.10390
   A27        1.92189   0.00028   0.00402  -0.00069   0.00117   1.92306
   A28        1.98232   0.00149  -0.01723   0.01260  -0.02045   1.96187
   A29        1.90992  -0.00054   0.00291  -0.00068   0.01215   1.92208
   A30        1.90318  -0.00060   0.01610  -0.01136   0.01382   1.91700
   A31        1.88569   0.00013  -0.00120   0.00008  -0.00207   1.88363
   A32        1.85758  -0.00084  -0.00415  -0.00044  -0.00407   1.85352
   A33        1.79317  -0.00006  -0.08598  -0.03117  -0.11874   1.67443
   A34        1.94732   0.00026  -0.00085   0.00260   0.00174   1.94907
   A35        1.93448  -0.00044   0.00146  -0.00260  -0.00116   1.93332
   A36        1.92950   0.00004  -0.00447  -0.00120  -0.00568   1.92381
   A37        1.88188   0.00028   0.00312   0.00255   0.00566   1.88754
   A38        1.88127  -0.00009   0.00204  -0.00072   0.00132   1.88259
   A39        1.88718  -0.00004  -0.00109  -0.00059  -0.00170   1.88548
   A40        2.04944  -0.00009   0.03810   0.00096   0.03454   2.08398
   A41        1.97088  -0.00017  -0.00579   0.00262  -0.00133   1.96955
   A42        1.90757  -0.00022   0.02072  -0.00710   0.01770   1.92527
   A43        1.89033   0.00242  -0.00653   0.02109   0.01438   1.90471
   A44        1.13196   0.00025  -0.01377  -0.00283  -0.01732   1.11464
   A45        2.32729  -0.00223  -0.02854  -0.02087  -0.04547   2.28182
   A46        1.88238   0.00017   0.00343  -0.00406  -0.00481   1.87758
   A47        1.91083  -0.00087   0.00309  -0.00826  -0.00478   1.90605
   A48        1.90092  -0.00141  -0.01531  -0.00484  -0.02254   1.87838
   A49        2.89078   0.00064  -0.04371  -0.01218  -0.06569   2.82509
   A50        2.11354  -0.00142   0.00013  -0.01126  -0.01035   2.10319
   A51        2.05746  -0.00113   0.01228  -0.00528   0.00635   2.06380
   A52        1.98754   0.00198  -0.03220   0.01704  -0.01771   1.96982
   A53        2.06294   0.00225   0.01113   0.01913   0.02640   2.08934
   A54        1.86386   0.00020  -0.00378   0.00337  -0.00059   1.86327
   A55        2.32887  -0.00244  -0.00432  -0.01972  -0.02016   2.30871
    D1       -3.13642   0.00027  -0.00214   0.00631   0.00446  -3.13196
    D2        0.00116   0.00018  -0.00288   0.00620   0.00343   0.00459
    D3        0.07416   0.00037  -0.03122   0.01812  -0.01304   0.06112
    D4       -3.07144   0.00028  -0.03196   0.01801  -0.01408  -3.08551
    D5        2.14385  -0.00010  -0.02971   0.00060  -0.02985   2.11400
    D6       -0.45046   0.00044   0.02195  -0.00566   0.01739  -0.43306
    D7       -0.92145  -0.00013  -0.06196   0.01287  -0.04983  -0.97129
    D8        2.76742   0.00041  -0.01029   0.00662  -0.00259   2.76483
    D9        0.08739  -0.00004   0.01391  -0.00460   0.00917   0.09656
   D10       -3.10688  -0.00005   0.01470  -0.00149   0.01299  -3.09389
   D11       -3.05037   0.00004   0.01461  -0.00450   0.01014  -3.04023
   D12        0.03854   0.00003   0.01540  -0.00139   0.01396   0.05250
   D13        3.05066  -0.00007   0.00042  -0.00286  -0.00260   3.04806
   D14        0.17077  -0.00031   0.00904  -0.01940  -0.01064   0.16013
   D15       -0.03630  -0.00006  -0.00038  -0.00602  -0.00647  -0.04277
   D16       -2.91618  -0.00030   0.00824  -0.02256  -0.01451  -2.93069
   D17        2.87474   0.00077  -0.02073   0.01711  -0.00483   2.86992
   D18       -0.48348   0.00045  -0.01040   0.02465   0.01523  -0.46825
   D19        0.01264   0.00030  -0.00957  -0.00183  -0.01265  -0.00001
   D20        2.93760  -0.00002   0.00076   0.00570   0.00741   2.94501
   D21        1.83629  -0.00086  -0.09004  -0.06634  -0.15670   1.67959
   D22       -0.26119  -0.00109  -0.09440  -0.06955  -0.16426  -0.42545
   D23       -2.35354  -0.00077  -0.09105  -0.06633  -0.15771  -2.51125
   D24       -1.14064  -0.00013  -0.03131  -0.05003  -0.08102  -1.22166
   D25        3.04506  -0.00037  -0.03567  -0.05324  -0.08858   2.95648
   D26        0.95271  -0.00005  -0.03232  -0.05002  -0.08203   0.87068
   D27       -2.37300  -0.00083   0.02070  -0.03254  -0.01287  -2.38587
   D28       -1.51702  -0.00106   0.03566  -0.03479  -0.00213  -1.51915
   D29        2.67093  -0.00101   0.02089  -0.02646  -0.00749   2.66344
   D30        0.60220  -0.00058   0.03115  -0.02882   0.00104   0.60324
   D31        0.59931  -0.00105  -0.03967  -0.04834  -0.08852   0.51079
   D32        1.45529  -0.00128  -0.02471  -0.05058  -0.07778   1.37751
   D33       -0.63995  -0.00122  -0.03949  -0.04225  -0.08314  -0.72309
   D34       -2.70868  -0.00080  -0.02923  -0.04461  -0.07461  -2.78329
   D35       -0.04121   0.00003  -0.01897   0.00424  -0.01807  -0.05929
   D36        2.57331  -0.00134  -0.05765   0.00420  -0.05608   2.51723
   D37       -3.00301   0.00035   0.04522   0.02144   0.06291  -2.94009
   D38       -0.38849  -0.00102   0.00655   0.02140   0.02491  -0.36358
   D39       -1.48297   0.00174  -0.05901   0.02715  -0.02702  -1.50999
   D40        2.74126   0.00029  -0.05751   0.02007  -0.03561   2.70565
   D41        0.61765   0.00101  -0.06104   0.02807  -0.03022   0.58743
   D42        1.31640   0.00156   0.06260   0.02778   0.09487   1.41126
   D43       -0.74256   0.00010   0.06410   0.02070   0.08628  -0.65628
   D44       -2.86617   0.00083   0.06057   0.02871   0.09167  -2.77450
   D45        3.12154  -0.00071  -0.00370  -0.05846  -0.07131   3.05023
   D46        0.98149  -0.00120  -0.01555  -0.05213  -0.07561   0.90589
   D47       -1.09137  -0.00071  -0.00102  -0.05919  -0.06565  -1.15702
   D48        0.35054  -0.00122  -0.14414  -0.06529  -0.21245   0.13809
   D49       -1.78951  -0.00171  -0.15599  -0.05896  -0.21675  -2.00626
   D50        2.42081  -0.00123  -0.14146  -0.06602  -0.20679   2.21402
   D51        0.87952  -0.00084  -0.13083  -0.01804  -0.15306   0.72646
   D52       -1.97476  -0.00111  -0.14566  -0.03397  -0.18483  -2.15960
   D53       -2.65302   0.00031  -0.00172  -0.00688  -0.01042  -2.66343
   D54        0.77588   0.00003  -0.01655  -0.02281  -0.04219   0.73370
   D55       -0.16378   0.00003  -0.00805  -0.01114  -0.01162  -0.17540
   D56       -0.47860  -0.00030   0.02859  -0.01406   0.01147  -0.46713
   D57        1.95015   0.00002   0.00717  -0.01515  -0.00073   1.94941
   D58        1.63533  -0.00031   0.04381  -0.01807   0.02236   1.65769
   D59       -2.30686   0.00074  -0.01790  -0.00553  -0.01627  -2.32313
   D60       -2.62168   0.00040   0.01874  -0.00845   0.00682  -2.61486
   D61       -0.71678   0.00016   0.05318   0.03600   0.08498  -0.63180
   D62        1.02252   0.00004   0.05725   0.02591   0.08455   1.10707
   D63        2.64275  -0.00082   0.03300   0.02518   0.05759   2.70034
   D64        0.72940   0.00124   0.11347   0.06558   0.16382   0.89322
   D65       -1.42094   0.00028   0.10801   0.06616   0.16641  -1.25453
   D66        2.83205   0.00088   0.10358   0.07198   0.16409   2.99614
   D67       -1.24611   0.00315   0.00225   0.01128   0.02530  -1.22081
   D68        1.85749   0.00014  -0.07478  -0.02604  -0.09777   1.75972
   D69       -0.09742   0.00011  -0.10720  -0.02917  -0.12684  -0.22426
   D70       -0.29127   0.00038  -0.08217  -0.02235  -0.10400  -0.39527
   D71       -2.36358   0.00211  -0.07929  -0.00751  -0.08358  -2.44716
   D72        0.62753  -0.00105  -0.00101  -0.01600  -0.01881   0.60872
   D73       -2.77797  -0.00048   0.01459   0.00106   0.01377  -2.76420
   D74       -2.00507   0.00042   0.03918  -0.01373   0.02343  -1.98164
   D75        0.87261   0.00098   0.05478   0.00333   0.05602   0.92862
         Item               Value     Threshold  Converged?
 Maximum Force            0.013338     0.000450     NO 
 RMS     Force            0.001803     0.000300     NO 
 Maximum Displacement     0.407469     0.001800     NO 
 RMS     Displacement     0.088114     0.001200     NO 
 Predicted change in Energy=-3.661100D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.179997   -0.303110    0.169539
      2          6           0       -0.180186   -0.028241    1.495633
      3          6           0        1.027534   -0.049676    2.331287
      4          6           0        2.301613   -0.236479    1.891164
      5          1           0       -1.130262   -0.250497   -0.361793
      6          1           0       -1.105174    0.232510    2.010962
      7          1           0        0.855138    0.148990    3.391657
      8          1           0        3.084869   -0.130283    2.648384
      9          7           0        1.323685   -1.988857   -1.076559
     10          7           0        3.954193   -0.101770   -0.105495
     11          6           0        5.041865   -0.790054    0.552893
     12          1           0        5.113212   -1.850518    0.218091
     13          1           0        4.902144   -0.822499    1.636616
     14          6           0        4.345292    0.462905   -1.386726
     15          1           0        3.473725    0.892398   -1.892265
     16          1           0        4.827911   -0.275376   -2.039346
     17          6           0        0.205902   -2.944190   -1.121574
     18          1           0       -0.002576   -3.370636   -0.132747
     19          1           0        0.426511   -3.768109   -1.808840
     20          1           0        6.012477   -0.319603    0.350599
     21          1           0        5.082346    1.269473   -1.236849
     22          1           0       -0.704185   -2.445787   -1.471083
     23          6           0        2.628789   -2.559287   -1.447173
     24          1           0        3.157571   -3.017790   -0.588005
     25          1           0        3.271000   -1.792602   -1.853798
     26          1           0        2.481760   -3.316697   -2.226135
     27          5           0        1.188942   -0.738320   -0.438743
     28          5           0        2.611668   -0.240339    0.344865
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354282   0.000000
     3  C    2.489079   1.468797   0.000000
     4  C    3.021062   2.521732   1.360838   0.000000
     5  H    1.089994   2.098112   3.456747   4.105336   0.000000
     6  H    2.129244   1.090485   2.175014   3.441003   2.421547
     7  H    3.414373   2.167537   1.092508   2.119518   4.264950
     8  H    4.102912   3.464077   2.083188   1.094600   5.181018
     9  N    2.579838   3.566766   3.932117   3.582534   3.091059
    10  N    4.148217   4.434198   3.808668   2.595346   5.093083
    11  C    5.258508   5.360871   4.452605   3.099419   6.262821
    12  H    5.514969   5.742201   4.939777   3.648203   6.471268
    13  H    5.315095   5.145950   4.011536   2.677868   6.380498
    14  C    4.846336   5.387872   5.009379   3.925599   5.616148
    15  H    4.362334   5.067198   4.970890   4.118562   4.984501
    16  H    5.473489   6.134997   5.796226   4.672538   6.189881
    17  C    2.964995   3.937207   4.579907   4.560734   3.101385
    18  H    3.087486   3.722200   4.261616   4.385025   3.325569
    19  H    4.035846   5.027349   5.597198   5.447793   4.109877
    20  H    6.195142   6.304369   5.370813   4.018801   7.178509
    21  H    5.669497   6.069989   5.559968   4.448015   6.455427
    22  H    2.749087   3.862708   4.816453   5.022008   2.496271
    23  C    3.948844   4.791310   4.810294   4.080071   4.543020
    24  H    4.368377   4.941617   4.676433   3.822909   5.108287
    25  H    4.268707   5.122728   5.058247   4.169649   4.896456
    26  H    4.680375   5.634844   5.792952   5.145129   5.091568
    27  B    1.559938   2.473971   2.858907   2.630275   2.371202
    28  B    2.797869   3.027161   2.547883   1.577083   3.808085
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.399192   0.000000
     8  H    4.253750   2.366886   0.000000
     9  N    4.512939   4.975428   4.520096   0.000000
    10  N    5.494391   4.679434   2.887973   3.379887   0.000000
    11  C    6.399820   5.144810   2.942144   4.232860   1.445766
    12  H    6.798656   5.674571   3.602736   4.006965   2.122770
    13  H    6.110733   4.516882   2.192105   4.639729   2.110217
    14  C    6.426893   5.925594   4.268800   3.903518   1.453743
    15  H    6.052847   5.943862   4.670608   3.686419   2.100421
    16  H    7.201697   6.742315   5.003405   4.017783   2.129155
    17  C    4.650067   5.509857   5.515352   1.471097   4.812635
    18  H    4.335190   5.054193   5.269431   2.135196   5.132470
    19  H    5.739503   6.524765   6.337783   2.122945   5.365442
    20  H    7.329570   6.005477   3.726465   5.177640   2.119435
    21  H    7.064629   6.367719   4.587403   4.976941   2.105468
    22  H    4.411202   5.728054   6.057103   2.115819   5.390708
    23  C    5.804766   5.821931   4.783478   1.471748   3.097771
    24  H    5.957355   5.582778   4.337880   2.158825   3.061143
    25  H    6.179672   6.092698   4.802873   2.105862   2.526307
    26  H    6.589079   6.798270   5.854734   2.103764   4.123218
    27  B    3.493784   3.945973   3.673499   1.410252   2.857073
    28  B    4.100535   3.538350   2.354194   2.595508   1.422814
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.114346   0.000000
    13  H    1.093175   1.764536   0.000000
    14  C    2.411896   2.918402   3.332109   0.000000
    15  H    3.356860   3.829506   4.175436   1.095291   0.000000
    16  H    2.651485   2.767398   3.717197   1.097221   1.794199
    17  C    5.552538   5.203125   5.844988   5.367789   5.098239
    18  H    5.707529   5.348377   5.803442   5.930638   5.775295
    19  H    5.978970   5.454427   6.370172   5.782431   5.568914
    20  H    1.097422   1.780432   1.771887   2.531822   3.597867
    21  H    2.728821   3.442695   3.558879   1.102843   1.777475
    22  H    6.313083   6.086851   6.612397   5.827935   5.364308
    23  C    3.599080   3.073730   4.206464   3.476159   3.581362
    24  H    3.132893   2.415957   3.579355   3.763493   4.134081
    25  H    3.151701   2.773053   3.972999   2.541569   2.692917
    26  H    4.545443   3.879235   5.196165   4.296831   4.337274
    27  B    3.978823   4.131381   4.254653   3.507728   3.161044
    28  B    2.500263   2.977662   2.693290   2.549198   2.651601
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.415519   0.000000
    18  H    6.045607   1.096858   0.000000
    19  H    5.623579   1.095374   1.775215   0.000000
    20  H    2.667769   6.540035   6.761900   6.910744   0.000000
    21  H    1.759346   6.445770   6.971807   6.883401   2.431110
    22  H    5.969731   1.094906   1.771650   1.772311   7.276862
    23  C    3.225376   2.474783   3.051244   2.538126   4.438188
    24  H    3.523813   3.000411   3.212210   3.084170   4.038772
    25  H    2.181828   3.355166   4.021009   3.463491   3.813762
    26  H    3.845640   2.557019   3.249171   2.145217   5.299820
    27  B    4.002292   2.509680   2.905588   3.411465   4.905596
    28  B    3.255368   3.904992   4.106233   4.675310   3.401737
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.880549   0.000000
    23  C    4.552316   3.334992   0.000000
    24  H    4.744089   4.002521   1.108154   0.000000
    25  H    3.610803   4.046630   1.079622   1.765272   0.000000
    26  H    5.364204   3.388042   1.096389   1.797091   1.756247
    27  B    4.452729   2.750473   2.531011   3.015587   2.729260
    28  B    3.299333   4.376820   2.930736   2.980351   2.770985
                   26         27         28
    26  H    0.000000
    27  B    3.393255   0.000000
    28  B    4.011346   1.698875   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.165030   -0.411499    0.891260
      2          6           0       -2.328933   -1.625677    0.314210
      3          6           0       -1.290387   -2.296750   -0.478537
      4          6           0       -0.012990   -1.862071   -0.655151
      5          1           0       -2.996137   -0.004916    1.467488
      6          1           0       -3.266169   -2.172541    0.422319
      7          1           0       -1.592567   -3.250970   -0.916400
      8          1           0        0.646771   -2.540820   -1.204845
      9          7           0       -0.790624    1.575614   -0.013149
     10          7           0        1.933952   -0.406537    0.254055
     11          6           0        2.770779   -0.525117   -0.918932
     12          1           0        2.713472    0.389606   -1.552780
     13          1           0        2.457492   -1.356261   -1.556178
     14          6           0        2.613315    0.247491    1.360438
     15          1           0        1.918566    0.400221    2.193301
     16          1           0        3.061077    1.205734    1.068593
     17          6           0       -2.032704    2.222574   -0.463490
     18          1           0       -2.464623    1.710065   -1.331752
     19          1           0       -1.848818    3.266377   -0.740087
     20          1           0        3.826720   -0.675751   -0.660799
     21          1           0        3.443214   -0.382494    1.721893
     22          1           0       -2.777983    2.210764    0.338533
     23          6           0        0.440881    2.190856   -0.533643
     24          1           0        0.741205    1.784571   -1.519921
     25          1           0        1.260030    2.025999    0.150025
     26          1           0        0.292995    3.273828   -0.619499
     27          5           0       -0.810813    0.306504    0.601476
     28          5           0        0.533188   -0.647663    0.189890
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1198489      0.8142460      0.5619452
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       670.2677633047 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988671.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.722320688     A.U. after   12 cycles
             Convg  =    0.6330D-08             -V/T =  2.0098
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001185918    0.001446719    0.000498682
      2        6          -0.000269324    0.000296859    0.000950551
      3        6          -0.000299122   -0.000447652    0.000878397
      4        6           0.000440974    0.001083732   -0.002621388
      5        1          -0.000145759   -0.000327580   -0.000523170
      6        1          -0.000193712   -0.000590741   -0.000077620
      7        1           0.000255526   -0.000096620   -0.000698083
      8        1          -0.000675049   -0.000204371   -0.001185723
      9        7          -0.001695409   -0.006324823   -0.004526014
     10        7          -0.000782920    0.001269700   -0.002414174
     11        6           0.007924564   -0.007600881    0.007680592
     12        1           0.001395003    0.007983935   -0.000031953
     13        1          -0.000699844    0.001199234   -0.000469379
     14        6          -0.003147257    0.002304844    0.000470440
     15        1           0.001645960   -0.002410496    0.000176531
     16        1          -0.000496204   -0.002267879   -0.003131367
     17        6           0.000573872    0.001766790   -0.002241098
     18        1           0.000221411   -0.000751470   -0.000201783
     19        1          -0.000236852    0.000877041   -0.000021310
     20        1          -0.000967308    0.001319082    0.000399708
     21        1          -0.002110835   -0.001165137    0.000190817
     22        1           0.000681938   -0.000462264    0.001197804
     23        6          -0.005975593   -0.005587468    0.002212664
     24        1          -0.005131801   -0.000485218   -0.005438963
     25        1           0.002722702    0.003295740   -0.002200348
     26        1           0.001753916   -0.000827406    0.001983699
     27        5           0.002464198    0.002268344    0.001048610
     28        5           0.001561010    0.004437986    0.008093878
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008093878 RMS     0.002792163

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.006383185 RMS     0.001493685
 Search for a local minimum.
 Step number  14 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   13   14
 DE= -4.85D-03 DEPred=-3.66D-03 R= 1.32D+00
 SS=  1.41D+00  RLast= 9.79D-01 DXNew= 5.0454D+00 2.9368D+00
 Trust test= 1.32D+00 RLast= 9.79D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00176   0.00320   0.00590   0.00800   0.00855
     Eigenvalues ---    0.01071   0.01400   0.01661   0.01745   0.01791
     Eigenvalues ---    0.01901   0.02018   0.02105   0.02125   0.02775
     Eigenvalues ---    0.03631   0.04283   0.04427   0.04488   0.05514
     Eigenvalues ---    0.06510   0.06924   0.07190   0.07336   0.07699
     Eigenvalues ---    0.08797   0.09150   0.09814   0.10046   0.11115
     Eigenvalues ---    0.11663   0.12053   0.13180   0.14073   0.14194
     Eigenvalues ---    0.15479   0.15987   0.16000   0.16002   0.16059
     Eigenvalues ---    0.16106   0.16554   0.17355   0.18386   0.19173
     Eigenvalues ---    0.19878   0.21019   0.21989   0.22565   0.23891
     Eigenvalues ---    0.24792   0.26025   0.28088   0.30294   0.31352
     Eigenvalues ---    0.31859   0.31893   0.31907   0.32141   0.33259
     Eigenvalues ---    0.34739   0.35007   0.35113   0.35173   0.35483
     Eigenvalues ---    0.35586   0.35894   0.36461   0.37231   0.37234
     Eigenvalues ---    0.37433   0.37788   0.38944   0.40777   0.42422
     Eigenvalues ---    0.45490   0.52915   0.64797
 RFO step:  Lambda=-3.75406670D-03 EMin= 1.76319920D-03
 Quartic linear search produced a step of  1.45612.
 Iteration  1 RMS(Cart)=  0.11317053 RMS(Int)=  0.05749769
 Iteration  2 RMS(Cart)=  0.04274256 RMS(Int)=  0.02520727
 Iteration  3 RMS(Cart)=  0.02066172 RMS(Int)=  0.00731664
 Iteration  4 RMS(Cart)=  0.00092921 RMS(Int)=  0.00725026
 Iteration  5 RMS(Cart)=  0.00000564 RMS(Int)=  0.00725026
 Iteration  6 RMS(Cart)=  0.00000005 RMS(Int)=  0.00725026
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55922   0.00058  -0.00251   0.00128  -0.00166   2.55756
    R2        2.05979   0.00036   0.00030   0.00101   0.00131   2.06110
    R3        2.94786   0.00024   0.00524  -0.00371   0.00231   2.95017
    R4        2.77562  -0.00038   0.00613  -0.00041   0.00462   2.78025
    R5        2.06072  -0.00001  -0.00049  -0.00025  -0.00074   2.05998
    R6        2.57161  -0.00016  -0.00078  -0.00190  -0.00341   2.56820
    R7        2.06454  -0.00073   0.00134  -0.00205  -0.00071   2.06383
    R8        2.06849  -0.00132   0.00180  -0.00262  -0.00083   2.06767
    R9        2.98025  -0.00324   0.00744  -0.00968  -0.00180   2.97845
   R10        2.77997  -0.00183  -0.00314  -0.00674  -0.00988   2.77009
   R11        2.78120  -0.00203  -0.01068  -0.00238  -0.01754   2.76366
   R12        2.66499   0.00638   0.03432   0.00327   0.03338   2.69837
   R13        2.73210   0.00378  -0.00468   0.00380   0.00307   2.73517
   R14        2.74718   0.00097  -0.00340   0.00486  -0.00976   2.73742
   R15        2.68873  -0.00141  -0.02110  -0.00030  -0.02067   2.66806
   R16        2.10581  -0.00177  -0.01532  -0.00662  -0.01209   2.09372
   R17        2.06580  -0.00042   0.00000  -0.00180  -0.00181   2.06399
   R18        2.07383  -0.00036   0.00084  -0.00077   0.00007   2.07390
   R19        5.80851   0.00356   0.59846   0.07721   0.67140   6.47991
   R20        4.56550   0.00509   0.57630   0.06273   0.64362   5.20911
   R21        2.06980  -0.00233   0.00470  -0.00619  -0.00149   2.06831
   R22        2.07345   0.00287   0.00066   0.00479  -0.00301   2.07043
   R23        2.08407  -0.00224   0.00913  -0.00670   0.00243   2.08650
   R24        4.12306  -0.00228   0.30804   0.02881   0.34017   4.46323
   R25        2.07276   0.00007   0.00213   0.00125   0.00338   2.07614
   R26        2.06996  -0.00070   0.00311  -0.00138   0.00173   2.07169
   R27        2.06907  -0.00115   0.00062  -0.00391  -0.00329   2.06578
   R28        2.09411  -0.00431   0.01534  -0.01800  -0.00065   2.09346
   R29        2.04019   0.00254   0.01201  -0.00351   0.01621   2.05640
   R30        2.07188  -0.00107   0.00648  -0.00403   0.00245   2.07432
   R31        3.21041   0.00165  -0.00123   0.00719   0.00905   3.21946
    A1        2.05714  -0.00008   0.01188  -0.00211   0.00875   2.06589
    A2        2.02480   0.00115   0.00299   0.00268   0.00767   2.03248
    A3        2.19994  -0.00109  -0.01331  -0.00165  -0.01615   2.18379
    A4        2.15798  -0.00045  -0.00358  -0.00027  -0.00381   2.15417
    A5        2.10759   0.00002   0.00666  -0.00222   0.00441   2.11200
    A6        2.01761   0.00044  -0.00309   0.00250  -0.00061   2.01700
    A7        2.19917  -0.00051   0.00297  -0.00243  -0.00002   2.19914
    A8        2.00402   0.00040  -0.00392   0.00279  -0.00091   2.00311
    A9        2.07900   0.00010   0.00119  -0.00083   0.00064   2.07964
   A10        2.01849   0.00001  -0.00461   0.00320  -0.00210   2.01640
   A11        2.09614   0.00088   0.00432   0.00248   0.00776   2.10390
   A12        2.13866  -0.00077   0.00305  -0.00195   0.00059   2.13925
   A13        1.99807   0.00054  -0.00365  -0.00109  -0.00306   1.99501
   A14        2.11425   0.00142   0.00143   0.00607   0.00613   2.12039
   A15        2.14398  -0.00198  -0.01844  -0.00181  -0.02850   2.11548
   A16        1.96479   0.00347   0.00218   0.01648   0.01812   1.98290
   A17        2.11689  -0.00139   0.06879  -0.01139   0.04975   2.16664
   A18        2.17808  -0.00215  -0.01901  -0.00803  -0.04577   2.13232
   A19        1.94378  -0.00335   0.00481  -0.01223  -0.00127   1.94251
   A20        1.94919  -0.00042   0.00942  -0.01086  -0.00965   1.93954
   A21        1.95773   0.00018   0.00897  -0.00922   0.00473   1.96246
   A22        1.85229   0.00301   0.00254   0.01421   0.02022   1.87251
   A23        1.87124   0.00122  -0.01108   0.01444  -0.00396   1.86728
   A24        1.88442  -0.00036  -0.01623   0.00630  -0.00931   1.87511
   A25        1.90759   0.00447  -0.15768   0.01258  -0.14705   1.76054
   A26        2.10390   0.00399  -0.22091   0.00817  -0.20130   1.90260
   A27        1.92306   0.00024   0.00170  -0.00733  -0.01086   1.91220
   A28        1.96187   0.00207  -0.02977   0.02892  -0.03235   1.92953
   A29        1.92208  -0.00135   0.01770  -0.00899   0.02939   1.95147
   A30        1.91700  -0.00148   0.02012  -0.01761   0.01647   1.93347
   A31        1.88363   0.00051  -0.00301   0.00198  -0.00282   1.88081
   A32        1.85352  -0.00006  -0.00592   0.00238   0.00190   1.85542
   A33        1.67443   0.00006  -0.17290  -0.02003  -0.19947   1.47496
   A34        1.94907   0.00045   0.00254   0.00246   0.00499   1.95406
   A35        1.93332  -0.00034  -0.00168  -0.00010  -0.00181   1.93152
   A36        1.92381   0.00021  -0.00828   0.00281  -0.00548   1.91834
   A37        1.88754  -0.00014   0.00824  -0.00463   0.00360   1.89113
   A38        1.88259  -0.00029   0.00192  -0.00293  -0.00100   1.88159
   A39        1.88548   0.00010  -0.00247   0.00219  -0.00032   1.88516
   A40        2.08398  -0.00137   0.05030  -0.01890   0.02027   2.10425
   A41        1.96955   0.00011  -0.00194   0.00564   0.00494   1.97449
   A42        1.92527  -0.00104   0.02577  -0.00600   0.02449   1.94976
   A43        1.90471   0.00171   0.02095   0.00819   0.02993   1.93465
   A44        1.11464   0.00052  -0.02522   0.00463  -0.02221   1.09243
   A45        2.28182  -0.00035  -0.06621   0.00788  -0.04844   2.23338
   A46        1.87758   0.00025  -0.00700  -0.00875  -0.02000   1.85758
   A47        1.90605  -0.00087  -0.00696  -0.01168  -0.01866   1.88739
   A48        1.87838  -0.00021  -0.03282   0.01273  -0.02441   1.85398
   A49        2.82509   0.00098  -0.09565  -0.01185  -0.11797   2.70712
   A50        2.10319  -0.00125  -0.01507  -0.00164  -0.01456   2.08863
   A51        2.06380  -0.00214   0.00924  -0.01040  -0.00355   2.06026
   A52        1.96982   0.00341  -0.02579   0.03614   0.00998   1.97981
   A53        2.08934   0.00176   0.03844   0.00924   0.04325   2.13259
   A54        1.86327   0.00103  -0.00085   0.00453   0.00417   1.86744
   A55        2.30871  -0.00288  -0.02936  -0.01491  -0.04103   2.26768
    D1       -3.13196   0.00061   0.00650  -0.00296   0.00562  -3.12634
    D2        0.00459   0.00039   0.00499  -0.00127   0.00457   0.00916
    D3        0.06112   0.00103  -0.01900   0.01849   0.00047   0.06159
    D4       -3.08551   0.00081  -0.02050   0.02019  -0.00058  -3.08609
    D5        2.11400   0.00079  -0.04347   0.03566  -0.00494   2.10907
    D6       -0.43306  -0.00037   0.02533  -0.02046   0.00629  -0.42677
    D7       -0.97129   0.00120  -0.07257   0.05912  -0.01138  -0.98267
    D8        2.76483   0.00004  -0.00377   0.00300  -0.00015   2.76468
    D9        0.09656   0.00000   0.01336   0.00270   0.01538   0.11194
   D10       -3.09389  -0.00026   0.01891  -0.00901   0.00883  -3.08506
   D11       -3.04023   0.00021   0.01477   0.00109   0.01636  -3.02387
   D12        0.05250  -0.00005   0.02032  -0.01061   0.00982   0.06232
   D13        3.04806  -0.00016  -0.00379  -0.00192  -0.00624   3.04182
   D14        0.16013  -0.00058  -0.01549  -0.01715  -0.03385   0.12628
   D15       -0.04277   0.00010  -0.00942   0.01015   0.00061  -0.04216
   D16       -2.93069  -0.00031  -0.02113  -0.00508  -0.02701  -2.95770
   D17        2.86992   0.00087  -0.00703   0.01543   0.00705   2.87696
   D18       -0.46825   0.00004   0.02217   0.00833   0.03273  -0.43552
   D19       -0.00001   0.00029  -0.01841  -0.00170  -0.02227  -0.02228
   D20        2.94501  -0.00054   0.01079  -0.00880   0.00342   2.94843
   D21        1.67959  -0.00094  -0.22817  -0.07521  -0.30398   1.37562
   D22       -0.42545  -0.00083  -0.23918  -0.07092  -0.31070  -0.73615
   D23       -2.51125  -0.00087  -0.22964  -0.07541  -0.30566  -2.81691
   D24       -1.22166  -0.00059  -0.11797  -0.08879  -0.20616  -1.42782
   D25        2.95648  -0.00047  -0.12899  -0.08450  -0.21288   2.74360
   D26        0.87068  -0.00051  -0.11944  -0.08899  -0.20784   0.66284
   D27       -2.38587  -0.00115  -0.01874  -0.05556  -0.07744  -2.46332
   D28       -1.51915  -0.00134  -0.00310  -0.06607  -0.07200  -1.59115
   D29        2.66344  -0.00100  -0.01090  -0.05447  -0.06717   2.59627
   D30        0.60324  -0.00116   0.00152  -0.07139  -0.07098   0.53226
   D31        0.51079  -0.00098  -0.12889  -0.04050  -0.16962   0.34117
   D32        1.37751  -0.00117  -0.11326  -0.05101  -0.16418   1.21333
   D33       -0.72309  -0.00083  -0.12106  -0.03941  -0.15934  -0.88243
   D34       -2.78329  -0.00099  -0.10864  -0.05633  -0.16315  -2.94644
   D35       -0.05929  -0.00014  -0.02632   0.00919  -0.02117  -0.08046
   D36        2.51723  -0.00070  -0.08166   0.04861  -0.03572   2.48151
   D37       -2.94009  -0.00016   0.09161  -0.00578   0.07936  -2.86074
   D38       -0.36358  -0.00071   0.03627   0.03365   0.06481  -0.29877
   D39       -1.50999   0.00206  -0.03934   0.03799   0.00453  -1.50546
   D40        2.70565   0.00077  -0.05185   0.03535  -0.01375   2.69190
   D41        0.58743   0.00141  -0.04400   0.04160   0.00182   0.58925
   D42        1.41126   0.00151   0.13814   0.02360   0.17041   1.58167
   D43       -0.65628   0.00021   0.12563   0.02096   0.15213  -0.50415
   D44       -2.77450   0.00086   0.13348   0.02721   0.16770  -2.60680
   D45        3.05023  -0.00098  -0.10384  -0.04127  -0.16187   2.88836
   D46        0.90589  -0.00070  -0.11009  -0.03355  -0.15323   0.75266
   D47       -1.15702  -0.00104  -0.09559  -0.04899  -0.15388  -1.31089
   D48        0.13809  -0.00055  -0.30936  -0.02595  -0.33807  -0.19999
   D49       -2.00626  -0.00027  -0.31561  -0.01823  -0.32943  -2.33569
   D50        2.21402  -0.00061  -0.30111  -0.03367  -0.33008   1.88395
   D51        0.72646  -0.00054  -0.22288  -0.00228  -0.23055   0.49591
   D52       -2.15960  -0.00021  -0.26914   0.00314  -0.27238  -2.43198
   D53       -2.66343  -0.00042  -0.01517  -0.01541  -0.04120  -2.70463
   D54        0.73370  -0.00010  -0.06143  -0.00999  -0.08304   0.65066
   D55       -0.17540  -0.00018  -0.01692  -0.00742  -0.00896  -0.18436
   D56       -0.46713   0.00039   0.01670   0.00273   0.02396  -0.44317
   D57        1.94941  -0.00072  -0.00107  -0.01872  -0.00852   1.94089
   D58        1.65769  -0.00015   0.03256  -0.00857   0.02440   1.68209
   D59       -2.32313   0.00087  -0.02369   0.00201  -0.01139  -2.33452
   D60       -2.61486   0.00144   0.00993   0.01216   0.02153  -2.59333
   D61       -0.63180   0.00027   0.12374   0.01438   0.13746  -0.49434
   D62        1.10707  -0.00020   0.12311   0.01694   0.14809   1.25516
   D63        2.70034   0.00011   0.08386   0.03501   0.12025   2.82059
   D64        0.89322   0.00123   0.23854   0.04087   0.24769   1.14091
   D65       -1.25453   0.00055   0.24231   0.04290   0.27224  -0.98229
   D66        2.99614   0.00073   0.23893   0.04815   0.26609  -3.02096
   D67       -1.22081   0.00253   0.03684   0.00733   0.07429  -1.14652
   D68        1.75972  -0.00009  -0.14236  -0.01308  -0.14808   1.61164
   D69       -0.22426   0.00097  -0.18469   0.00516  -0.15744  -0.38169
   D70       -0.39527   0.00026  -0.15144  -0.01059  -0.15617  -0.55145
   D71       -2.44716   0.00126  -0.12170   0.00103  -0.11280  -2.55996
   D72        0.60872  -0.00015  -0.02739   0.00789  -0.02269   0.58603
   D73       -2.76420  -0.00028   0.02005   0.00392   0.01985  -2.74436
   D74       -1.98164   0.00013   0.03412  -0.03318  -0.00442  -1.98606
   D75        0.92862   0.00000   0.08157  -0.03715   0.03812   0.96674
         Item               Value     Threshold  Converged?
 Maximum Force            0.006383     0.000450     NO 
 RMS     Force            0.001494     0.000300     NO 
 Maximum Displacement     0.867277     0.001800     NO 
 RMS     Displacement     0.156132     0.001200     NO 
 Predicted change in Energy=-4.869917D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.138210   -0.244426    0.157657
      2          6           0       -0.152793   -0.019600    1.492175
      3          6           0        1.042567   -0.119825    2.344013
      4          6           0        2.315646   -0.322025    1.913479
      5          1           0       -1.070755   -0.132813   -0.396870
      6          1           0       -1.073894    0.257886    2.004891
      7          1           0        0.859674    0.036377    3.409333
      8          1           0        3.088477   -0.271490    2.686376
      9          7           0        1.295419   -1.960451   -1.139668
     10          7           0        3.976624   -0.195362   -0.104824
     11          6           0        5.141871   -0.663372    0.614975
     12          1           0        5.383573   -1.711946    0.351119
     13          1           0        4.977630   -0.629879    1.694255
     14          6           0        4.281141    0.341920   -1.415159
     15          1           0        3.358705    0.433455   -1.997109
     16          1           0        5.006008   -0.295608   -1.933352
     17          6           0        0.148074   -2.870838   -1.199418
     18          1           0        0.058286   -3.478960   -0.288839
     19          1           0        0.234456   -3.546344   -2.058535
     20          1           0        6.035849   -0.064329    0.399647
     21          1           0        4.739853    1.344207   -1.351096
     22          1           0       -0.776262   -2.298057   -1.311385
     23          6           0        2.582871   -2.595420   -1.419114
     24          1           0        3.088378   -2.973412   -0.508715
     25          1           0        3.277859   -1.904999   -1.892914
     26          1           0        2.461384   -3.434773   -2.115993
     27          5           0        1.220446   -0.709999   -0.454325
     28          5           0        2.652887   -0.304367    0.373953
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353403   0.000000
     3  C    2.487953   1.471244   0.000000
     4  C    3.018334   2.522330   1.359035   0.000000
     5  H    1.090687   2.103321   3.461031   4.103806   0.000000
     6  H    2.130751   1.090093   2.176482   3.440005   2.433333
     7  H    3.412920   2.168806   1.092133   2.117990   4.271108
     8  H    4.099593   3.463437   2.079896   1.094163   5.179271
     9  N    2.585166   3.576426   3.948148   3.612065   3.080712
    10  N    4.123489   4.430958   3.822460   2.616952   5.056208
    11  C    5.316381   5.405312   4.482111   3.128927   6.316807
    12  H    5.716741   5.900627   5.034959   3.712819   6.686666
    13  H    5.355513   5.170543   4.020829   2.688679   6.418943
    14  C    4.727389   5.314420   4.983267   3.922222   5.468553
    15  H    4.163046   4.971014   4.951359   4.117210   4.743579
    16  H    5.553190   6.198682   5.834006   4.694343   6.270114
    17  C    2.970126   3.932525   4.574286   4.570005   3.102646
    18  H    3.271112   3.896631   4.380012   4.462299   3.533143
    19  H    3.994126   5.019504   5.637065   5.523086   4.014586
    20  H    6.181424   6.284498   5.358779   4.024675   7.151430
    21  H    5.347483   5.820837   5.428365   4.394378   6.070856
    22  H    2.604341   3.666064   4.627609   4.885114   2.368828
    23  C    3.926533   4.753348   4.760487   4.043008   4.523097
    24  H    4.278117   4.820141   4.523976   3.673417   5.037847
    25  H    4.316465   5.175223   5.112233   4.233236   4.928411
    26  H    4.701668   5.613930   5.735292   5.093828   5.131698
    27  B    1.561161   2.480181   2.865422   2.637514   2.363481
    28  B    2.800107   3.033703   2.551142   1.576129   3.806456
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.400044   0.000000
     8  H    4.250882   2.363263   0.000000
     9  N    4.519172   4.987044   4.550413   0.000000
    10  N    5.492182   4.703018   2.930084   3.372729   0.000000
    11  C    6.435552   5.160939   2.942907   4.422260   1.447392
    12  H    6.950833   5.733669   3.577122   4.358578   2.118351
    13  H    6.124179   4.510316   2.163711   4.833241   2.104163
    14  C    6.354542   5.922458   4.315241   3.780389   1.448579
    15  H    5.974510   5.969291   4.743943   3.274620   2.087577
    16  H    7.265076   6.771011   5.001939   4.143683   2.100761
    17  C    4.642167   5.495349   5.522859   1.465870   4.797302
    18  H    4.528470   5.164909   5.321825   2.135481   5.115589
    19  H    5.717987   6.566914   6.433062   2.117785   5.389795
    20  H    7.295826   5.988417   3.736181   5.332584   2.124163
    21  H    6.800176   6.279162   4.651741   4.778032   2.122731
    22  H    4.197513   5.514621   5.918215   2.106021   5.335451
    23  C    5.765163   5.762782   4.744611   1.462467   3.070861
    24  H    5.838151   5.420060   4.184374   2.153809   2.944430
    25  H    6.229664   6.142506   4.865605   2.121443   2.570680
    26  H    6.566247   6.718897   5.784665   2.118091   4.102991
    27  B    3.499791   3.951593   3.680467   1.427917   2.825513
    28  B    4.106700   3.541927   2.353321   2.622286   1.411875
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.107947   0.000000
    13  H    1.092219   1.771912   0.000000
    14  C    2.423409   2.924629   3.331358   0.000000
    15  H    3.347491   3.770545   4.168665   1.094501   0.000000
    16  H    2.578310   2.714291   3.643086   1.095627   1.802555
    17  C    5.753515   5.581904   6.059690   5.239332   4.675769
    18  H    5.881093   5.647173   6.020786   5.805189   5.396104
    19  H    6.288235   5.973680   6.714677   5.648733   5.059991
    20  H    1.097459   1.772699   1.765130   2.556865   3.627579
    21  H    2.838561   3.556962   3.636993   1.104128   1.776055
    22  H    6.434854   6.407106   6.702533   5.705924   5.002931
    23  C    3.797210   3.429021   4.392184   3.392949   3.179636
    24  H    3.288737   2.756543   3.730213   3.638097   3.727618
    25  H    3.362392   3.083339   4.169284   2.506685   2.342171
    26  H    4.724813   4.194516   5.358816   4.250422   3.972720
    27  B    4.064868   4.357094   4.328885   3.376032   2.873991
    28  B    2.526266   3.072205   2.693248   2.503961   2.581568
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.547071   0.000000
    18  H    6.108855   1.098648   0.000000
    19  H    5.775004   1.096290   1.779719   0.000000
    20  H    2.560654   6.715609   6.918452   7.198837   0.000000
    21  H    1.760356   6.234905   6.805027   6.687044   2.593970
    22  H    6.150715   1.093166   1.771045   1.771441   7.370348
    23  C    3.380115   2.460154   2.903738   2.613076   4.651599
    24  H    3.588528   3.022082   3.079835   3.297736   4.239749
    25  H    2.361838   3.348035   3.926329   3.461755   4.031180
    26  H    4.045099   2.551379   3.019160   2.230461   5.519523
    27  B    4.085306   2.524752   3.007515   3.404485   4.932978
    28  B    3.295590   3.916166   4.153226   4.719769   3.391565
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.610233   0.000000
    23  C    4.491977   3.373989   0.000000
    24  H    4.698809   4.004476   1.107809   0.000000
    25  H    3.603933   4.114434   1.088198   1.758810   0.000000
    26  H    5.349311   3.524467   1.097685   1.785866   1.748314
    27  B    4.172551   2.691341   2.518300   2.935161   2.780380
    28  B    3.170018   4.309782   2.910141   2.844742   2.844521
                   26         27         28
    26  H    0.000000
    27  B    3.424246   0.000000
    28  B    4.004491   1.703664   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.117668   -0.495611    0.911299
      2          6           0       -2.243684   -1.715256    0.338339
      3          6           0       -1.189141   -2.341931   -0.473927
      4          6           0        0.068883   -1.861860   -0.657999
      5          1           0       -2.946947   -0.115853    1.509361
      6          1           0       -3.153601   -2.302624    0.462250
      7          1           0       -1.461286   -3.303706   -0.914018
      8          1           0        0.745795   -2.515000   -1.216918
      9          7           0       -0.871063    1.567457   -0.022945
     10          7           0        1.944231   -0.271440    0.237587
     11          6           0        2.919506   -0.578306   -0.786920
     12          1           0        3.001022    0.244575   -1.524325
     13          1           0        2.642394   -1.480487   -1.336666
     14          6           0        2.485277    0.491299    1.343878
     15          1           0        1.665455    0.905131    1.939334
     16          1           0        3.140502    1.289116    0.977046
     17          6           0       -2.146561    2.131037   -0.474897
     18          1           0       -2.444784    1.737610   -1.456378
     19          1           0       -2.083668    3.223248   -0.545403
     20          1           0        3.923607   -0.739919   -0.374513
     21          1           0        3.103131   -0.135227    2.010827
     22          1           0       -2.936757    1.883320    0.238713
     23          6           0        0.307627    2.174055   -0.640631
     24          1           0        0.632051    1.653476   -1.563121
     25          1           0        1.162573    2.168925    0.032584
     26          1           0        0.119996    3.226421   -0.890096
     27          5           0       -0.801791    0.285426    0.601990
     28          5           0        0.576370   -0.611765    0.156803
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1185766      0.8160255      0.5604148
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       670.3291096143 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988824.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.727773047     A.U. after   14 cycles
             Convg  =    0.4709D-08             -V/T =  2.0098
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000801154    0.003166929   -0.001658146
      2        6           0.001114902   -0.000022252    0.000884671
      3        6          -0.001486449    0.000464989    0.000173909
      4        6           0.003077492    0.001420787   -0.002170609
      5        1          -0.000553610   -0.000120812    0.000758535
      6        1          -0.000526466   -0.000737970   -0.000238135
      7        1           0.000315401   -0.000117500   -0.000490322
      8        1          -0.000668703   -0.000535708   -0.000606317
      9        7          -0.003141360    0.005309572    0.003242793
     10        7          -0.001382017    0.005170668    0.002059889
     11        6           0.007147980   -0.002350387    0.007173266
     12        1          -0.000464384    0.004444511   -0.000440725
     13        1          -0.000537990   -0.000593760   -0.000403741
     14        6           0.000827077    0.000625364   -0.002641559
     15        1           0.002385919   -0.000750519   -0.000698816
     16        1          -0.000608132   -0.001735947   -0.004982401
     17        6          -0.000049405    0.002270239   -0.004272951
     18        1           0.000657294   -0.000707186   -0.000496127
     19        1          -0.000012121   -0.000203760    0.000258163
     20        1          -0.001432414    0.001501458   -0.000410650
     21        1          -0.001373401   -0.002170714    0.001637427
     22        1           0.001023213   -0.000737414    0.001104695
     23        6           0.005155527   -0.007528828   -0.001917981
     24        1          -0.005358184   -0.000609953   -0.004650489
     25        1          -0.001803926    0.001404929   -0.000565150
     26        1          -0.002066457    0.000097526    0.002160313
     27        5           0.003147072   -0.010045505    0.000319082
     28        5          -0.004188014    0.003091243    0.006871374
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010045505 RMS     0.002823131

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004513267 RMS     0.001470816
 Search for a local minimum.
 Step number  15 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   14   15
 DE= -5.45D-03 DEPred=-4.87D-03 R= 1.12D+00
 SS=  1.41D+00  RLast= 1.63D+00 DXNew= 5.0454D+00 4.8872D+00
 Trust test= 1.12D+00 RLast= 1.63D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00178   0.00451   0.00659   0.00806   0.00903
     Eigenvalues ---    0.01103   0.01460   0.01664   0.01775   0.01792
     Eigenvalues ---    0.01899   0.01998   0.02048   0.02086   0.02802
     Eigenvalues ---    0.03564   0.04241   0.04386   0.04522   0.05604
     Eigenvalues ---    0.06407   0.06795   0.07167   0.07337   0.07396
     Eigenvalues ---    0.08755   0.09081   0.09749   0.10106   0.11239
     Eigenvalues ---    0.11804   0.12426   0.13094   0.13650   0.14454
     Eigenvalues ---    0.15608   0.15985   0.16002   0.16012   0.16054
     Eigenvalues ---    0.16107   0.16649   0.17241   0.18382   0.19060
     Eigenvalues ---    0.19735   0.21410   0.22034   0.22637   0.23810
     Eigenvalues ---    0.24816   0.25964   0.28216   0.30227   0.31570
     Eigenvalues ---    0.31861   0.31894   0.31916   0.32149   0.33034
     Eigenvalues ---    0.34000   0.35007   0.35037   0.35283   0.35484
     Eigenvalues ---    0.35547   0.35730   0.36397   0.37231   0.37235
     Eigenvalues ---    0.37324   0.37757   0.38917   0.40665   0.42384
     Eigenvalues ---    0.45439   0.53035   0.65963
 RFO step:  Lambda=-3.30324881D-03 EMin= 1.77896000D-03
 Quartic linear search produced a step of  0.22658.
 Iteration  1 RMS(Cart)=  0.06583872 RMS(Int)=  0.00447359
 Iteration  2 RMS(Cart)=  0.00414601 RMS(Int)=  0.00120204
 Iteration  3 RMS(Cart)=  0.00001123 RMS(Int)=  0.00120201
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00120201
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55756   0.00043  -0.00038   0.00021  -0.00022   2.55734
    R2        2.06110   0.00007   0.00030   0.00047   0.00076   2.06186
    R3        2.95017   0.00072   0.00052   0.00173   0.00238   2.95255
    R4        2.78025  -0.00085   0.00105   0.00137   0.00224   2.78249
    R5        2.05998   0.00014  -0.00017  -0.00001  -0.00017   2.05980
    R6        2.56820   0.00023  -0.00077   0.00122   0.00030   2.56851
    R7        2.06383  -0.00055  -0.00016  -0.00076  -0.00092   2.06291
    R8        2.06767  -0.00092  -0.00019  -0.00076  -0.00095   2.06672
    R9        2.97845  -0.00323  -0.00041  -0.00684  -0.00722   2.97123
   R10        2.77009  -0.00151  -0.00224  -0.00573  -0.00796   2.76213
   R11        2.76366   0.00131  -0.00397   0.00140  -0.00335   2.76032
   R12        2.69837  -0.00220   0.00756   0.00559   0.01258   2.71096
   R13        2.73517   0.00248   0.00070   0.00477   0.00640   2.74158
   R14        2.73742   0.00443  -0.00221   0.01438   0.01073   2.74815
   R15        2.66806   0.00118  -0.00468   0.00556   0.00140   2.66946
   R16        2.09372   0.00018  -0.00274  -0.00895  -0.01033   2.08338
   R17        2.06399  -0.00034  -0.00041  -0.00108  -0.00149   2.06250
   R18        2.07390  -0.00026   0.00002  -0.00072  -0.00070   2.07319
   R19        6.47991   0.00168   0.15213   0.08688   0.23788   6.71779
   R20        5.20911   0.00451   0.14583   0.07832   0.22463   5.43374
   R21        2.06831  -0.00170  -0.00034  -0.00077  -0.00111   2.06720
   R22        2.07043   0.00231  -0.00068   0.00747   0.00532   2.07575
   R23        2.08650  -0.00245   0.00055  -0.00332  -0.00277   2.08373
   R24        4.46323  -0.00001   0.07708   0.03831   0.11630   4.57953
   R25        2.07614  -0.00007   0.00077   0.00065   0.00142   2.07756
   R26        2.07169  -0.00008   0.00039   0.00190   0.00229   2.07398
   R27        2.06578  -0.00136  -0.00075  -0.00265  -0.00340   2.06239
   R28        2.09346  -0.00377  -0.00015  -0.00623  -0.00596   2.08750
   R29        2.05640   0.00017   0.00367  -0.00447   0.00060   2.05699
   R30        2.07432  -0.00122   0.00055  -0.00163  -0.00108   2.07325
   R31        3.21946   0.00056   0.00205   0.00635   0.00885   3.22831
    A1        2.06589  -0.00121   0.00198  -0.00313  -0.00132   2.06457
    A2        2.03248   0.00071   0.00174   0.00389   0.00595   2.03842
    A3        2.18379   0.00047  -0.00366  -0.00126  -0.00511   2.17868
    A4        2.15417   0.00057  -0.00086   0.00064  -0.00022   2.15395
    A5        2.11200  -0.00079   0.00100  -0.00134  -0.00034   2.11166
    A6        2.01700   0.00022  -0.00014   0.00072   0.00058   2.01757
    A7        2.19914  -0.00057   0.00000  -0.00148  -0.00161   2.19753
    A8        2.00311   0.00051  -0.00021   0.00074   0.00059   2.00370
    A9        2.07964   0.00004   0.00015   0.00088   0.00109   2.08073
   A10        2.01640   0.00032  -0.00047   0.00329   0.00268   2.01907
   A11        2.10390  -0.00070   0.00176  -0.00028   0.00146   2.10535
   A12        2.13925   0.00047   0.00013  -0.00028  -0.00025   2.13900
   A13        1.99501  -0.00249  -0.00069  -0.01027  -0.01079   1.98422
   A14        2.12039   0.00217   0.00139   0.01476   0.01640   2.13679
   A15        2.11548   0.00050  -0.00646   0.00160  -0.00617   2.10931
   A16        1.98290   0.00123   0.00410   0.00250   0.00685   1.98975
   A17        2.16664  -0.00234   0.01127  -0.01113  -0.00166   2.16498
   A18        2.13232   0.00105  -0.01037   0.00795  -0.00425   2.12806
   A19        1.94251  -0.00300  -0.00029  -0.01491  -0.01417   1.92834
   A20        1.93954   0.00035  -0.00219   0.00211  -0.00178   1.93776
   A21        1.96246  -0.00034   0.00107  -0.00874  -0.00646   1.95600
   A22        1.87251   0.00170   0.00458   0.00574   0.01081   1.88332
   A23        1.86728   0.00140  -0.00090   0.01140   0.00926   1.87654
   A24        1.87511   0.00010  -0.00211   0.00598   0.00390   1.87901
   A25        1.76054   0.00358  -0.03332   0.01111  -0.02318   1.73736
   A26        1.90260   0.00386  -0.04561   0.00645  -0.03782   1.86477
   A27        1.91220   0.00083  -0.00246   0.00532   0.00259   1.91479
   A28        1.92953   0.00345  -0.00733   0.03875   0.02608   1.95561
   A29        1.95147  -0.00261   0.00666  -0.01977  -0.01024   1.94123
   A30        1.93347  -0.00328   0.00373  -0.01768  -0.01204   1.92144
   A31        1.88081   0.00060  -0.00064  -0.00477  -0.00580   1.87501
   A32        1.85542   0.00084   0.00043  -0.00372  -0.00205   1.85337
   A33        1.47496   0.00017  -0.04520  -0.01580  -0.06162   1.41334
   A34        1.95406  -0.00034   0.00113  -0.00483  -0.00370   1.95036
   A35        1.93152   0.00022  -0.00041   0.00179   0.00137   1.93289
   A36        1.91834   0.00034  -0.00124   0.00246   0.00121   1.91955
   A37        1.89113  -0.00053   0.00081  -0.00429  -0.00348   1.88766
   A38        1.88159   0.00001  -0.00023   0.00071   0.00049   1.88207
   A39        1.88516   0.00032  -0.00007   0.00438   0.00430   1.88946
   A40        2.10425  -0.00308   0.00459  -0.02192  -0.01944   2.08482
   A41        1.97449  -0.00069   0.00112  -0.00033   0.00119   1.97569
   A42        1.94976  -0.00103   0.00555  -0.00434   0.00133   1.95109
   A43        1.93465  -0.00009   0.00678   0.00320   0.01021   1.94485
   A44        1.09243   0.00098  -0.00503   0.00739   0.00246   1.09489
   A45        2.23338   0.00306  -0.01098   0.01698   0.00785   2.24123
   A46        1.85758   0.00113  -0.00453  -0.00089  -0.00599   1.85158
   A47        1.88739  -0.00008  -0.00423  -0.00412  -0.00844   1.87895
   A48        1.85398   0.00093  -0.00553   0.00674   0.00071   1.85469
   A49        2.70712   0.00118  -0.02673  -0.01504  -0.04261   2.66451
   A50        2.08863   0.00044  -0.00330   0.00504   0.00126   2.08989
   A51        2.06026  -0.00326  -0.00080  -0.00943  -0.01073   2.04952
   A52        1.97981   0.00379   0.00226   0.03478   0.03692   2.01673
   A53        2.13259   0.00005   0.00980   0.00218   0.01136   2.14395
   A54        1.86744   0.00279   0.00094   0.00784   0.00896   1.87640
   A55        2.26768  -0.00298  -0.00930  -0.00933  -0.01832   2.24935
    D1       -3.12634   0.00105   0.00127  -0.00014   0.00134  -3.12500
    D2        0.00916   0.00064   0.00104   0.00327   0.00436   0.01353
    D3        0.06159   0.00145   0.00011   0.01101   0.01127   0.07287
    D4       -3.08609   0.00105  -0.00013   0.01441   0.01429  -3.07179
    D5        2.10907   0.00210  -0.00112   0.05927   0.05839   2.16745
    D6       -0.42677  -0.00086   0.00143  -0.00597  -0.00442  -0.43118
    D7       -0.98267   0.00258  -0.00258   0.07130   0.06890  -0.91377
    D8        2.76468  -0.00038  -0.00003   0.00607   0.00610   2.77078
    D9        0.11194  -0.00009   0.00348  -0.00179   0.00164   0.11358
   D10       -3.08506  -0.00037   0.00200   0.00120   0.00307  -3.08199
   D11       -3.02387   0.00030   0.00371  -0.00502  -0.00123  -3.02510
   D12        0.06232   0.00002   0.00222  -0.00202   0.00020   0.06251
   D13        3.04182  -0.00020  -0.00141   0.00357   0.00202   3.04384
   D14        0.12628  -0.00070  -0.00767  -0.00925  -0.01710   0.10918
   D15       -0.04216   0.00008   0.00014   0.00047   0.00056  -0.04160
   D16       -2.95770  -0.00042  -0.00612  -0.01235  -0.01857  -2.97627
   D17        2.87696   0.00060   0.00160   0.00492   0.00607   2.88303
   D18       -0.43552  -0.00051   0.00742   0.00768   0.01540  -0.42012
   D19       -0.02228   0.00010  -0.00505  -0.00930  -0.01481  -0.03709
   D20        2.94843  -0.00101   0.00077  -0.00653  -0.00548   2.94295
   D21        1.37562  -0.00054  -0.06888  -0.04882  -0.11779   1.25782
   D22       -0.73615   0.00022  -0.07040  -0.04131  -0.11180  -0.84795
   D23       -2.81691  -0.00052  -0.06926  -0.04941  -0.11877  -2.93568
   D24       -1.42782  -0.00113  -0.04671  -0.06779  -0.11440  -1.54222
   D25        2.74360  -0.00037  -0.04824  -0.06027  -0.10841   2.63519
   D26        0.66284  -0.00112  -0.04709  -0.06837  -0.11537   0.54747
   D27       -2.46332  -0.00149  -0.01755  -0.05917  -0.07689  -2.54021
   D28       -1.59115  -0.00127  -0.01631  -0.06572  -0.08219  -1.67334
   D29        2.59627  -0.00150  -0.01522  -0.06119  -0.07622   2.52005
   D30        0.53226  -0.00194  -0.01608  -0.06895  -0.08477   0.44749
   D31        0.34117  -0.00054  -0.03843  -0.03745  -0.07537   0.26580
   D32        1.21333  -0.00033  -0.03720  -0.04399  -0.08067   1.13266
   D33       -0.88243  -0.00055  -0.03610  -0.03946  -0.07470  -0.95713
   D34       -2.94644  -0.00100  -0.03697  -0.04722  -0.08325  -3.02969
   D35       -0.08046  -0.00058  -0.00480   0.00566   0.00040  -0.08005
   D36        2.48151   0.00000  -0.00809   0.05416   0.04683   2.52834
   D37       -2.86074  -0.00068   0.01798  -0.01260   0.00447  -2.85627
   D38       -0.29877  -0.00010   0.01469   0.03590   0.05090  -0.24788
   D39       -1.50546   0.00239   0.00103   0.05169   0.05336  -1.45210
   D40        2.69190   0.00200  -0.00312   0.05295   0.05029   2.74219
   D41        0.58925   0.00185   0.00041   0.04983   0.05098   0.64023
   D42        1.58167   0.00106   0.03861   0.03822   0.07804   1.65971
   D43       -0.50415   0.00067   0.03447   0.03947   0.07496  -0.42919
   D44       -2.60680   0.00052   0.03800   0.03635   0.07566  -2.53114
   D45        2.88836  -0.00064  -0.03668  -0.00707  -0.04596   2.84240
   D46        0.75266   0.00065  -0.03472  -0.01396  -0.05002   0.70264
   D47       -1.31089  -0.00099  -0.03487  -0.02204  -0.05792  -1.36881
   D48       -0.19999   0.00078  -0.07660   0.00678  -0.07013  -0.27012
   D49       -2.33569   0.00207  -0.07464  -0.00012  -0.07419  -2.40987
   D50        1.88395   0.00043  -0.07479  -0.00820  -0.08209   1.80186
   D51        0.49591   0.00037  -0.05224   0.01490  -0.03795   0.45796
   D52       -2.43198   0.00104  -0.06172   0.00920  -0.05331  -2.48529
   D53       -2.70463  -0.00108  -0.00934   0.00008  -0.01106  -2.71569
   D54        0.65066  -0.00041  -0.01882  -0.00562  -0.02641   0.62425
   D55       -0.18436  -0.00009  -0.00203  -0.01633  -0.01518  -0.19954
   D56       -0.44317   0.00054   0.00543  -0.01178  -0.00490  -0.44807
   D57        1.94089  -0.00037  -0.00193  -0.01905  -0.01902   1.92187
   D58        1.68209   0.00026   0.00553  -0.01450  -0.00874   1.67335
   D59       -2.33452   0.00125  -0.00258  -0.00384  -0.00453  -2.33905
   D60       -2.59333   0.00188   0.00488   0.00070   0.00575  -2.58757
   D61       -0.49434  -0.00044   0.03115   0.02346   0.05547  -0.43886
   D62        1.25516   0.00008   0.03356   0.03105   0.06644   1.32161
   D63        2.82059   0.00053   0.02725   0.03720   0.06527   2.88585
   D64        1.14091   0.00022   0.05612   0.03086   0.08300   1.22391
   D65       -0.98229  -0.00096   0.06169   0.00982   0.07022  -0.91206
   D66       -3.02096  -0.00044   0.06029   0.02681   0.08438  -2.93658
   D67       -1.14652   0.00094   0.01683  -0.00194   0.02151  -1.12500
   D68        1.61164  -0.00037  -0.03355   0.00908  -0.02285   1.58879
   D69       -0.38169   0.00255  -0.03567   0.03098  -0.00059  -0.38228
   D70       -0.55145   0.00037  -0.03539   0.01280  -0.02110  -0.57254
   D71       -2.55996  -0.00049  -0.02556   0.01479  -0.00910  -2.56906
   D72        0.58603   0.00081  -0.00514  -0.00211  -0.00760   0.57843
   D73       -2.74436   0.00006   0.00450   0.00271   0.00671  -2.73765
   D74       -1.98606  -0.00104  -0.00100  -0.05459  -0.05670  -2.04276
   D75        0.96674  -0.00178   0.00864  -0.04978  -0.04239   0.92435
         Item               Value     Threshold  Converged?
 Maximum Force            0.004513     0.000450     NO 
 RMS     Force            0.001471     0.000300     NO 
 Maximum Displacement     0.310438     0.001800     NO 
 RMS     Displacement     0.067258     0.001200     NO 
 Predicted change in Energy=-2.238146D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.119648   -0.253007    0.189795
      2          6           0       -0.137519   -0.008502    1.520689
      3          6           0        1.058069   -0.090301    2.376213
      4          6           0        2.332407   -0.290910    1.948158
      5          1           0       -1.052591   -0.152612   -0.366997
      6          1           0       -1.061473    0.269222    2.027919
      7          1           0        0.873126    0.077606    3.438895
      8          1           0        3.106498   -0.228251    2.718190
      9          7           0        1.286376   -1.967861   -1.153878
     10          7           0        3.984810   -0.213656   -0.086576
     11          6           0        5.166322   -0.614934    0.653537
     12          1           0        5.457537   -1.644279    0.386886
     13          1           0        4.983241   -0.585946    1.729110
     14          6           0        4.264452    0.276577   -1.426853
     15          1           0        3.346263    0.269178   -2.021429
     16          1           0        5.043190   -0.314268   -1.927894
     17          6           0        0.130782   -2.854000   -1.279561
     18          1           0        0.079025   -3.575793   -0.451905
     19          1           0        0.172439   -3.416011   -2.221323
     20          1           0        6.024506    0.035733    0.444366
     21          1           0        4.634130    1.315150   -1.402977
     22          1           0       -0.790492   -2.268967   -1.270975
     23          6           0        2.562044   -2.624664   -1.427586
     24          1           0        3.074631   -2.977230   -0.514777
     25          1           0        3.261345   -1.956771   -1.927346
     26          1           0        2.433856   -3.488340   -2.091884
     27          5           0        1.235428   -0.736683   -0.419294
     28          5           0        2.667012   -0.314931    0.412054
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353285   0.000000
     3  C    2.488758   1.472428   0.000000
     4  C    3.017590   2.522503   1.359195   0.000000
     5  H    1.091091   2.102732   3.461787   4.103325   0.000000
     6  H    2.130365   1.090001   2.177848   3.440716   2.431799
     7  H    3.413437   2.169869   1.091645   2.118396   4.271557
     8  H    4.098953   3.464960   2.081355   1.093661   5.179008
     9  N    2.592892   3.608306   4.004859   3.678175   3.063508
    10  N    4.113941   4.429333   3.827056   2.622317   5.045570
    11  C    5.318603   5.408368   4.485599   3.132429   6.319028
    12  H    5.751476   5.938512   5.072236   3.746413   6.721248
    13  H    5.340395   5.157428   4.008912   2.676182   6.404117
    14  C    4.702589   5.305339   4.987865   3.930081   5.438607
    15  H    4.144241   4.975987   4.970344   4.135121   4.718577
    16  H    5.580615   6.231048   5.869982   4.729975   6.294528
    17  C    2.997814   4.001281   4.675744   4.672768   3.087174
    18  H    3.390009   4.082106   4.594066   4.650644   3.606374
    19  H    3.987907   5.070488   5.742999   5.640593   3.948291
    20  H    6.156200   6.255476   5.330423   3.999959   7.125944
    21  H    5.253042   5.750523   5.389414   4.371208   5.963755
    22  H    2.578367   3.650954   4.633115   4.901839   2.316211
    23  C    3.928378   4.777475   4.811842   4.110326   4.505716
    24  H    4.256904   4.824352   4.556172   3.719309   5.003425
    25  H    4.337766   5.218906   5.182543   4.319438   4.929475
    26  H    4.711032   5.636659   5.779563   5.153231   5.124220
    27  B    1.562423   2.485712   2.874739   2.647055   2.361971
    28  B    2.796195   3.031232   2.548936   1.572308   3.803776
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.402133   0.000000
     8  H    4.253932   2.366625   0.000000
     9  N    4.543211   5.044628   4.618657   0.000000
    10  N    5.492652   4.711301   2.939108   3.390857   0.000000
    11  C    6.438640   5.164239   2.941971   4.489002   1.450780
    12  H    6.989417   5.770309   3.601041   4.458390   2.107076
    13  H    6.112214   4.500745   2.151369   4.887547   2.105274
    14  C    6.348305   5.934322   4.333254   3.739111   1.454259
    15  H    5.985429   5.997353   4.771678   3.162297   2.093926
    16  H    7.297658   6.807747   5.034309   4.176975   2.126203
    17  C    4.702703   5.604393   5.633069   1.461656   4.821636
    18  H    4.715338   5.395948   5.515536   2.129768   5.166488
    19  H    5.758432   6.688378   6.570336   2.115996   5.417232
    20  H    7.264519   5.958663   3.708737   5.386895   2.122369
    21  H    6.730892   6.254629   4.658301   4.695494   2.119381
    22  H    4.171156   5.518778   5.938392   2.101847   5.332037
    23  C    5.783162   5.816987   4.819407   1.460697   3.104115
    24  H    5.840557   5.459869   4.243816   2.150611   2.940939
    25  H    6.267848   6.216013   4.959109   2.121056   2.636339
    26  H    6.580986   6.763236   5.849567   2.123305   4.141289
    27  B    3.503776   3.959792   3.688253   1.434576   2.818397
    28  B    4.105344   3.540322   2.349240   2.662794   1.412615
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.102479   0.000000
    13  H    1.091429   1.773863   0.000000
    14  C    2.436428   2.898756   3.349732   0.000000
    15  H    3.354059   3.730788   4.180607   1.093913   0.000000
    16  H    2.601797   2.701633   3.667571   1.098441   1.796863
    17  C    5.840116   5.710936   6.143495   5.187431   4.543560
    18  H    5.989097   5.776046   6.143887   5.771402   5.284133
    19  H    6.407006   6.154190   6.838056   5.568749   4.867622
    20  H    1.097086   1.774034   1.766715   2.580166   3.647962
    21  H    2.870140   3.555254   3.680491   1.102663   1.770633
    22  H    6.474814   6.494352   6.720794   5.661851   4.911019
    23  C    3.892602   3.554904   4.470267   3.363835   3.056464
    24  H    3.364606   2.875412   3.794214   3.582571   3.589283
    25  H    3.477128   3.205710   4.267758   2.498911   2.229554
    26  H    4.822880   4.322905   5.433530   4.238861   3.867350
    27  B    4.076483   4.393160   4.322552   3.349157   2.834470
    28  B    2.528808   3.091088   2.678246   2.506646   2.593146
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.567974   0.000000
    18  H    6.120378   1.099399   0.000000
    19  H    5.781966   1.097501   1.779072   0.000000
    20  H    2.590965   6.786639   7.013926   7.298433   0.000000
    21  H    1.760077   6.138175   6.750915   6.554408   2.642486
    22  H    6.187426   1.091368   1.770517   1.773727   7.395826
    23  C    3.426999   2.446537   2.832311   2.639406   4.750847
    24  H    3.600485   3.044065   3.055468   3.395224   4.324310
    25  H    2.423383   3.320403   3.863331   3.428870   4.150921
    26  H    4.112207   2.523174   2.870960   2.266274   5.634218
    27  B    4.117446   2.538373   3.065759   3.399420   4.927250
    28  B    3.334903   3.967480   4.251744   4.772240   3.375911
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.503065   0.000000
    23  C    4.451548   3.374989   0.000000
    24  H    4.652468   4.001581   1.104657   0.000000
    25  H    3.586777   4.116513   1.088514   1.752584   0.000000
    26  H    5.328162   3.543612   1.097115   1.777383   1.748575
    27  B    4.090089   2.679106   2.518141   2.900316   2.804849
    28  B    3.133856   4.313372   2.954684   2.848333   2.919189
                   26         27         28
    26  H    0.000000
    27  B    3.435899   0.000000
    28  B    4.049023   1.708346   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -2.098601   -0.560339    0.878404
      2          6           0       -2.186272   -1.796771    0.335330
      3          6           0       -1.105682   -2.415742   -0.450319
      4          6           0        0.141421   -1.906166   -0.630535
      5          1           0       -2.944636   -0.189368    1.458994
      6          1           0       -3.082991   -2.403272    0.462434
      7          1           0       -1.347805   -3.393378   -0.871382
      8          1           0        0.843776   -2.550438   -1.166917
      9          7           0       -0.924610    1.563417   -0.035101
     10          7           0        1.949813   -0.215173    0.233646
     11          6           0        2.967251   -0.559153   -0.741678
     12          1           0        3.084042    0.251503   -1.479686
     13          1           0        2.700000   -1.468975   -1.282064
     14          6           0        2.431112    0.623316    1.319997
     15          1           0        1.582757    1.086779    1.831995
     16          1           0        3.126948    1.396457    0.966956
     17          6           0       -2.209450    2.127851   -0.443805
     18          1           0       -2.466229    1.850623   -1.476223
     19          1           0       -2.191348    3.223245   -0.378295
     20          1           0        3.946324   -0.724599   -0.275156
     21          1           0        2.983955    0.030163    2.067259
     22          1           0       -3.003079    1.759378    0.208472
     23          6           0        0.225560    2.203122   -0.668757
     24          1           0        0.582365    1.666481   -1.565961
     25          1           0        1.077585    2.262270    0.006089
     26          1           0       -0.002767    3.234079   -0.966505
     27          5           0       -0.809381    0.261034    0.555265
     28          5           0        0.597910   -0.614105    0.140406
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0930346      0.8233805      0.5519367
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       668.4964084504 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988824.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.730778564     A.U. after   12 cycles
             Convg  =    0.6794D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000284318    0.002228008   -0.001943321
      2        6           0.001745968   -0.000164175    0.000564574
      3        6          -0.000955079    0.000227947   -0.000522185
      4        6           0.003300555    0.001273798   -0.000822642
      5        1          -0.000548114   -0.000070136    0.001033004
      6        1          -0.000442941   -0.000431319   -0.000179850
      7        1           0.000324420    0.000056811   -0.000245699
      8        1          -0.000782007   -0.000335887    0.000010951
      9        7          -0.001571698    0.009008183    0.006745127
     10        7          -0.001201181    0.003775682    0.000540969
     11        6           0.004615741    0.001795952    0.003838070
     12        1           0.001116102    0.001780922   -0.000034149
     13        1          -0.000486145   -0.000868294   -0.000390714
     14        6           0.001045776    0.001298809   -0.001203089
     15        1           0.001576577   -0.000359380   -0.000085399
     16        1          -0.001678874   -0.002469093   -0.001054514
     17        6          -0.000904986    0.001692473   -0.003300684
     18        1           0.000334345   -0.000586461   -0.000663254
     19        1          -0.000128339    0.000021250    0.000519222
     20        1          -0.000452865    0.000903729   -0.000151805
     21        1          -0.000416318   -0.001503990    0.001190556
     22        1           0.000299735   -0.000599703    0.000677983
     23        6           0.007423037   -0.006735728   -0.002121359
     24        1          -0.004881471   -0.000884388   -0.002856234
     25        1          -0.001428749    0.001454204   -0.001233747
     26        1          -0.002994331    0.000610045    0.001439423
     27        5           0.001980900   -0.011978648   -0.002690672
     28        5          -0.005174375    0.000859391    0.002939438
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011978648 RMS     0.002680022

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.007196912 RMS     0.001199898
 Search for a local minimum.
 Step number  16 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   15   16
 DE= -3.01D-03 DEPred=-2.24D-03 R= 1.34D+00
 SS=  1.41D+00  RLast= 6.09D-01 DXNew= 5.0454D+00 1.8270D+00
 Trust test= 1.34D+00 RLast= 6.09D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00144   0.00488   0.00678   0.00784   0.00903
     Eigenvalues ---    0.01068   0.01407   0.01482   0.01704   0.01787
     Eigenvalues ---    0.01898   0.01989   0.02028   0.02075   0.02725
     Eigenvalues ---    0.03370   0.03977   0.04264   0.04523   0.05487
     Eigenvalues ---    0.06131   0.06810   0.07164   0.07313   0.07360
     Eigenvalues ---    0.08698   0.09140   0.09637   0.10032   0.11567
     Eigenvalues ---    0.11842   0.12366   0.12942   0.13551   0.14476
     Eigenvalues ---    0.15675   0.15954   0.15988   0.16006   0.16014
     Eigenvalues ---    0.16078   0.16365   0.17274   0.18349   0.19176
     Eigenvalues ---    0.19640   0.21095   0.21956   0.22972   0.23761
     Eigenvalues ---    0.25020   0.25800   0.28107   0.30523   0.31678
     Eigenvalues ---    0.31865   0.31881   0.31927   0.32255   0.32783
     Eigenvalues ---    0.33474   0.34973   0.35013   0.35310   0.35521
     Eigenvalues ---    0.35638   0.36082   0.36240   0.37216   0.37242
     Eigenvalues ---    0.37299   0.37716   0.38945   0.40570   0.42389
     Eigenvalues ---    0.45405   0.53783   0.67311
 RFO step:  Lambda=-2.96571487D-03 EMin= 1.43588283D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.13712668 RMS(Int)=  0.04490669
 Iteration  2 RMS(Cart)=  0.03567676 RMS(Int)=  0.01513466
 Iteration  3 RMS(Cart)=  0.01280306 RMS(Int)=  0.00280387
 Iteration  4 RMS(Cart)=  0.00006062 RMS(Int)=  0.00280353
 Iteration  5 RMS(Cart)=  0.00000030 RMS(Int)=  0.00280353
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55734   0.00033  -0.00045   0.00095   0.00048   2.55782
    R2        2.06186  -0.00007   0.00153  -0.00066   0.00086   2.06272
    R3        2.95255   0.00034   0.00477  -0.00115   0.00400   2.95655
    R4        2.78249  -0.00081   0.00448  -0.00194   0.00208   2.78457
    R5        2.05980   0.00018  -0.00035   0.00062   0.00027   2.06007
    R6        2.56851  -0.00054   0.00061  -0.00367  -0.00365   2.56486
    R7        2.06291  -0.00028  -0.00184  -0.00001  -0.00185   2.06106
    R8        2.06672  -0.00056  -0.00190  -0.00048  -0.00238   2.06434
    R9        2.97123  -0.00207  -0.01444  -0.00286  -0.01753   2.95370
   R10        2.76213   0.00024  -0.01593   0.00569  -0.01023   2.75190
   R11        2.76032   0.00268  -0.00669   0.00996   0.00169   2.76201
   R12        2.71096  -0.00720   0.02517  -0.02292   0.00138   2.71233
   R13        2.74158   0.00154   0.01280  -0.00188   0.01408   2.75565
   R14        2.74815   0.00060   0.02147  -0.01355   0.00680   2.75495
   R15        2.66946   0.00092   0.00280  -0.00393   0.00189   2.67135
   R16        2.08338   0.00180  -0.02067   0.01032  -0.01038   2.07300
   R17        2.06250  -0.00033  -0.00299  -0.00129  -0.00428   2.05822
   R18        2.07319   0.00021  -0.00141   0.00213   0.00072   2.07392
   R19        6.71779   0.00112   0.47577   0.10429   0.57562   7.29341
   R20        5.43374   0.00407   0.44926   0.10390   0.55229   5.98603
   R21        2.06720  -0.00127  -0.00222  -0.00254  -0.00476   2.06243
   R22        2.07575   0.00051   0.01064  -0.00442   0.00385   2.07960
   R23        2.08373  -0.00153  -0.00554  -0.00131  -0.00685   2.07688
   R24        4.57953  -0.00039   0.23261   0.05069   0.28828   4.86781
   R25        2.07756  -0.00013   0.00284  -0.00020   0.00264   2.08020
   R26        2.07398  -0.00046   0.00458  -0.00286   0.00171   2.07569
   R27        2.06239  -0.00057  -0.00680   0.00076  -0.00604   2.05635
   R28        2.08750  -0.00229  -0.01191  -0.00349  -0.01445   2.07305
   R29        2.05699   0.00005   0.00119  -0.00139   0.00391   2.06090
   R30        2.07325  -0.00100  -0.00215  -0.00254  -0.00469   2.06856
   R31        3.22831  -0.00006   0.01770  -0.00653   0.01222   3.24053
    A1        2.06457  -0.00108  -0.00265  -0.00607  -0.00941   2.05516
    A2        2.03842  -0.00001   0.01190  -0.00501   0.00753   2.04595
    A3        2.17868   0.00108  -0.01022   0.01042  -0.00038   2.17830
    A4        2.15395   0.00109  -0.00044   0.00754   0.00726   2.16121
    A5        2.11166  -0.00095  -0.00068  -0.00509  -0.00588   2.10578
    A6        2.01757  -0.00014   0.00115  -0.00244  -0.00139   2.01619
    A7        2.19753  -0.00024  -0.00322   0.00132  -0.00237   2.19516
    A8        2.00370   0.00038   0.00117   0.00109   0.00248   2.00617
    A9        2.08073  -0.00016   0.00218  -0.00265  -0.00024   2.08049
   A10        2.01907   0.00013   0.00535  -0.00383   0.00127   2.02034
   A11        2.10535  -0.00144   0.00292  -0.01066  -0.00849   2.09687
   A12        2.13900   0.00133  -0.00049   0.01352   0.01304   2.15204
   A13        1.98422  -0.00123  -0.02158   0.00643  -0.01556   1.96866
   A14        2.13679   0.00052   0.03280   0.00216   0.03766   2.17445
   A15        2.10931   0.00094  -0.01234   0.00428  -0.01079   2.09852
   A16        1.98975  -0.00076   0.01369  -0.02267  -0.00748   1.98227
   A17        2.16498  -0.00069  -0.00332   0.00830   0.00010   2.16507
   A18        2.12806   0.00143  -0.00851   0.01479   0.00725   2.13532
   A19        1.92834  -0.00212  -0.02833   0.00011  -0.02640   1.90194
   A20        1.93776   0.00027  -0.00356  -0.00429  -0.01313   1.92463
   A21        1.95600   0.00019  -0.01293   0.01049   0.00207   1.95807
   A22        1.88332   0.00053   0.02162  -0.01012   0.01339   1.89671
   A23        1.87654   0.00109   0.01852  -0.00053   0.01429   1.89084
   A24        1.87901   0.00012   0.00780   0.00379   0.01147   1.89048
   A25        1.73736   0.00189  -0.04636  -0.01930  -0.07062   1.66674
   A26        1.86477   0.00203  -0.07565  -0.02867  -0.10427   1.76050
   A27        1.91479   0.00084   0.00518   0.00437   0.01212   1.92690
   A28        1.95561   0.00099   0.05217  -0.02316   0.01799   1.97360
   A29        1.94123  -0.00161  -0.02047   0.00152  -0.01617   1.92506
   A30        1.92144  -0.00189  -0.02407   0.00614  -0.01592   1.90551
   A31        1.87501   0.00047  -0.01160   0.00954  -0.00286   1.87215
   A32        1.85337   0.00114  -0.00410   0.00291   0.00335   1.85671
   A33        1.41334   0.00074  -0.12324  -0.00221  -0.12532   1.28802
   A34        1.95036   0.00003  -0.00740   0.00280  -0.00462   1.94574
   A35        1.93289   0.00017   0.00274   0.00008   0.00276   1.93565
   A36        1.91955   0.00050   0.00242   0.00555   0.00793   1.92748
   A37        1.88766  -0.00059  -0.00695  -0.00616  -0.01314   1.87451
   A38        1.88207  -0.00019   0.00098  -0.00153  -0.00055   1.88153
   A39        1.88946   0.00005   0.00859  -0.00106   0.00745   1.89691
   A40        2.08482  -0.00235  -0.03887  -0.01113  -0.05347   2.03134
   A41        1.97569  -0.00103   0.00239  -0.00733  -0.00380   1.97188
   A42        1.95109  -0.00063   0.00266  -0.00449  -0.00579   1.94530
   A43        1.94485  -0.00087   0.02042  -0.01424   0.00723   1.95208
   A44        1.09489   0.00034   0.00492   0.00069   0.00858   1.10347
   A45        2.24123   0.00315   0.01570   0.02458   0.04224   2.28347
   A46        1.85158   0.00106  -0.01199   0.00166  -0.00957   1.84201
   A47        1.87895   0.00051  -0.01687   0.01218  -0.00473   1.87422
   A48        1.85469   0.00122   0.00142   0.01484   0.01705   1.87174
   A49        2.66451  -0.00061  -0.08522  -0.04128  -0.12244   2.54207
   A50        2.08989   0.00042   0.00252   0.00797   0.00425   2.09414
   A51        2.04952  -0.00267  -0.02146  -0.00380  -0.02706   2.02247
   A52        2.01673   0.00292   0.07385   0.00915   0.08032   2.09705
   A53        2.14395  -0.00151   0.02272  -0.01527   0.00619   2.15014
   A54        1.87640   0.00290   0.01792   0.01326   0.03228   1.90868
   A55        2.24935  -0.00147  -0.03665   0.00574  -0.03181   2.21754
    D1       -3.12500   0.00082   0.00268  -0.01429  -0.01223  -3.13723
    D2        0.01353   0.00044   0.00873  -0.01228  -0.00390   0.00962
    D3        0.07287   0.00103   0.02254  -0.00239   0.02021   0.09308
    D4       -3.07179   0.00065   0.02859  -0.00038   0.02854  -3.04325
    D5        2.16745   0.00172   0.11678   0.03664   0.15078   2.31824
    D6       -0.43118  -0.00047  -0.00883   0.00782  -0.00102  -0.43220
    D7       -0.91377   0.00202   0.13780   0.05005   0.18606  -0.72771
    D8        2.77078  -0.00017   0.01219   0.02123   0.03425   2.80503
    D9        0.11358  -0.00007   0.00328  -0.00115   0.00260   0.11618
   D10       -3.08199  -0.00039   0.00614  -0.00655  -0.00034  -3.08233
   D11       -3.02510   0.00030  -0.00246  -0.00306  -0.00533  -3.03042
   D12        0.06251  -0.00003   0.00039  -0.00845  -0.00827   0.05425
   D13        3.04384  -0.00025   0.00405  -0.00368  -0.00049   3.04335
   D14        0.10918  -0.00056  -0.03421  -0.00041  -0.03470   0.07449
   D15       -0.04160   0.00007   0.00112   0.00182   0.00249  -0.03911
   D16       -2.97627  -0.00024  -0.03713   0.00509  -0.03171  -3.00798
   D17        2.88303   0.00010   0.01213  -0.02157  -0.01199   2.87103
   D18       -0.42012  -0.00045   0.03080   0.00151   0.03223  -0.38789
   D19       -0.03709  -0.00006  -0.02962  -0.01572  -0.04719  -0.08428
   D20        2.94295  -0.00060  -0.01095   0.00737  -0.00297   2.93999
   D21        1.25782  -0.00029  -0.23559  -0.04292  -0.27828   0.97955
   D22       -0.84795   0.00033  -0.22360  -0.03703  -0.26040  -1.10836
   D23       -2.93568  -0.00017  -0.23753  -0.03933  -0.27668   3.07083
   D24       -1.54222  -0.00115  -0.22880  -0.08394  -0.31294  -1.85516
   D25        2.63519  -0.00054  -0.21681  -0.07805  -0.29506   2.34013
   D26        0.54747  -0.00103  -0.23075  -0.08034  -0.31134   0.23613
   D27       -2.54021  -0.00130  -0.15378  -0.06145  -0.21254  -2.75275
   D28       -1.67334  -0.00070  -0.16438  -0.06402  -0.22688  -1.90023
   D29        2.52005  -0.00089  -0.15244  -0.05775  -0.20780   2.31225
   D30        0.44749  -0.00142  -0.16954  -0.06400  -0.23046   0.21703
   D31        0.26580  -0.00053  -0.15074  -0.02162  -0.16895   0.09684
   D32        1.13266   0.00007  -0.16134  -0.02419  -0.18329   0.94937
   D33       -0.95713  -0.00012  -0.14940  -0.01792  -0.16421  -1.12135
   D34       -3.02969  -0.00065  -0.16650  -0.02417  -0.18687   3.06662
   D35       -0.08005   0.00017   0.00081   0.03136   0.03205  -0.04800
   D36        2.52834   0.00067   0.09366   0.05580   0.15734   2.68568
   D37       -2.85627  -0.00033   0.00894  -0.01288  -0.00511  -2.86138
   D38       -0.24788   0.00017   0.10179   0.01156   0.12018  -0.12770
   D39       -1.45210   0.00086   0.10672   0.01747   0.12800  -1.32410
   D40        2.74219   0.00140   0.10058   0.03286   0.13640   2.87859
   D41        0.64023   0.00092   0.10197   0.02383   0.12950   0.76973
   D42        1.65971   0.00003   0.15607   0.03320   0.19204   1.85175
   D43       -0.42919   0.00057   0.14993   0.04859   0.20043  -0.22875
   D44       -2.53114   0.00009   0.15132   0.03957   0.19354  -2.33761
   D45        2.84240  -0.00011  -0.09192   0.00431  -0.08858   2.75382
   D46        0.70264   0.00103  -0.10003   0.00920  -0.08944   0.61320
   D47       -1.36881   0.00001  -0.11584   0.01987  -0.09454  -1.46335
   D48       -0.27012   0.00074  -0.14026  -0.01095  -0.15125  -0.42137
   D49       -2.40987   0.00188  -0.14838  -0.00605  -0.15211  -2.56198
   D50        1.80186   0.00086  -0.16418   0.00462  -0.15721   1.64465
   D51        0.45796   0.00067  -0.07591   0.00903  -0.06748   0.39048
   D52       -2.48529   0.00092  -0.10662  -0.01935  -0.12700  -2.61228
   D53       -2.71569  -0.00027  -0.02211   0.02534   0.00174  -2.71395
   D54        0.62425  -0.00002  -0.05282  -0.00303  -0.05777   0.56647
   D55       -0.19954   0.00025  -0.03037  -0.01242  -0.03385  -0.23340
   D56       -0.44807   0.00047  -0.00980  -0.00961  -0.01311  -0.46118
   D57        1.92187  -0.00036  -0.03805  -0.02407  -0.05746   1.86441
   D58        1.67335  -0.00014  -0.01748  -0.02126  -0.03672   1.63663
   D59       -2.33905   0.00061  -0.00906  -0.02506  -0.02926  -2.36831
   D60       -2.58757   0.00083   0.01151  -0.02225  -0.00852  -2.59609
   D61       -0.43886   0.00003   0.11094   0.03135   0.14570  -0.29316
   D62        1.32161   0.00040   0.13288   0.03084   0.16459   1.48619
   D63        2.88585   0.00070   0.13053   0.03905   0.17388   3.05974
   D64        1.22391   0.00056   0.16600   0.02395   0.18903   1.41294
   D65       -0.91206   0.00015   0.14045   0.02997   0.17253  -0.73954
   D66       -2.93658  -0.00008   0.16875   0.01406   0.18199  -2.75460
   D67       -1.12500  -0.00105   0.04303  -0.06150  -0.00411  -1.12912
   D68        1.58879  -0.00067  -0.04569   0.02586  -0.01673   1.57206
   D69       -0.38228   0.00170  -0.00117   0.03672   0.04029  -0.34199
   D70       -0.57254   0.00028  -0.04219   0.03660  -0.00223  -0.57477
   D71       -2.56906  -0.00132  -0.01821   0.01538  -0.00009  -2.56915
   D72        0.57843   0.00077  -0.01521  -0.00339  -0.01848   0.55995
   D73       -2.73765   0.00022   0.01342   0.01903   0.03295  -2.70470
   D74       -2.04276  -0.00064  -0.11340  -0.03086  -0.14704  -2.18980
   D75        0.92435  -0.00119  -0.08478  -0.00845  -0.09561   0.82874
         Item               Value     Threshold  Converged?
 Maximum Force            0.007197     0.000450     NO 
 RMS     Force            0.001200     0.000300     NO 
 Maximum Displacement     0.895391     0.001800     NO 
 RMS     Displacement     0.164048     0.001200     NO 
 Predicted change in Energy=-3.659294D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.081557   -0.299277    0.264818
      2          6           0       -0.091558    0.013878    1.581595
      3          6           0        1.106077   -0.010519    2.439710
      4          6           0        2.379609   -0.218251    2.018841
      5          1           0       -1.026931   -0.243814   -0.278014
      6          1           0       -1.018755    0.301838    2.077374
      7          1           0        0.922834    0.211701    3.491656
      8          1           0        3.155144   -0.107946    2.780232
      9          7           0        1.263949   -2.000886   -1.165778
     10          7           0        3.991983   -0.260067   -0.044948
     11          6           0        5.211756   -0.481703    0.722816
     12          1           0        5.642952   -1.448756    0.436008
     13          1           0        4.988398   -0.501825    1.788643
     14          6           0        4.236437    0.124648   -1.429715
     15          1           0        3.364401   -0.099523   -2.046509
     16          1           0        5.121532   -0.364665   -1.863566
     17          6           0        0.085647   -2.801020   -1.469140
     18          1           0        0.097533   -3.758261   -0.925726
     19          1           0        0.034731   -3.032726   -2.541622
     20          1           0        5.962513    0.298208    0.542424
     21          1           0        4.415411    1.206809   -1.498851
     22          1           0       -0.819247   -2.267954   -1.184312
     23          6           0        2.513916   -2.706705   -1.440825
     24          1           0        3.052429   -2.995015   -0.529609
     25          1           0        3.208092   -2.083391   -2.005599
     26          1           0        2.347375   -3.617709   -2.024398
     27          5           0        1.262384   -0.830994   -0.334245
     28          5           0        2.688712   -0.360524    0.493297
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353538   0.000000
     3  C    2.494796   1.473528   0.000000
     4  C    3.023326   2.520264   1.357264   0.000000
     5  H    1.091547   2.097492   3.462683   4.108614   0.000000
     6  H    2.127213   1.090144   2.178019   3.438430   2.417779
     7  H    3.417950   2.171741   1.090666   2.115712   4.268430
     8  H    4.103675   3.463040   2.079452   1.092400   5.182768
     9  N    2.598551   3.666705   4.121411   3.816318   3.020523
    10  N    4.085489   4.404088   3.816314   2.619299   5.024349
    11  C    5.316222   5.395205   4.475080   3.125724   6.322932
    12  H    5.841285   6.027957   5.163969   3.830001   6.815353
    13  H    5.297878   5.110261   3.967075   2.634233   6.365675
    14  C    4.657921   5.273689   4.978943   3.931658   5.400483
    15  H    4.154126   5.011950   5.023356   4.184613   4.736263
    16  H    5.621960   6.260090   5.896395   4.755277   6.350761
    17  C    3.048489   4.154760   4.909917   4.909070   3.032476
    18  H    3.662518   4.533369   5.137011   5.139067   3.746369
    19  H    3.919359   5.128222   5.924119   5.849577   3.745541
    20  H    6.079872   6.149187   5.223024   3.909443   7.058274
    21  H    5.059798   5.587934   5.286383   4.306907   5.763145
    22  H    2.553400   3.658760   4.683633   4.969320   2.227476
    23  C    3.929556   4.829605   4.930515   4.263770   4.467164
    24  H    4.209512   4.836865   4.638141   3.828537   4.926823
    25  H    4.377174   5.306052   5.336294   4.512344   4.929910
    26  H    4.706614   5.669215   5.872044   5.282531   5.081237
    27  B    1.564537   2.493473   2.896970   2.675941   2.364086
    28  B    2.780350   3.009065   2.532935   1.563033   3.796649
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.403765   0.000000
     8  H    4.252454   2.364637   0.000000
     9  N    4.585991   5.167552   4.767686   0.000000
    10  N    5.470602   4.706359   2.950438   3.424745   0.000000
    11  C    6.424021   5.151907   2.932970   4.632482   1.458229
    12  H    7.080748   5.862902   3.671831   4.695341   2.090454
    13  H    6.067547   4.465220   2.121134   4.984707   2.100797
    14  C    6.320452   5.933586   4.352810   3.663774   1.457856
    15  H    6.031547   6.060478   4.831283   2.966945   2.103778
    16  H    7.326551   6.829324   5.049499   4.247949   2.143406
    17  C    4.839958   5.864032   5.893354   1.456242   4.872805
    18  H    5.171954   5.996247   6.033896   2.122856   5.308471
    19  H    5.793468   6.907640   6.827404   2.113911   5.438829
    20  H    7.148021   5.839848   3.613042   5.502753   2.130649
    21  H    6.567993   6.171994   4.650528   4.509098   2.108282
    22  H    4.157190   5.572092   6.014900   2.100327   5.336449
    23  C    5.823128   5.947942   4.998204   1.461591   3.181068
    24  H    5.851507   5.566756   4.393263   2.142817   2.932165
    25  H    6.342415   6.380413   5.177776   2.119386   2.789829
    26  H    6.596834   6.864442   6.004615   2.127242   4.230451
    27  B    3.507536   3.979953   3.715549   1.435304   2.803634
    28  B    4.085748   3.526462   2.347643   2.733728   1.413617
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.096986   0.000000
    13  H    1.089165   1.776159   0.000000
    14  C    2.439734   2.816879   3.363889   0.000000
    15  H    3.350813   3.629754   4.184210   1.091392   0.000000
    16  H    2.590600   2.595221   3.657208   1.100476   1.786415
    17  C    6.038287   6.028420   6.319527   5.078400   4.287384
    18  H    6.293552   6.159529   6.472459   5.697501   5.031395
    19  H    6.630676   6.544263   7.049502   5.372121   4.464920
    20  H    1.097469   1.779136   1.772573   2.626556   3.689303
    21  H    2.901904   3.507501   3.749049   1.099038   1.763819
    22  H    6.572734   6.712416   6.759172   5.598634   4.790447
    23  C    4.112216   3.859508   4.627529   3.314176   2.808482
    24  H    3.542315   3.167671   3.916409   3.456062   3.283624
    25  H    3.744906   3.506101   4.479633   2.502913   1.990436
    26  H    5.058300   4.649600   5.587756   4.234081   3.662302
    27  B    4.103283   4.490467   4.300952   3.310333   2.808091
    28  B    2.536359   3.148819   2.643188   2.515714   2.641077
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.608166   0.000000
    18  H    6.134867   1.100796   0.000000
    19  H    5.783930   1.098407   1.772418   0.000000
    20  H    2.633522   6.941841   7.280686   7.466261   0.000000
    21  H    1.761010   5.900037   6.604882   6.184771   2.717699
    22  H    6.275089   1.088172   1.768719   1.776639   7.453796
    23  C    3.530371   2.430265   2.685145   2.732105   4.985539
    24  H    3.602688   3.118037   3.077477   3.627137   4.523622
    25  H    2.575935   3.248453   3.694170   3.355410   4.444240
    26  H    4.278329   2.467936   2.507713   2.440911   5.915421
    27  B    4.177237   2.560019   3.205560   3.350712   4.912725
    28  B    3.387245   4.072239   4.502494   4.836839   3.339777
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.290831   0.000000
    23  C    4.351396   3.371687   0.000000
    24  H    4.522441   3.993385   1.097012   0.000000
    25  H    3.541162   4.114369   1.090583   1.741791   0.000000
    26  H    5.275315   3.543315   1.094633   1.766139   1.759352
    27  B    3.930717   2.668455   2.511801   2.815211   2.854418
    28  B    3.067030   4.331101   3.045644   2.849415   3.079368
                   26         27         28
    26  H    0.000000
    27  B    3.435055   0.000000
    28  B    4.130927   1.714812   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        2.014398    0.804974    0.786369
      2          6           0        1.931325    2.073027    0.320315
      3          6           0        0.760751    2.608331   -0.396967
      4          6           0       -0.421886    1.966779   -0.575699
      5          1           0        2.927939    0.514070    1.308185
      6          1           0        2.757426    2.770931    0.457795
      7          1           0        0.871278    3.631228   -0.758930
      8          1           0       -1.212557    2.552265   -1.050445
      9          7           0        1.128014   -1.483474   -0.067911
     10          7           0       -1.949032   -0.007471    0.218587
     11          6           0       -3.093393    0.344515   -0.613865
     12          1           0       -3.280695   -0.469263   -1.325246
     13          1           0       -2.887054    1.256038   -1.173178
     14          6           0       -2.257047   -0.994986    1.245856
     15          1           0       -1.347896   -1.506465    1.566746
     16          1           0       -2.995746   -1.742074    0.918395
     17          6           0        2.465792   -1.995543   -0.330159
     18          1           0        2.671628   -2.051173   -1.410107
     19          1           0        2.585354   -3.007619    0.079603
     20          1           0       -4.003905    0.501863   -0.021710
     21          1           0       -2.684639   -0.503609    2.131067
     22          1           0        3.215596   -1.346978    0.118479
     23          6           0        0.083377   -2.264216   -0.727779
     24          1           0       -0.385321   -1.731676   -1.564534
     25          1           0       -0.729723   -2.503234   -0.041405
     26          1           0        0.468073   -3.211966   -1.117650
     27          5           0        0.842164   -0.167387    0.428378
     28          5           0       -0.666670    0.572785    0.087577
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0454375      0.8407447      0.5334514
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       665.3859435487 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988831.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.735185580     A.U. after   15 cycles
             Convg  =    0.5356D-08             -V/T =  2.0098
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000528486    0.000143213   -0.001065362
      2        6           0.001337279   -0.000380117    0.000016563
      3        6          -0.001116086    0.000779261   -0.000478307
      4        6           0.003302984    0.000586338    0.001614039
      5        1          -0.000161977    0.000380417    0.000939477
      6        1          -0.000228385   -0.000031956    0.000078975
      7        1          -0.000152025    0.000364292    0.000252350
      8        1          -0.000375460   -0.000204802    0.000598722
      9        7           0.002486410    0.007805404    0.012482422
     10        7           0.002210548    0.001517248    0.001379354
     11        6          -0.001767088    0.004416874   -0.000578073
     12        1           0.003640629   -0.000147367    0.000809039
     13        1           0.000706853   -0.001022377    0.000387612
     14        6           0.000981589    0.002151312   -0.000416155
     15        1          -0.000421256    0.001126815    0.000369369
     16        1          -0.002218544   -0.002854425    0.002445694
     17        6          -0.001805340   -0.000120004   -0.002162429
     18        1           0.000232434    0.001060452   -0.000168383
     19        1          -0.000436039   -0.000237651   -0.000091789
     20        1           0.000139956    0.000264067   -0.000079298
     21        1           0.001010049    0.000419662   -0.000241210
     22        1          -0.000886135    0.000440523   -0.000102903
     23        6           0.008204293   -0.002911816   -0.003642514
     24        1          -0.003463714   -0.001344471    0.000761524
     25        1          -0.001017787   -0.001192486   -0.002995752
     26        1          -0.002949334    0.000963421   -0.000234584
     27        5          -0.001854276   -0.008456177   -0.006394593
     28        5          -0.004871091   -0.003515648   -0.003483789
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012482422 RMS     0.002713611

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.009281210 RMS     0.001276277
 Search for a local minimum.
 Step number  17 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   16   17
 DE= -4.41D-03 DEPred=-3.66D-03 R= 1.20D+00
 SS=  1.41D+00  RLast= 1.49D+00 DXNew= 5.0454D+00 4.4675D+00
 Trust test= 1.20D+00 RLast= 1.49D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00140   0.00589   0.00749   0.00780   0.00931
     Eigenvalues ---    0.01070   0.01263   0.01511   0.01686   0.01789
     Eigenvalues ---    0.01896   0.01969   0.02019   0.02064   0.02647
     Eigenvalues ---    0.03211   0.03813   0.04268   0.04543   0.05312
     Eigenvalues ---    0.06008   0.06702   0.07193   0.07269   0.07314
     Eigenvalues ---    0.08814   0.09246   0.09461   0.10023   0.11679
     Eigenvalues ---    0.11743   0.12450   0.13167   0.13775   0.14492
     Eigenvalues ---    0.15760   0.15855   0.15987   0.16006   0.16051
     Eigenvalues ---    0.16081   0.16297   0.17239   0.18417   0.19480
     Eigenvalues ---    0.20099   0.21500   0.21976   0.23652   0.24035
     Eigenvalues ---    0.25297   0.25933   0.27989   0.30537   0.31780
     Eigenvalues ---    0.31871   0.31895   0.31956   0.32473   0.32708
     Eigenvalues ---    0.33652   0.34966   0.35014   0.35298   0.35525
     Eigenvalues ---    0.35678   0.36060   0.36348   0.37227   0.37250
     Eigenvalues ---    0.37316   0.37731   0.39022   0.40675   0.42401
     Eigenvalues ---    0.45349   0.53826   0.66767
 RFO step:  Lambda=-2.25411365D-03 EMin= 1.39814617D-03
 Quartic linear search produced a step of  0.34706.
 Iteration  1 RMS(Cart)=  0.06998511 RMS(Int)=  0.00654647
 Iteration  2 RMS(Cart)=  0.00569082 RMS(Int)=  0.00125334
 Iteration  3 RMS(Cart)=  0.00001687 RMS(Int)=  0.00125328
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00125328
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55782   0.00033   0.00017   0.00167   0.00177   2.55959
    R2        2.06272  -0.00030   0.00030  -0.00089  -0.00059   2.06214
    R3        2.95655   0.00039   0.00139  -0.00074   0.00088   2.95743
    R4        2.78457  -0.00031   0.00072  -0.00122  -0.00081   2.78376
    R5        2.06007   0.00022   0.00009   0.00069   0.00078   2.06086
    R6        2.56486   0.00065  -0.00127   0.00361   0.00202   2.56688
    R7        2.06106   0.00034  -0.00064   0.00045  -0.00019   2.06087
    R8        2.06434   0.00013  -0.00083  -0.00052  -0.00135   2.06299
    R9        2.95370   0.00136  -0.00608   0.00162  -0.00451   2.94920
   R10        2.75190   0.00224  -0.00355   0.00365   0.00010   2.75200
   R11        2.76201   0.00408   0.00059   0.01095   0.01097   2.77297
   R12        2.71233  -0.00928   0.00048  -0.01760  -0.01714   2.69520
   R13        2.75565  -0.00044   0.00489  -0.00416   0.00203   2.75769
   R14        2.75495  -0.00123   0.00236   0.00118   0.00227   2.75722
   R15        2.67135   0.00162   0.00066   0.00254   0.00441   2.67576
   R16        2.07300   0.00258  -0.00360   0.00458   0.00062   2.07362
   R17        2.05822   0.00026  -0.00148   0.00041  -0.00107   2.05715
   R18        2.07392   0.00030   0.00025  -0.00024   0.00001   2.07393
   R19        7.29341   0.00066   0.19978   0.06262   0.26035   7.55377
   R20        5.98603   0.00272   0.19168   0.06291   0.25391   6.23994
   R21        2.06243  -0.00011  -0.00165  -0.00170  -0.00335   2.05908
   R22        2.07960  -0.00066   0.00133   0.00221   0.00255   2.08215
   R23        2.07688   0.00059  -0.00238  -0.00084  -0.00321   2.07367
   R24        4.86781   0.00018   0.10005   0.03481   0.13746   5.00527
   R25        2.08020  -0.00100   0.00092  -0.00354  -0.00262   2.07758
   R26        2.07569   0.00016   0.00059   0.00121   0.00180   2.07749
   R27        2.05635   0.00092  -0.00210   0.00141  -0.00068   2.05566
   R28        2.07305   0.00074  -0.00501  -0.00192  -0.00637   2.06669
   R29        2.06090  -0.00010   0.00136  -0.00625  -0.00240   2.05850
   R30        2.06856  -0.00023  -0.00163  -0.00266  -0.00428   2.06427
   R31        3.24053  -0.00015   0.00424  -0.00324   0.00187   3.24239
    A1        2.05516  -0.00085  -0.00326  -0.00652  -0.01017   2.04499
    A2        2.04595  -0.00022   0.00261  -0.00116   0.00192   2.04788
    A3        2.17830   0.00109  -0.00013   0.00758   0.00709   2.18539
    A4        2.16121   0.00126   0.00252   0.00506   0.00765   2.16886
    A5        2.10578  -0.00069  -0.00204  -0.00289  -0.00498   2.10081
    A6        2.01619  -0.00057  -0.00048  -0.00216  -0.00268   2.01351
    A7        2.19516  -0.00005  -0.00082  -0.00074  -0.00181   2.19335
    A8        2.00617  -0.00012   0.00086  -0.00122  -0.00025   2.00593
    A9        2.08049   0.00017  -0.00008   0.00213   0.00216   2.08264
   A10        2.02034   0.00016   0.00044  -0.00024   0.00009   2.02043
   A11        2.09687  -0.00177  -0.00295  -0.00867  -0.01175   2.08511
   A12        2.15204   0.00157   0.00453   0.00788   0.01242   2.16447
   A13        1.96866   0.00081  -0.00540   0.00593  -0.00085   1.96780
   A14        2.17445  -0.00277   0.01307  -0.00195   0.01079   2.18524
   A15        2.09852   0.00228  -0.00375   0.01438   0.00917   2.10769
   A16        1.98227  -0.00178  -0.00260  -0.01304  -0.01370   1.96857
   A17        2.16507   0.00173   0.00003   0.00287   0.00100   2.16607
   A18        2.13532   0.00006   0.00252   0.01029   0.01202   2.14734
   A19        1.90194  -0.00015  -0.00916  -0.00215  -0.01092   1.89102
   A20        1.92463   0.00071  -0.00456   0.01073   0.00338   1.92801
   A21        1.95807   0.00007   0.00072  -0.00543  -0.00212   1.95595
   A22        1.89671  -0.00106   0.00465  -0.00608   0.00009   1.89680
   A23        1.89084   0.00031   0.00496  -0.00053   0.00247   1.89330
   A24        1.89048   0.00006   0.00398   0.00318   0.00716   1.89764
   A25        1.66674  -0.00022  -0.02451  -0.00518  -0.03193   1.63481
   A26        1.76050  -0.00036  -0.03619  -0.01478  -0.05126   1.70924
   A27        1.92690   0.00050   0.00420   0.00514   0.00971   1.93661
   A28        1.97360  -0.00232   0.00624  -0.00033   0.00204   1.97564
   A29        1.92506   0.00078  -0.00561  -0.00318  -0.00724   1.91782
   A30        1.90551   0.00035  -0.00553   0.00434  -0.00071   1.90481
   A31        1.87215  -0.00033  -0.00099  -0.00137  -0.00258   1.86956
   A32        1.85671   0.00112   0.00116  -0.00499  -0.00196   1.85475
   A33        1.28802   0.00179  -0.04349   0.03223  -0.01177   1.27625
   A34        1.94574  -0.00074  -0.00160  -0.00774  -0.00934   1.93640
   A35        1.93565   0.00077   0.00096   0.00639   0.00732   1.94297
   A36        1.92748   0.00022   0.00275   0.00134   0.00406   1.93154
   A37        1.87451   0.00004  -0.00456   0.00067  -0.00389   1.87062
   A38        1.88153   0.00013  -0.00019   0.00054   0.00036   1.88188
   A39        1.89691  -0.00045   0.00259  -0.00127   0.00125   1.89816
   A40        2.03134  -0.00169  -0.01856  -0.01832  -0.03802   1.99332
   A41        1.97188  -0.00194  -0.00132  -0.01129  -0.01257   1.95931
   A42        1.94530  -0.00021  -0.00201  -0.00204  -0.00559   1.93971
   A43        1.95208  -0.00087   0.00251  -0.01049  -0.00745   1.94463
   A44        1.10347   0.00038   0.00298   0.00963   0.01404   1.11751
   A45        2.28347   0.00254   0.01466   0.02682   0.04168   2.32515
   A46        1.84201   0.00173  -0.00332   0.00786   0.00533   1.84734
   A47        1.87422   0.00111  -0.00164   0.01040   0.00870   1.88292
   A48        1.87174   0.00047   0.00592   0.00784   0.01375   1.88549
   A49        2.54207  -0.00281  -0.04249  -0.03557  -0.07553   2.46654
   A50        2.09414   0.00109   0.00147   0.00963   0.00776   2.10190
   A51        2.02247  -0.00117  -0.00939  -0.00578  -0.01617   2.00630
   A52        2.09705   0.00022   0.02788   0.00488   0.03182   2.12888
   A53        2.15014  -0.00268   0.00215  -0.01345  -0.01219   2.13796
   A54        1.90868   0.00189   0.01120   0.00880   0.02054   1.92922
   A55        2.21754   0.00082  -0.01104   0.00701  -0.00469   2.21285
    D1       -3.13723   0.00043  -0.00425   0.00586   0.00151  -3.13572
    D2        0.00962   0.00020  -0.00135   0.00394   0.00252   0.01215
    D3        0.09308   0.00015   0.00702   0.00662   0.01371   0.10679
    D4       -3.04325  -0.00008   0.00991   0.00470   0.01473  -3.02853
    D5        2.31824   0.00061   0.05233   0.02173   0.07296   2.39119
    D6       -0.43220   0.00021  -0.00035  -0.00266  -0.00290  -0.43510
    D7       -0.72771   0.00043   0.06457   0.02338   0.08724  -0.64047
    D8        2.80503   0.00003   0.01189  -0.00101   0.01139   2.81642
    D9        0.11618  -0.00019   0.00090  -0.01132  -0.01022   0.10596
   D10       -3.08233  -0.00028  -0.00012  -0.00783  -0.00796  -3.09029
   D11       -3.03042   0.00003  -0.00185  -0.00949  -0.01120  -3.04163
   D12        0.05425  -0.00006  -0.00287  -0.00600  -0.00894   0.04531
   D13        3.04335  -0.00007  -0.00017   0.00620   0.00560   3.04895
   D14        0.07449   0.00006  -0.01204   0.01169  -0.00043   0.07406
   D15       -0.03911   0.00004   0.00086   0.00268   0.00333  -0.03579
   D16       -3.00798   0.00016  -0.01101   0.00817  -0.00270  -3.01068
   D17        2.87103  -0.00069  -0.00416  -0.03090  -0.03611   2.83492
   D18       -0.38789  -0.00036   0.01119  -0.00994   0.00116  -0.38672
   D19       -0.08428  -0.00038  -0.01638  -0.02396  -0.04112  -0.12540
   D20        2.93999  -0.00004  -0.00103  -0.00301  -0.00385   2.93614
   D21        0.97955   0.00106  -0.09658   0.04545  -0.05101   0.92854
   D22       -1.10836   0.00098  -0.09038   0.04545  -0.04478  -1.15313
   D23        3.07083   0.00089  -0.09602   0.04195  -0.05398   3.01685
   D24       -1.85516  -0.00058  -0.10861  -0.02317  -0.13191  -1.98706
   D25        2.34013  -0.00066  -0.10241  -0.02317  -0.12567   2.21445
   D26        0.23613  -0.00075  -0.10805  -0.02667  -0.13488   0.10125
   D27       -2.75275  -0.00067  -0.07377  -0.06401  -0.13659  -2.88934
   D28       -1.90023   0.00012  -0.07874  -0.06891  -0.14672  -2.04695
   D29        2.31225  -0.00063  -0.07212  -0.06989  -0.14126   2.17099
   D30        0.21703  -0.00049  -0.07998  -0.07129  -0.14985   0.06718
   D31        0.09684  -0.00009  -0.05864  -0.00185  -0.05930   0.03754
   D32        0.94937   0.00070  -0.06361  -0.00675  -0.06944   0.87993
   D33       -1.12135  -0.00005  -0.05699  -0.00772  -0.06397  -1.18532
   D34        3.06662   0.00009  -0.06486  -0.00913  -0.07257   2.99406
   D35       -0.04800   0.00113   0.01112   0.04079   0.05199   0.00399
   D36        2.68568   0.00124   0.05461   0.06392   0.12208   2.80775
   D37       -2.86138  -0.00030  -0.00177  -0.03094  -0.03336  -2.89473
   D38       -0.12770  -0.00019   0.04171  -0.00782   0.03672  -0.09098
   D39       -1.32410  -0.00025   0.04442   0.04269   0.08975  -1.23435
   D40        2.87859   0.00071   0.04734   0.04502   0.09433   2.97291
   D41        0.76973   0.00008   0.04494   0.03717   0.08427   0.85400
   D42        1.85175  -0.00051   0.06665   0.03860   0.10701   1.95876
   D43       -0.22875   0.00044   0.06956   0.04092   0.11159  -0.11717
   D44       -2.33761  -0.00018   0.06717   0.03307   0.10153  -2.23607
   D45        2.75382   0.00100  -0.03074   0.04975   0.01850   2.77232
   D46        0.61320   0.00183  -0.03104   0.04052   0.01064   0.62384
   D47       -1.46335   0.00140  -0.03281   0.04928   0.01679  -1.44656
   D48       -0.42137   0.00130  -0.05249   0.05362   0.00122  -0.42015
   D49       -2.56198   0.00213  -0.05279   0.04438  -0.00664  -2.56863
   D50        1.64465   0.00169  -0.05456   0.05314  -0.00049   1.64415
   D51        0.39048   0.00095  -0.02342   0.03015   0.00644   0.39692
   D52       -2.61228   0.00055  -0.04408   0.00562  -0.03875  -2.65103
   D53       -2.71395   0.00070   0.00060   0.02616   0.02593  -2.68802
   D54        0.56647   0.00030  -0.02005   0.00163  -0.01926   0.54721
   D55       -0.23340   0.00043  -0.01175  -0.02926  -0.03664  -0.27003
   D56       -0.46118   0.00002  -0.00455  -0.03001  -0.03073  -0.49191
   D57        1.86441   0.00058  -0.01994  -0.02115  -0.03891   1.82550
   D58        1.63663   0.00017  -0.01274  -0.02190  -0.03300   1.60363
   D59       -2.36831   0.00024  -0.01016  -0.02100  -0.02895  -2.39726
   D60       -2.59609  -0.00017  -0.00296  -0.02175  -0.02304  -2.61914
   D61       -0.29316   0.00049   0.05057   0.04031   0.09167  -0.20149
   D62        1.48619   0.00109   0.05712   0.04926   0.10572   1.59191
   D63        3.05974   0.00081   0.06035   0.05518   0.11767  -3.10578
   D64        1.41294   0.00005   0.06560  -0.00743   0.05655   1.46949
   D65       -0.73954   0.00075   0.05988  -0.01704   0.04307  -0.69646
   D66       -2.75460   0.00038   0.06316  -0.01495   0.04746  -2.70714
   D67       -1.12912  -0.00239  -0.00143  -0.01688  -0.01449  -1.14360
   D68        1.57206  -0.00127  -0.00581   0.00559   0.00045   1.57251
   D69       -0.34199   0.00049   0.01398   0.02348   0.03828  -0.30371
   D70       -0.57477   0.00011  -0.00077   0.01551   0.01564  -0.55913
   D71       -2.56915  -0.00217  -0.00003  -0.00347  -0.00315  -2.57230
   D72        0.55995   0.00031  -0.00641   0.00627  -0.00019   0.55976
   D73       -2.70470   0.00036   0.01144   0.02651   0.03855  -2.66615
   D74       -2.18980  -0.00030  -0.05103  -0.01930  -0.07135  -2.26115
   D75        0.82874  -0.00024  -0.03318   0.00095  -0.03262   0.79612
         Item               Value     Threshold  Converged?
 Maximum Force            0.009281     0.000450     NO 
 RMS     Force            0.001276     0.000300     NO 
 Maximum Displacement     0.401806     0.001800     NO 
 RMS     Displacement     0.072025     0.001200     NO 
 Predicted change in Energy=-1.657686D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.066330   -0.340566    0.301665
      2          6           0       -0.067734    0.022296    1.606628
      3          6           0        1.130201    0.040497    2.463742
      4          6           0        2.403967   -0.185456    2.049573
      5          1           0       -1.020788   -0.305974   -0.226169
      6          1           0       -0.995865    0.322054    2.094518
      7          1           0        0.946776    0.309904    3.504465
      8          1           0        3.180350   -0.043765    2.803849
      9          7           0        1.257346   -2.045595   -1.142341
     10          7           0        3.988898   -0.276031   -0.022799
     11          6           0        5.221999   -0.420054    0.744202
     12          1           0        5.732108   -1.332296    0.409991
     13          1           0        5.001088   -0.513251    1.806068
     14          6           0        4.229102    0.076465   -1.418113
     15          1           0        3.370875   -0.180484   -2.038348
     16          1           0        5.131725   -0.397324   -1.836224
     17          6           0        0.065253   -2.774819   -1.552147
     18          1           0        0.065907   -3.793383   -1.138352
     19          1           0        0.010441   -2.868807   -2.646112
     20          1           0        5.899844    0.430708    0.598672
     21          1           0        4.380382    1.159542   -1.508707
     22          1           0       -0.832586   -2.272452   -1.198813
     23          6           0        2.497515   -2.767542   -1.448968
     24          1           0        3.062064   -3.022598   -0.547700
     25          1           0        3.166257   -2.159105   -2.056577
     26          1           0        2.296089   -3.693745   -1.991958
     27          5           0        1.269798   -0.905306   -0.285758
     28          5           0        2.691086   -0.397360    0.530270
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354474   0.000000
     3  C    2.500295   1.473100   0.000000
     4  C    3.030117   2.519656   1.358333   0.000000
     5  H    1.091235   2.091702   3.461563   4.113693   0.000000
     6  H    2.125423   1.090558   2.176179   3.437796   2.404293
     7  H    3.421612   2.171114   1.090564   2.117899   4.262423
     8  H    4.109739   3.462334   2.079876   1.091687   5.186456
     9  N    2.596997   3.686305   4.167947   3.868226   3.009244
    10  N    4.068700   4.381814   3.802002   2.610543   5.013902
    11  C    5.307408   5.377800   4.462256   3.114536   6.318784
    12  H    5.883634   6.074951   5.223025   3.883297   6.860003
    13  H    5.288835   5.100936   3.965216   2.629027   6.358927
    14  C    4.645674   5.254979   4.967221   3.927412   5.397068
    15  H    4.161210   5.015078   5.033713   4.200718   4.752520
    16  H    5.620816   6.250095   5.890126   4.752365   6.360349
    17  C    3.062600   4.221303   5.018714   5.014656   3.005479
    18  H    3.743405   4.702359   5.367163   5.352245   3.764971
    19  H    3.884235   5.142994   5.985693   5.914287   3.672557
    20  H    6.023148   6.065869   5.136170   3.834831   7.008439
    21  H    5.030012   5.548368   5.253217   4.286793   5.741540
    22  H    2.563350   3.704236   4.755689   5.038138   2.201930
    23  C    3.940587   4.868302   5.006389   4.349219   4.464640
    24  H    4.207323   4.869101   4.709928   3.902344   4.914582
    25  H    4.395225   5.351288   5.423749   4.619182   4.931109
    26  H    4.699526   5.687394   5.929344   5.352915   5.059317
    27  B    1.565003   2.496110   2.910976   2.694122   2.368446
    28  B    2.767460   2.990945   2.523172   1.560648   3.789270
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.400407   0.000000
     8  H    4.251793   2.367446   0.000000
     9  N    4.599997   5.218969   4.824696   0.000000
    10  N    5.448724   4.694616   2.949176   3.441817   0.000000
    11  C    6.405927   5.140955   2.924392   4.681870   1.459305
    12  H    7.130225   5.930598   3.728583   4.789783   2.083695
    13  H    6.061714   4.472089   2.128631   5.005677   2.103701
    14  C    6.300728   5.921143   4.351931   3.662038   1.459059
    15  H    6.033369   6.069557   4.847873   2.957781   2.110337
    16  H    7.315435   6.821798   5.046102   4.267211   2.146922
    17  C    4.900486   5.988483   6.011422   1.456295   4.896717
    18  H    5.340002   6.258486   6.268998   2.115255   5.385729
    19  H    5.802397   6.986453   6.908782   2.119853   5.425161
    20  H    7.056923   5.743789   3.533211   5.542202   2.130123
    21  H    6.525998   6.135424   4.635318   4.490043   2.102868
    22  H    4.195730   5.652921   6.090321   2.102967   5.349338
    23  C    5.857098   6.034233   5.096242   1.467394   3.235090
    24  H    5.885133   5.656859   4.485567   2.136619   2.945873
    25  H    6.380517   6.476673   5.300811   2.119588   2.891186
    26  H    6.607790   6.932569   6.091308   2.125379   4.292314
    27  B    3.507899   3.993354   3.733381   1.426236   2.803326
    28  B    4.069157   3.519755   2.352354   2.751349   1.415952
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.097312   0.000000
    13  H    1.088598   1.776022   0.000000
    14  C    2.430635   2.754197   3.367354   0.000000
    15  H    3.350618   3.591164   4.189018   1.089619   0.000000
    16  H    2.582105   2.506016   3.646478   1.101826   1.785628
    17  C    6.116385   6.167990   6.383947   5.048309   4.230142
    18  H    6.442720   6.368685   6.617015   5.690886   4.978538
    19  H    6.682137   6.666191   7.090635   5.289585   4.346144
    20  H    1.097475   1.780989   1.776690   2.642781   3.704473
    21  H    2.877333   3.423131   3.764472   1.097337   1.759345
    22  H    6.623042   6.824027   6.793810   5.584460   4.769721
    23  C    4.212305   3.997280   4.684546   3.329823   2.793384
    24  H    3.620437   3.302033   3.949286   3.424002   3.224129
    25  H    3.885194   3.653924   4.582081   2.556374   1.989256
    26  H    5.173449   4.811655   5.644250   4.275549   3.674278
    27  B    4.112928   4.536363   4.295576   3.317165   2.830452
    28  B    2.540039   3.183769   2.641439   2.527093   2.665886
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.603778   0.000000
    18  H    6.138628   1.099409   0.000000
    19  H    5.743840   1.099362   1.769536   0.000000
    20  H    2.684095   6.995991   7.409118   7.490026   0.000000
    21  H    1.759436   5.839642   6.579006   6.051253   2.698335
    22  H    6.284537   1.087811   1.767534   1.777923   7.474199
    23  C    3.564683   2.434460   2.657358   2.762054   5.098772
    24  H    3.582716   3.170361   3.149593   3.706668   4.614378
    25  H    2.648677   3.201528   3.623006   3.287918   4.607600
    26  H    4.351032   2.452446   2.390039   2.516472   6.058839
    27  B    4.192430   2.559248   3.243033   3.318522   4.899436
    28  B    3.399560   4.108987   4.605305   4.835629   3.314589
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.248972   0.000000
    23  C    4.355542   3.375983   0.000000
    24  H    4.489075   4.019324   1.093643   0.000000
    25  H    3.575986   4.091376   1.089312   1.741605   0.000000
    26  H    5.303980   3.526722   1.092366   1.767212   1.765358
    27  B    3.928731   2.668853   2.515605   2.786352   2.881730
    28  B    3.071660   4.349939   3.093964   2.862082   3.165645
                   26         27         28
    26  H    0.000000
    27  B    3.426337   0.000000
    28  B    4.169390   1.715800   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.940244    0.967826    0.735545
      2          6           0        1.733773    2.237795    0.312284
      3          6           0        0.510564    2.696708   -0.368292
      4          6           0       -0.612934    1.958121   -0.561454
      5          1           0        2.888498    0.756124    1.232327
      6          1           0        2.499812    2.999730    0.460458
      7          1           0        0.526009    3.739206   -0.688119
      8          1           0       -1.457905    2.487159   -1.006341
      9          7           0        1.261439   -1.394455   -0.103052
     10          7           0       -1.934659   -0.156491    0.210810
     11          6           0       -3.139420    0.136805   -0.558672
     12          1           0       -3.349110   -0.719621   -1.211863
     13          1           0       -2.989954    1.019381   -1.178160
     14          6           0       -2.146453   -1.187451    1.221314
     15          1           0       -1.202433   -1.646265    1.513859
     16          1           0       -2.845900   -1.974968    0.897876
     17          6           0        2.637900   -1.847250   -0.248398
     18          1           0        2.883594   -2.025320   -1.305103
     19          1           0        2.806719   -2.791974    0.287879
     20          1           0       -4.010918    0.303197    0.087281
     21          1           0       -2.582150   -0.741173    2.124172
     22          1           0        3.330249   -1.099945    0.133075
     23          6           0        0.297833   -2.290365   -0.752709
     24          1           0       -0.247132   -1.796035   -1.561848
     25          1           0       -0.460008   -2.629854   -0.047709
     26          1           0        0.790729   -3.171553   -1.169632
     27          5           0        0.864647   -0.101803    0.350554
     28          5           0       -0.703967    0.524882    0.049413
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0266979      0.8457061      0.5252684
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       663.7815146104 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988831.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.737498869     A.U. after   12 cycles
             Convg  =    0.5706D-08             -V/T =  2.0098
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001063584   -0.000567956    0.000831465
      2        6           0.000616302   -0.000094428   -0.000586271
      3        6           0.000542368   -0.000014304   -0.000825313
      4        6           0.000152596    0.000258181    0.002917111
      5        1          -0.000139490    0.000082107    0.000353494
      6        1           0.000001035    0.000254390    0.000027023
      7        1          -0.000090334    0.000418773    0.000292307
      8        1           0.000076529    0.000010715    0.000418093
      9        7           0.003947640    0.002890113    0.008485460
     10        7           0.002575478    0.000064684    0.000961163
     11        6          -0.002839348    0.003480873   -0.002015230
     12        1           0.003989225    0.000459974    0.001335018
     13        1           0.000569993   -0.000436746    0.000446689
     14        6           0.001358133    0.002025287    0.000407271
     15        1          -0.001516392    0.000452546    0.000440445
     16        1          -0.002865425   -0.002847963    0.003126652
     17        6          -0.001242649   -0.000775313   -0.001491447
     18        1          -0.000422554    0.000487658    0.000248083
     19        1          -0.000090367    0.000278174    0.000190258
     20        1           0.000846090    0.000219131    0.000280810
     21        1           0.001265483    0.001591896   -0.000716392
     22        1          -0.000816982    0.000893611   -0.000208652
     23        6           0.003377466    0.000839456   -0.001459960
     24        1          -0.001970207   -0.001455174    0.001622844
     25        1           0.000286182   -0.001403949   -0.004355935
     26        1          -0.001904896    0.000064101   -0.000698527
     27        5          -0.002380724   -0.002568399   -0.005595562
     28        5          -0.002261571   -0.004607437   -0.004430895
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008485460 RMS     0.002023480

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005697415 RMS     0.001062155
 Search for a local minimum.
 Step number  18 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   17   18
 DE= -2.31D-03 DEPred=-1.66D-03 R= 1.40D+00
 SS=  1.41D+00  RLast= 6.95D-01 DXNew= 5.0454D+00 2.0851D+00
 Trust test= 1.40D+00 RLast= 6.95D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00088   0.00603   0.00752   0.00821   0.00971
     Eigenvalues ---    0.01063   0.01121   0.01519   0.01694   0.01789
     Eigenvalues ---    0.01901   0.01955   0.02024   0.02062   0.02639
     Eigenvalues ---    0.03180   0.03661   0.04268   0.04662   0.05194
     Eigenvalues ---    0.05857   0.06679   0.07104   0.07287   0.07339
     Eigenvalues ---    0.09018   0.09149   0.09474   0.10110   0.11410
     Eigenvalues ---    0.11886   0.12429   0.13202   0.13523   0.14247
     Eigenvalues ---    0.15743   0.15798   0.15989   0.16007   0.16050
     Eigenvalues ---    0.16213   0.16309   0.17283   0.18237   0.19382
     Eigenvalues ---    0.20300   0.21933   0.22007   0.22791   0.24487
     Eigenvalues ---    0.25328   0.26109   0.28180   0.30575   0.31795
     Eigenvalues ---    0.31878   0.31918   0.32007   0.32389   0.32781
     Eigenvalues ---    0.33582   0.35007   0.35012   0.35469   0.35526
     Eigenvalues ---    0.35669   0.35958   0.36305   0.37227   0.37242
     Eigenvalues ---    0.37271   0.37741   0.39099   0.40730   0.42466
     Eigenvalues ---    0.45485   0.53311   0.63948
 RFO step:  Lambda=-2.32257418D-03 EMin= 8.82887318D-04
 Quartic linear search produced a step of  1.45753.
 Iteration  1 RMS(Cart)=  0.10221431 RMS(Int)=  0.03274274
 Iteration  2 RMS(Cart)=  0.02520950 RMS(Int)=  0.00743189
 Iteration  3 RMS(Cart)=  0.00577292 RMS(Int)=  0.00293272
 Iteration  4 RMS(Cart)=  0.00002007 RMS(Int)=  0.00293269
 Iteration  5 RMS(Cart)=  0.00000011 RMS(Int)=  0.00293269
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55959  -0.00018   0.00258  -0.00206   0.00025   2.55984
    R2        2.06214  -0.00005  -0.00086   0.00034  -0.00052   2.06161
    R3        2.95743   0.00079   0.00128   0.00466   0.00629   2.96371
    R4        2.78376   0.00013  -0.00118   0.00037  -0.00143   2.78233
    R5        2.06086   0.00008   0.00114   0.00000   0.00114   2.06200
    R6        2.56688  -0.00069   0.00294  -0.00478  -0.00231   2.56456
    R7        2.06087   0.00040  -0.00028   0.00093   0.00065   2.06152
    R8        2.06299   0.00035  -0.00196   0.00077  -0.00119   2.06180
    R9        2.94920   0.00237  -0.00657   0.00813   0.00168   2.95088
   R10        2.75200   0.00202   0.00015   0.00327   0.00342   2.75542
   R11        2.77297   0.00184   0.01598  -0.00239   0.01306   2.78604
   R12        2.69520  -0.00570  -0.02498  -0.00777  -0.03172   2.66347
   R13        2.75769  -0.00077   0.00296  -0.00706  -0.00125   2.75644
   R14        2.75722  -0.00195   0.00331  -0.00695  -0.00834   2.74889
   R15        2.67576   0.00116   0.00643  -0.00193   0.00631   2.68207
   R16        2.07362   0.00155   0.00090   0.00268   0.00408   2.07770
   R17        2.05715   0.00036  -0.00156   0.00106  -0.00051   2.05665
   R18        2.07393   0.00065   0.00002   0.00206   0.00207   2.07600
   R19        7.55377   0.00125   0.37947   0.12782   0.50288   8.05664
   R20        6.23994   0.00192   0.37008   0.12239   0.49085   6.73079
   R21        2.05908   0.00084  -0.00488   0.00380  -0.00108   2.05800
   R22        2.08215  -0.00113   0.00372  -0.00354  -0.00255   2.07960
   R23        2.07367   0.00180  -0.00468   0.00667   0.00199   2.07566
   R24        5.00527  -0.00036   0.20036   0.06312   0.26877   5.27404
   R25        2.07758  -0.00036  -0.00382   0.00031  -0.00351   2.07407
   R26        2.07749  -0.00021   0.00263  -0.00155   0.00108   2.07858
   R27        2.05566   0.00102  -0.00100   0.00199   0.00099   2.05666
   R28        2.06669   0.00167  -0.00928   0.00701  -0.00052   2.06616
   R29        2.05850   0.00082  -0.00350   0.00099   0.00405   2.06255
   R30        2.06427   0.00064  -0.00624   0.00273  -0.00351   2.06076
   R31        3.24239  -0.00003   0.00272  -0.00243   0.00254   3.24493
    A1        2.04499  -0.00024  -0.01482  -0.00067  -0.01605   2.02894
    A2        2.04788  -0.00030   0.00280  -0.00144   0.00220   2.05007
    A3        2.18539   0.00057   0.01033   0.00193   0.01166   2.19705
    A4        2.16886   0.00080   0.01115   0.00253   0.01371   2.18257
    A5        2.10081  -0.00033  -0.00725  -0.00050  -0.00778   2.09303
    A6        2.01351  -0.00047  -0.00391  -0.00206  -0.00599   2.00751
    A7        2.19335   0.00030  -0.00263   0.00231  -0.00058   2.19277
    A8        2.00593  -0.00021  -0.00036  -0.00146  -0.00170   2.00422
    A9        2.08264  -0.00009   0.00314  -0.00106   0.00221   2.08485
   A10        2.02043   0.00020   0.00013   0.00005  -0.00011   2.02032
   A11        2.08511  -0.00097  -0.01713  -0.00387  -0.02069   2.06443
   A12        2.16447   0.00071   0.01811   0.00124   0.01922   2.18368
   A13        1.96780   0.00168  -0.00124   0.01179   0.00545   1.97326
   A14        2.18524  -0.00338   0.01572  -0.01185  -0.00069   2.18455
   A15        2.10769   0.00186   0.01337   0.00403   0.01424   2.12193
   A16        1.96857  -0.00136  -0.01997  -0.01280  -0.02394   1.94462
   A17        2.16607   0.00199   0.00146   0.01537   0.01301   2.17908
   A18        2.14734  -0.00064   0.01752  -0.00362   0.00783   2.15517
   A19        1.89102   0.00035  -0.01592   0.00278  -0.01162   1.87940
   A20        1.92801   0.00029   0.00493   0.00356   0.00096   1.92897
   A21        1.95595   0.00047  -0.00309   0.00756   0.01101   1.96696
   A22        1.89680  -0.00095   0.00013  -0.00316   0.00076   1.89756
   A23        1.89330  -0.00011   0.00360  -0.00689  -0.00802   1.88528
   A24        1.89764  -0.00011   0.01044  -0.00432   0.00629   1.90393
   A25        1.63481  -0.00063  -0.04654  -0.02913  -0.07983   1.55498
   A26        1.70924  -0.00083  -0.07471  -0.04178  -0.11650   1.59273
   A27        1.93661  -0.00005   0.01415  -0.00744   0.00485   1.94146
   A28        1.97564  -0.00299   0.00297  -0.02809  -0.02964   1.94600
   A29        1.91782   0.00133  -0.01055   0.01498   0.00850   1.92632
   A30        1.90481   0.00106  -0.00103   0.01441   0.01400   1.91880
   A31        1.86956  -0.00018  -0.00377   0.00688   0.00280   1.87236
   A32        1.85475   0.00103  -0.00286   0.00154   0.00083   1.85557
   A33        1.27625   0.00189  -0.01716   0.01803   0.00121   1.27746
   A34        1.93640   0.00048  -0.01361   0.01213  -0.00147   1.93493
   A35        1.94297  -0.00011   0.01067  -0.00617   0.00448   1.94746
   A36        1.93154  -0.00032   0.00592  -0.00833  -0.00244   1.92911
   A37        1.87062   0.00023  -0.00567   0.00681   0.00116   1.87179
   A38        1.88188   0.00000   0.00052   0.00132   0.00184   1.88372
   A39        1.89816  -0.00026   0.00183  -0.00535  -0.00358   1.89458
   A40        1.99332  -0.00081  -0.05542  -0.00635  -0.06501   1.92831
   A41        1.95931  -0.00149  -0.01833  -0.01017  -0.02962   1.92969
   A42        1.93971   0.00026  -0.00814   0.01243   0.00500   1.94471
   A43        1.94463  -0.00056  -0.01086  -0.00546  -0.01553   1.92909
   A44        1.11751   0.00052   0.02046   0.01162   0.03541   1.15291
   A45        2.32515   0.00134   0.06076   0.00901   0.07047   2.39562
   A46        1.84734   0.00144   0.00776   0.00933   0.01883   1.86617
   A47        1.88292   0.00074   0.01268   0.00136   0.01345   1.89637
   A48        1.88549  -0.00025   0.02004  -0.00702   0.01047   1.89596
   A49        2.46654  -0.00329  -0.11009  -0.05890  -0.15963   2.30692
   A50        2.10190   0.00107   0.01131   0.00568   0.01150   2.11340
   A51        2.00630  -0.00028  -0.02356   0.00235  -0.02257   1.98373
   A52        2.12888  -0.00092   0.04639  -0.01448   0.03216   2.16103
   A53        2.13796  -0.00190  -0.01776  -0.00416  -0.02425   2.11371
   A54        1.92922   0.00055   0.02993  -0.00037   0.02981   1.95903
   A55        2.21285   0.00138  -0.00684   0.00676  -0.00241   2.21044
    D1       -3.13572  -0.00008   0.00219  -0.02140  -0.01903   3.12843
    D2        0.01215  -0.00010   0.00368  -0.01575  -0.01197   0.00017
    D3        0.10679  -0.00042   0.01998  -0.01970   0.00041   0.10720
    D4       -3.02853  -0.00044   0.02147  -0.01404   0.00747  -3.02106
    D5        2.39119  -0.00002   0.10633  -0.00673   0.09874   2.48994
    D6       -0.43510   0.00059  -0.00422   0.01740   0.01321  -0.42189
    D7       -0.64047  -0.00033   0.12716  -0.00468   0.12212  -0.51835
    D8        2.81642   0.00028   0.01660   0.01945   0.03659   2.85301
    D9        0.10596  -0.00005  -0.01490   0.00353  -0.01121   0.09475
   D10       -3.09029  -0.00012  -0.01160  -0.00102  -0.01278  -3.10306
   D11       -3.04163  -0.00003  -0.01633  -0.00186  -0.01797  -3.05959
   D12        0.04531  -0.00010  -0.01303  -0.00642  -0.01953   0.02577
   D13        3.04895  -0.00006   0.00816  -0.00253   0.00510   3.05405
   D14        0.07406   0.00027  -0.00062   0.01353   0.01259   0.08664
   D15       -0.03579   0.00002   0.00485   0.00221   0.00684  -0.02894
   D16       -3.01068   0.00035  -0.00394   0.01828   0.01434  -2.99635
   D17        2.83492  -0.00074  -0.05263  -0.04079  -0.09473   2.74019
   D18       -0.38672  -0.00022   0.00170  -0.01231  -0.01079  -0.39751
   D19       -0.12540  -0.00031  -0.05993  -0.02314  -0.08400  -0.20940
   D20        2.93614   0.00021  -0.00561   0.00534  -0.00006   2.93608
   D21        0.92854   0.00104  -0.07435   0.03349  -0.04127   0.88727
   D22       -1.15313   0.00051  -0.06527   0.02094  -0.04470  -1.19784
   D23        3.01685   0.00114  -0.07868   0.03759  -0.04151   2.97534
   D24       -1.98706  -0.00013  -0.19226   0.01292  -0.17894  -2.16600
   D25        2.21445  -0.00066  -0.18318   0.00036  -0.18238   2.03207
   D26        0.10125  -0.00003  -0.19659   0.01701  -0.17919  -0.07794
   D27       -2.88934  -0.00032  -0.19908  -0.04447  -0.24265  -3.13199
   D28       -2.04695   0.00022  -0.21385  -0.04669  -0.25858  -2.30553
   D29        2.17099  -0.00079  -0.20589  -0.06017  -0.26613   1.90486
   D30        0.06718  -0.00027  -0.21841  -0.05603  -0.27223  -0.20505
   D31        0.03754   0.00003  -0.08644  -0.02730  -0.11267  -0.07514
   D32        0.87993   0.00057  -0.10121  -0.02953  -0.12860   0.75133
   D33       -1.18532  -0.00044  -0.09324  -0.04300  -0.13616  -1.32147
   D34        2.99406   0.00008  -0.10577  -0.03886  -0.14226   2.85180
   D35        0.00399   0.00127   0.07578   0.03561   0.11220   0.11620
   D36        2.80775   0.00077   0.17793   0.01319   0.19623   3.00398
   D37       -2.89473   0.00011  -0.04862   0.01281  -0.03525  -2.92999
   D38       -0.09098  -0.00039   0.05352  -0.00962   0.04877  -0.04220
   D39       -1.23435  -0.00066   0.13082   0.00660   0.14356  -1.09079
   D40        2.97291   0.00010   0.13749   0.00667   0.14912   3.12203
   D41        0.85400  -0.00029   0.12283   0.00451   0.13267   0.98667
   D42        1.95876  -0.00056   0.15597   0.02922   0.18907   2.14782
   D43       -0.11717   0.00021   0.16264   0.02929   0.19463   0.07746
   D44       -2.23607  -0.00018   0.14799   0.02712   0.17817  -2.05790
   D45        2.77232   0.00100   0.02697   0.03032   0.05513   2.82746
   D46        0.62384   0.00186   0.01551   0.03774   0.05488   0.67873
   D47       -1.44656   0.00159   0.02447   0.04367   0.06709  -1.37947
   D48       -0.42015   0.00099   0.00178   0.00864   0.01056  -0.40959
   D49       -2.56863   0.00185  -0.00968   0.01606   0.01031  -2.55832
   D50        1.64415   0.00157  -0.00072   0.02198   0.02252   1.66667
   D51        0.39692   0.00037   0.00938  -0.03252  -0.02292   0.37399
   D52       -2.65103  -0.00016  -0.05648  -0.06537  -0.12105  -2.77209
   D53       -2.68802   0.00050   0.03779  -0.00747   0.02875  -2.65927
   D54        0.54721  -0.00004  -0.02807  -0.04032  -0.06938   0.47784
   D55       -0.27003   0.00051  -0.05340  -0.00213  -0.04491  -0.31495
   D56       -0.49191   0.00010  -0.04479  -0.00178  -0.03533  -0.52724
   D57        1.82550   0.00052  -0.05671   0.00194  -0.05004   1.77546
   D58        1.60363   0.00011  -0.04810   0.00229  -0.04046   1.56316
   D59       -2.39726  -0.00020  -0.04219  -0.00885  -0.04661  -2.44387
   D60       -2.61914  -0.00061  -0.03358  -0.00849  -0.03703  -2.65616
   D61       -0.20149   0.00034   0.13361   0.04737   0.18002  -0.02147
   D62        1.59191   0.00115   0.15409   0.06847   0.22121   1.81312
   D63       -3.10578   0.00064   0.17151   0.06486   0.24105  -2.86473
   D64        1.46949   0.00013   0.08242   0.00731   0.08216   1.55165
   D65       -0.69646   0.00153   0.06278   0.02605   0.08651  -0.60995
   D66       -2.70714   0.00069   0.06918   0.01023   0.07589  -2.63124
   D67       -1.14360  -0.00183  -0.02111   0.03300   0.01371  -1.12990
   D68        1.57251  -0.00101   0.00066  -0.02938  -0.02813   1.54438
   D69       -0.30371  -0.00011   0.05579  -0.02023   0.03793  -0.26578
   D70       -0.55913  -0.00026   0.02280  -0.03009  -0.00687  -0.56600
   D71       -2.57230  -0.00170  -0.00459  -0.03298  -0.03732  -2.60962
   D72        0.55976  -0.00016  -0.00027  -0.00187  -0.00209   0.55768
   D73       -2.66615   0.00020   0.05619   0.02749   0.08638  -2.57976
   D74       -2.26115   0.00006  -0.10400   0.01859  -0.08579  -2.34694
   D75        0.79612   0.00042  -0.04754   0.04794   0.00268   0.79880
         Item               Value     Threshold  Converged?
 Maximum Force            0.005697     0.000450     NO 
 RMS     Force            0.001062     0.000300     NO 
 Maximum Displacement     0.588620     0.001800     NO 
 RMS     Displacement     0.121354     0.001200     NO 
 Predicted change in Energy=-2.836598D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.039719   -0.403210    0.347259
      2          6           0       -0.022419    0.031638    1.630058
      3          6           0        1.172443    0.085354    2.488672
      4          6           0        2.441612   -0.191249    2.095681
      5          1           0       -1.009410   -0.393337   -0.152535
      6          1           0       -0.946789    0.365463    2.104121
      7          1           0        0.989325    0.429233    3.507639
      8          1           0        3.217614   -0.018409    2.842909
      9          7           0        1.249170   -2.124091   -1.104080
     10          7           0        3.986143   -0.311426    0.011749
     11          6           0        5.236896   -0.287710    0.761881
     12          1           0        5.889111   -1.070366    0.348481
     13          1           0        5.055475   -0.503408    1.813082
     14          6           0        4.202869    0.000542   -1.392425
     15          1           0        3.358437   -0.317631   -2.002118
     16          1           0        5.130628   -0.456461   -1.768538
     17          6           0        0.040784   -2.703653   -1.678517
     18          1           0       -0.025720   -3.775057   -1.449836
     19          1           0        0.024615   -2.602346   -2.773657
     20          1           0        5.763427    0.672797    0.677910
     21          1           0        4.314827    1.084465   -1.530400
     22          1           0       -0.845136   -2.218856   -1.272816
     23          6           0        2.468854   -2.880953   -1.440406
     24          1           0        3.070893   -3.056805   -0.544821
     25          1           0        3.097801   -2.331656   -2.143236
     26          1           0        2.211556   -3.844101   -1.882389
     27          5           0        1.282531   -1.023749   -0.223920
     28          5           0        2.699949   -0.489464    0.584810
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354609   0.000000
     3  C    2.508721   1.472344   0.000000
     4  C    3.042845   2.517525   1.357108   0.000000
     5  H    1.090959   2.081440   3.459133   4.123695   0.000000
     6  H    2.121367   1.091162   2.171977   3.433841   2.381638
     7  H    3.426353   2.169567   1.090907   2.118434   4.250699
     8  H    4.121475   3.459960   2.078215   1.091056   5.194322
     9  N    2.594042   3.706699   4.218460   3.923807   3.000355
    10  N    4.040861   4.336494   3.769548   2.596688   4.998924
    11  C    5.294140   5.340048   4.431790   3.098699   6.313767
    12  H    5.966249   6.148418   5.306889   3.963686   6.949747
    13  H    5.302799   5.109283   3.985097   2.647562   6.376409
    14  C    4.603159   5.195135   4.924794   3.912249   5.372180
    15  H    4.132114   4.974423   5.010805   4.201012   4.743920
    16  H    5.586763   6.192139   5.838205   4.715223   6.349450
    17  C    3.066315   4.293306   5.140494   5.130372   2.961265
    18  H    3.820877   4.896599   5.643599   5.612673   3.753221
    19  H    3.818436   5.131549   6.019414   5.946908   3.580392
    20  H    5.911313   5.898617   4.970019   3.713637   6.906344
    21  H    4.969995   5.468879   5.198629   4.276078   5.694726
    22  H    2.563183   3.764075   4.850649   5.124517   2.148147
    23  C    3.953213   4.910945   5.090905   4.442878   4.466001
    24  H    4.184887   4.882331   4.762285   3.947107   4.888438
    25  H    4.445841   5.436789   5.568080   4.793781   4.958745
    26  H    4.677531   5.687643   5.968798   5.405672   5.027404
    27  B    1.568330   2.500794   2.932641   2.723430   2.378131
    28  B    2.751300   2.962327   2.507664   1.561537   3.783155
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.392168   0.000000
     8  H    4.246813   2.368020   0.000000
     9  N    4.616565   5.277778   4.887473   0.000000
    10  N    5.400927   4.663769   2.948213   3.467254   0.000000
    11  C    6.361305   5.108332   2.912164   4.770332   1.458644
    12  H    7.202320   6.019716   3.803378   4.974869   2.076215
    13  H    6.071805   4.502768   2.161828   5.062055   2.103598
    14  C    6.235221   5.875480   4.348464   3.649869   1.454648
    15  H    5.988556   6.043834   4.856301   2.918695   2.109435
    16  H    7.253141   6.765566   5.011682   4.276472   2.121392
    17  C    4.970224   6.132775   6.143784   1.458104   4.913819
    18  H    5.533795   6.578977   6.561957   2.114374   5.498001
    19  H    5.791739   7.041010   6.958289   2.125029   5.357285
    20  H    6.866988   5.555064   3.412646   5.601480   2.138037
    21  H    6.435162   6.072078   4.641771   4.458120   2.105889
    22  H    4.253557   5.764579   6.187657   2.103229   5.350669
    23  C    5.896568   6.134288   5.205919   1.474308   3.318644
    24  H    5.905132   5.736534   4.553031   2.121650   2.946957
    25  H    6.455479   6.633293   5.497919   2.130813   3.084549
    26  H    6.602109   6.986246   6.162508   2.119053   4.383687
    27  B    3.509922   4.015179   3.763070   1.409450   2.805791
    28  B    4.042018   3.509012   2.364081   2.762086   1.419292
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.099471   0.000000
    13  H    1.088330   1.778046   0.000000
    14  C    2.406935   2.649719   3.355022   0.000000
    15  H    3.342035   3.535002   4.179737   1.089048   0.000000
    16  H    2.538265   2.331082   3.582715   1.100477   1.792901
    17  C    6.228315   6.401506   6.494572   4.971667   4.099347
    18  H    6.689425   6.747927   6.867959   5.669163   4.869428
    19  H    6.710100   6.818139   7.124132   5.112791   4.114555
    20  H    1.098571   1.778465   1.781367   2.678349   3.734631
    21  H    2.826239   3.263719   3.774754   1.098390   1.761553
    22  H    6.697793   7.021234   6.876244   5.515649   4.670821
    23  C    4.386005   4.263391   4.788373   3.363350   2.770831
    24  H    3.750590   3.561780   4.002262   3.368556   3.116002
    25  H    4.146463   3.948534   4.777806   2.687758   2.035717
    26  H    5.365889   5.118085   5.736254   4.357370   3.710211
    27  B    4.141324   4.642241   4.319171   3.308013   2.823115
    28  B    2.551109   3.250239   2.656566   2.531468   2.674946
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.564575   0.000000
    18  H    6.140243   1.097553   0.000000
    19  H    5.629072   1.099935   1.769262   0.000000
    20  H    2.767808   7.049951   7.604270   7.454785   0.000000
    21  H    1.759743   5.713075   6.516271   5.791733   2.672928
    22  H    6.249923   1.088336   1.767637   1.776530   7.472623
    23  C    3.615367   2.446151   2.649982   2.798121   5.288725
    24  H    3.535785   3.254466   3.305140   3.801849   4.759699
    25  H    2.790904   3.114434   3.510070   3.148837   4.908275
    26  H    4.473260   2.460577   2.279753   2.668150   6.290729
    27  B    4.185154   2.545558   3.283913   3.251996   4.875448
    28  B    3.383421   4.134785   4.729079   4.785498   3.277866
                   21         22         23         24         25
    21  H    0.000000
    22  H    6.132169   0.000000
    23  C    4.374958   3.383635   0.000000
    24  H    4.434957   4.070310   1.093366   0.000000
    25  H    3.677853   4.039444   1.091454   1.755418   0.000000
    26  H    5.370140   3.515163   1.090506   1.774087   1.772276
    27  B    3.917432   2.656206   2.517222   2.726634   2.947813
    28  B    3.091795   4.359955   3.142313   2.829294   3.315750
                   26         27         28
    26  H    0.000000
    27  B    3.401175   0.000000
    28  B    4.192755   1.717144   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.765881    1.244088    0.670456
      2          6           0        1.333734    2.477391    0.313834
      3          6           0        0.044072    2.766674   -0.334922
      4          6           0       -0.939928    1.863692   -0.575978
      5          1           0        2.753182    1.193474    1.131832
      6          1           0        1.965652    3.348606    0.493553
      7          1           0       -0.118550    3.816394   -0.583362
      8          1           0       -1.864555    2.269149   -0.989587
      9          7           0        1.483337   -1.195068   -0.166048
     10          7           0       -1.879835   -0.431795    0.192203
     11          6           0       -3.187774   -0.264271   -0.431395
     12          1           0       -3.427776   -1.198004   -0.959956
     13          1           0       -3.164786    0.549820   -1.153329
     14          6           0       -1.895366   -1.498910    1.180648
     15          1           0       -0.886273   -1.836422    1.412685
     16          1           0       -2.508003   -2.349657    0.846050
     17          6           0        2.908670   -1.495170   -0.099469
     18          1           0        3.293288   -1.786313   -1.085333
     19          1           0        3.115189   -2.327091    0.589817
     20          1           0       -3.984845   -0.073337    0.300097
     21          1           0       -2.344696   -1.144971    2.118353
     22          1           0        3.467270   -0.622590    0.233766
     23          6           0        0.699239   -2.258526   -0.820135
     24          1           0        0.023837   -1.833308   -1.567443
     25          1           0        0.079081   -2.796373   -0.100832
     26          1           0        1.359826   -2.972532   -1.313111
     27          5           0        0.889360    0.017563    0.238015
     28          5           0       -0.760066    0.410716   -0.032921
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0139765      0.8473520      0.5172436
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       662.3827068228 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584988838.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.740973561     A.U. after   14 cycles
             Convg  =    0.3752D-08             -V/T =  2.0098
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000566466   -0.001100400    0.001808978
      2        6          -0.000846852    0.000169989   -0.000208152
      3        6           0.000842898    0.000454329    0.000068244
      4        6          -0.001805580   -0.000271118    0.002355009
      5        1           0.000186353    0.000056066   -0.000642980
      6        1           0.000170196    0.000183045   -0.000006348
      7        1          -0.000095885    0.000124552    0.000200922
      8        1           0.000729588   -0.000247834   -0.000142906
      9        7           0.004372304   -0.005746908   -0.001171850
     10        7           0.000855589    0.000851619    0.001561932
     11        6          -0.002494720   -0.000006163   -0.001568865
     12        1           0.003025372    0.001523646    0.002734401
     13        1           0.000772994    0.000223290    0.000712854
     14        6           0.001499796    0.001095157   -0.000501272
     15        1          -0.001213155   -0.000250707    0.000293324
     16        1          -0.002695823   -0.002396521   -0.000251428
     17        6          -0.000500670   -0.000187638   -0.000931738
     18        1          -0.000457363   -0.000218021    0.000456297
     19        1           0.000258567    0.000033900    0.000322991
     20        1           0.000035602    0.000541102    0.000144559
     21        1           0.000822921    0.001263795   -0.000301459
     22        1          -0.000362618    0.000624121   -0.000440058
     23        6          -0.002035425    0.004679456    0.002799119
     24        1          -0.000528880   -0.000794966   -0.000756175
     25        1           0.000598166   -0.001823282   -0.004270985
     26        1          -0.000449416   -0.001510477   -0.000673812
     27        5          -0.001888215    0.006572625    0.001115350
     28        5           0.001770721   -0.003842656   -0.002705951
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006572625 RMS     0.001758743

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004604570 RMS     0.000784956
 Search for a local minimum.
 Step number  19 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   18   19
 DE= -3.47D-03 DEPred=-2.84D-03 R= 1.22D+00
 SS=  1.41D+00  RLast= 1.25D+00 DXNew= 5.0454D+00 3.7469D+00
 Trust test= 1.22D+00 RLast= 1.25D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00079   0.00566   0.00774   0.00904   0.01018
     Eigenvalues ---    0.01056   0.01182   0.01563   0.01717   0.01789
     Eigenvalues ---    0.01902   0.01932   0.01998   0.02066   0.02658
     Eigenvalues ---    0.03028   0.03609   0.04285   0.04646   0.05043
     Eigenvalues ---    0.05753   0.06697   0.07002   0.07246   0.07309
     Eigenvalues ---    0.08990   0.09111   0.09505   0.10149   0.11289
     Eigenvalues ---    0.11643   0.12313   0.13056   0.13593   0.14224
     Eigenvalues ---    0.15716   0.15883   0.15989   0.16011   0.16053
     Eigenvalues ---    0.16210   0.16342   0.17758   0.18411   0.19548
     Eigenvalues ---    0.20503   0.21966   0.22079   0.23418   0.24824
     Eigenvalues ---    0.25383   0.26411   0.28085   0.30539   0.31818
     Eigenvalues ---    0.31878   0.31912   0.31980   0.32584   0.32718
     Eigenvalues ---    0.33545   0.35002   0.35015   0.35464   0.35533
     Eigenvalues ---    0.35752   0.36079   0.36391   0.37229   0.37264
     Eigenvalues ---    0.37344   0.37790   0.39107   0.40664   0.42422
     Eigenvalues ---    0.45701   0.54345   0.67405
 RFO step:  Lambda=-1.55944600D-03 EMin= 7.87461095D-04
 Quartic linear search produced a step of  0.65053.
 Iteration  1 RMS(Cart)=  0.08982650 RMS(Int)=  0.02492422
 Iteration  2 RMS(Cart)=  0.02092691 RMS(Int)=  0.00284152
 Iteration  3 RMS(Cart)=  0.00088852 RMS(Int)=  0.00264945
 Iteration  4 RMS(Cart)=  0.00000229 RMS(Int)=  0.00264945
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00264945
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.55984   0.00032   0.00016   0.00106   0.00106   2.56090
    R2        2.06161   0.00013  -0.00034   0.00025  -0.00009   2.06152
    R3        2.96371   0.00055   0.00409  -0.00164   0.00255   2.96626
    R4        2.78233   0.00080  -0.00093   0.00187   0.00065   2.78298
    R5        2.06200  -0.00009   0.00074  -0.00021   0.00053   2.06253
    R6        2.56456   0.00000  -0.00151   0.00105  -0.00066   2.56391
    R7        2.06152   0.00024   0.00042   0.00014   0.00056   2.06208
    R8        2.06180   0.00038  -0.00078   0.00009  -0.00069   2.06111
    R9        2.95088   0.00215   0.00109   0.00547   0.00663   2.95751
   R10        2.75542   0.00102   0.00222   0.00141   0.00363   2.75905
   R11        2.78604  -0.00168   0.00850  -0.00671   0.00163   2.78767
   R12        2.66347   0.00460  -0.02064   0.00611  -0.01327   2.65020
   R13        2.75644  -0.00074  -0.00081  -0.00471  -0.00263   2.75381
   R14        2.74889   0.00136  -0.00542   0.00468  -0.00453   2.74435
   R15        2.68207  -0.00033   0.00411  -0.00044   0.00544   2.68751
   R16        2.07770  -0.00030   0.00265   0.00015   0.00483   2.08253
   R17        2.05665   0.00052  -0.00033   0.00108   0.00075   2.05739
   R18        2.07600   0.00048   0.00135   0.00066   0.00201   2.07801
   R19        8.05664   0.00226   0.32714   0.12453   0.44714   8.50378
   R20        6.73079   0.00085   0.31932   0.10574   0.42457   7.15536
   R21        2.05800   0.00085  -0.00070   0.00031  -0.00039   2.05761
   R22        2.07960   0.00002  -0.00166   0.00046  -0.00413   2.07547
   R23        2.07566   0.00137   0.00129   0.00091   0.00220   2.07786
   R24        5.27404  -0.00110   0.17484   0.05533   0.23383   5.50788
   R25        2.07407   0.00033  -0.00228   0.00099  -0.00129   2.07278
   R26        2.07858  -0.00032   0.00070  -0.00141  -0.00070   2.07787
   R27        2.05666   0.00041   0.00065  -0.00015   0.00049   2.05715
   R28        2.06616  -0.00018  -0.00034  -0.00771  -0.00655   2.05961
   R29        2.06255   0.00081   0.00263  -0.00239   0.00532   2.06787
   R30        2.06076   0.00171  -0.00229   0.00375   0.00146   2.06222
   R31        3.24493  -0.00039   0.00165  -0.00279   0.00076   3.24570
    A1        2.02894   0.00046  -0.01044   0.00261  -0.00808   2.02086
    A2        2.05007   0.00021   0.00143   0.00140   0.00318   2.05326
    A3        2.19705  -0.00062   0.00759  -0.00191   0.00541   2.20246
    A4        2.18257  -0.00023   0.00892  -0.00058   0.00837   2.19095
    A5        2.09303   0.00023  -0.00506   0.00053  -0.00455   2.08848
    A6        2.00751  -0.00001  -0.00390   0.00008  -0.00384   2.00367
    A7        2.19277  -0.00003  -0.00038  -0.00117  -0.00162   2.19115
    A8        2.00422  -0.00004  -0.00111  -0.00009  -0.00119   2.00303
    A9        2.08485   0.00008   0.00144   0.00162   0.00309   2.08794
   A10        2.02032   0.00053  -0.00007   0.00422   0.00392   2.02424
   A11        2.06443   0.00026  -0.01346  -0.00151  -0.01483   2.04960
   A12        2.18368  -0.00082   0.01250  -0.00336   0.00910   2.19279
   A13        1.97326   0.00028   0.00355   0.00000  -0.00026   1.97300
   A14        2.18455  -0.00143  -0.00045  -0.00202  -0.00636   2.17819
   A15        2.12193   0.00117   0.00926   0.00313   0.00997   2.13190
   A16        1.94462   0.00115  -0.01558   0.00523  -0.00159   1.94303
   A17        2.17908  -0.00050   0.00846  -0.00164   0.00374   2.18283
   A18        2.15517  -0.00066   0.00509  -0.00485  -0.00675   2.14842
   A19        1.87940   0.00083  -0.00756   0.00807   0.00455   1.88395
   A20        1.92897   0.00034   0.00062   0.00653   0.00025   1.92921
   A21        1.96696  -0.00033   0.00717  -0.00725   0.00467   1.97163
   A22        1.89756  -0.00055   0.00049  -0.00367  -0.00181   1.89575
   A23        1.88528  -0.00006  -0.00522   0.00133  -0.00767   1.87761
   A24        1.90393  -0.00023   0.00409  -0.00492  -0.00037   1.90357
   A25        1.55498  -0.00066  -0.05193  -0.02445  -0.07932   1.47566
   A26        1.59273  -0.00032  -0.07579  -0.02352  -0.09812   1.49462
   A27        1.94146  -0.00069   0.00315  -0.00882  -0.00784   1.93362
   A28        1.94600  -0.00023  -0.01928   0.00850  -0.01299   1.93300
   A29        1.92632   0.00031   0.00553  -0.00046   0.00835   1.93467
   A30        1.91880   0.00000   0.00911  -0.00052   0.00908   1.92788
   A31        1.87236   0.00028   0.00182   0.00292   0.00457   1.87693
   A32        1.85557   0.00040   0.00054  -0.00147  -0.00007   1.85550
   A33        1.27746   0.00182   0.00079   0.01784   0.02014   1.29760
   A34        1.93493   0.00045  -0.00096   0.00132   0.00036   1.93529
   A35        1.94746  -0.00050   0.00292  -0.00319  -0.00027   1.94719
   A36        1.92911   0.00006  -0.00159   0.00230   0.00071   1.92982
   A37        1.87179   0.00021   0.00076   0.00053   0.00128   1.87307
   A38        1.88372  -0.00007   0.00120   0.00072   0.00191   1.88563
   A39        1.89458  -0.00015  -0.00233  -0.00168  -0.00401   1.89057
   A40        1.92831  -0.00051  -0.04229  -0.01471  -0.06185   1.86646
   A41        1.92969   0.00046  -0.01927   0.00336  -0.01670   1.91299
   A42        1.94471   0.00009   0.00325   0.00989   0.01641   1.96112
   A43        1.92909   0.00008  -0.01011  -0.00468  -0.01396   1.91513
   A44        1.15291   0.00191   0.02303   0.03035   0.05731   1.21023
   A45        2.39562   0.00019   0.04584   0.01142   0.05792   2.45354
   A46        1.86617   0.00056   0.01225   0.00705   0.01923   1.88540
   A47        1.89637  -0.00019   0.00875  -0.00836   0.00053   1.89690
   A48        1.89596  -0.00102   0.00681  -0.00750  -0.00495   1.89101
   A49        2.30692  -0.00188  -0.10384  -0.04379  -0.13818   2.16873
   A50        2.11340   0.00108   0.00748   0.00677   0.01076   2.12416
   A51        1.98373   0.00055  -0.01469  -0.00094  -0.01632   1.96741
   A52        2.16103  -0.00179   0.02092  -0.00649   0.01546   2.17649
   A53        2.11371   0.00004  -0.01578   0.00135  -0.01594   2.09777
   A54        1.95903  -0.00058   0.01939  -0.00132   0.01791   1.97694
   A55        2.21044   0.00055  -0.00157  -0.00010  -0.00507   2.20537
    D1        3.12843  -0.00025  -0.01238   0.01876   0.00652   3.13495
    D2        0.00017  -0.00013  -0.00779   0.01549   0.00770   0.00787
    D3        0.10720  -0.00058   0.00027   0.00127   0.00175   0.10895
    D4       -3.02106  -0.00046   0.00486  -0.00200   0.00293  -3.01812
    D5        2.48994  -0.00051   0.06423  -0.00710   0.05706   2.54699
    D6       -0.42189   0.00049   0.00859  -0.00316   0.00507  -0.41682
    D7       -0.51835  -0.00096   0.07944  -0.02685   0.05279  -0.46556
    D8        2.85301   0.00004   0.02380  -0.02291   0.00080   2.85381
    D9        0.09475  -0.00010  -0.00729  -0.00689  -0.01409   0.08066
   D10       -3.10306   0.00010  -0.00831   0.00071  -0.00784  -3.11091
   D11       -3.05959  -0.00021  -0.01169  -0.00375  -0.01524  -3.07483
   D12        0.02577  -0.00001  -0.01271   0.00384  -0.00899   0.01679
   D13        3.05405   0.00013   0.00331   0.00890   0.01164   3.06569
   D14        0.08664   0.00044   0.00819   0.01304   0.02081   0.10745
   D15       -0.02894  -0.00007   0.00445   0.00104   0.00525  -0.02370
   D16       -2.99635   0.00024   0.00933   0.00518   0.01441  -2.98193
   D17        2.74019  -0.00051  -0.06163  -0.03299  -0.09593   2.64426
   D18       -0.39751  -0.00011  -0.00702  -0.01332  -0.02052  -0.41803
   D19       -0.20940  -0.00033  -0.05465  -0.02928  -0.08487  -0.29427
   D20        2.93608   0.00007  -0.00004  -0.00961  -0.00946   2.92663
   D21        0.88727   0.00059  -0.02684   0.03979   0.01227   0.89954
   D22       -1.19784   0.00035  -0.02908   0.04034   0.01058  -1.18726
   D23        2.97534   0.00083  -0.02701   0.04304   0.01536   2.99070
   D24       -2.16600   0.00029  -0.11641   0.02532  -0.09041  -2.25641
   D25        2.03207   0.00005  -0.11864   0.02588  -0.09209   1.93998
   D26       -0.07794   0.00053  -0.11657   0.02858  -0.08732  -0.16525
   D27       -3.13199   0.00051  -0.15785  -0.03491  -0.19238   2.95881
   D28       -2.30553  -0.00041  -0.16821  -0.04944  -0.21620  -2.52172
   D29        1.90486  -0.00147  -0.17313  -0.06682  -0.23983   1.66503
   D30       -0.20505  -0.00030  -0.17710  -0.06077  -0.23491  -0.43996
   D31       -0.07514   0.00066  -0.07330  -0.02131  -0.09372  -0.16885
   D32        0.75133  -0.00027  -0.08366  -0.03585  -0.11753   0.63380
   D33       -1.32147  -0.00133  -0.08857  -0.05323  -0.14116  -1.46263
   D34        2.85180  -0.00015  -0.09254  -0.04718  -0.13624   2.71556
   D35        0.11620   0.00062   0.07299   0.02349   0.09820   0.21440
   D36        3.00398  -0.00012   0.12765   0.02014   0.15227  -3.12693
   D37       -2.92999   0.00034  -0.02293   0.00804  -0.01281  -2.94280
   D38       -0.04220  -0.00039   0.03173   0.00469   0.04126  -0.00094
   D39       -1.09079  -0.00012   0.09339  -0.00951   0.08702  -1.00377
   D40        3.12203  -0.00014   0.09701  -0.01363   0.08633  -3.07482
   D41        0.98667   0.00015   0.08630  -0.00690   0.08331   1.06998
   D42        2.14782  -0.00002   0.12299   0.00492   0.12986   2.27768
   D43        0.07746  -0.00004   0.12661   0.00080   0.12917   0.20663
   D44       -2.05790   0.00025   0.11591   0.00752   0.12615  -1.93175
   D45        2.82746   0.00078   0.03587   0.03394   0.06792   2.89537
   D46        0.67873   0.00144   0.03570   0.03487   0.07103   0.74976
   D47       -1.37947   0.00089   0.04365   0.03165   0.07400  -1.30547
   D48       -0.40959   0.00070   0.00687   0.01994   0.02674  -0.38284
   D49       -2.55832   0.00136   0.00671   0.02087   0.02986  -2.52845
   D50        1.66667   0.00080   0.01465   0.01765   0.03282   1.69950
   D51        0.37399  -0.00025  -0.01491  -0.03337  -0.04765   0.32635
   D52       -2.77209  -0.00072  -0.07875  -0.05606  -0.13365  -2.90574
   D53       -2.65927  -0.00024   0.01870  -0.01782  -0.00034  -2.65961
   D54        0.47784  -0.00071  -0.04513  -0.04051  -0.08634   0.39149
   D55       -0.31495  -0.00011  -0.02922   0.01206  -0.00735  -0.32230
   D56       -0.52724   0.00019  -0.02298   0.01925   0.00519  -0.52205
   D57        1.77546   0.00046  -0.03255   0.02244  -0.00547   1.76999
   D58        1.56316   0.00076  -0.02632   0.02962   0.00707   1.57023
   D59       -2.44387  -0.00016  -0.03032   0.01529  -0.01114  -2.45501
   D60       -2.65616   0.00014  -0.02409   0.02248   0.00140  -2.65476
   D61       -0.02147  -0.00076   0.11711   0.00926   0.12536   0.10389
   D62        1.81312   0.00004   0.14390   0.03380   0.17700   1.99012
   D63       -2.86473   0.00044   0.15681   0.05008   0.21361  -2.65113
   D64        1.55165   0.00007   0.05345   0.00853   0.05527   1.60691
   D65       -0.60995   0.00112   0.05628   0.01427   0.06793  -0.54202
   D66       -2.63124   0.00057   0.04937   0.01189   0.05799  -2.57326
   D67       -1.12990   0.00064   0.00892   0.05519   0.06437  -1.06553
   D68        1.54438   0.00000  -0.01830  -0.02282  -0.03952   1.50486
   D69       -0.26578   0.00005   0.02468  -0.01154   0.01724  -0.24854
   D70       -0.56600  -0.00098  -0.00447  -0.03728  -0.04148  -0.60748
   D71       -2.60962  -0.00053  -0.02428  -0.02738  -0.04987  -2.65948
   D72        0.55768  -0.00042  -0.00136   0.00842   0.00752   0.56520
   D73       -2.57976   0.00001   0.05620   0.02941   0.08849  -2.49127
   D74       -2.34694   0.00017  -0.05581   0.01046  -0.04541  -2.39235
   D75        0.79880   0.00060   0.00174   0.03145   0.03557   0.83437
         Item               Value     Threshold  Converged?
 Maximum Force            0.004605     0.000450     NO 
 RMS     Force            0.000785     0.000300     NO 
 Maximum Displacement     0.457779     0.001800     NO 
 RMS     Displacement     0.102661     0.001200     NO 
 Predicted change in Energy=-1.914881D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.007781   -0.436652    0.377651
      2          6           0        0.022186    0.036265    1.647269
      3          6           0        1.213252    0.093080    2.511527
      4          6           0        2.475221   -0.236638    2.138003
      5          1           0       -0.980313   -0.410009   -0.115862
      6          1           0       -0.896227    0.403532    2.108662
      7          1           0        1.031543    0.480307    3.515402
      8          1           0        3.253778   -0.066432    2.882642
      9          7           0        1.245580   -2.184682   -1.077697
     10          7           0        3.986205   -0.341154    0.036410
     11          6           0        5.232349   -0.163038    0.770569
     12          1           0        5.988311   -0.828120    0.322630
     13          1           0        5.102552   -0.438607    1.815814
     14          6           0        4.162357   -0.064003   -1.378223
     15          1           0        3.313501   -0.431501   -1.952647
     16          1           0        5.096848   -0.506867   -1.748137
     17          6           0        0.044803   -2.627531   -1.780329
     18          1           0       -0.104057   -3.707328   -1.657856
     19          1           0        0.110624   -2.426487   -2.859351
     20          1           0        5.619675    0.864647    0.715455
     21          1           0        4.240849    1.017876   -1.558226
     22          1           0       -0.835623   -2.119534   -1.390672
     23          6           0        2.440310   -2.980200   -1.418147
     24          1           0        3.072652   -3.085907   -0.536759
     25          1           0        3.037310   -2.516963   -2.209620
     26          1           0        2.138098   -3.973959   -1.752814
     27          5           0        1.296688   -1.108116   -0.180369
     28          5           0        2.715074   -0.576425    0.629235
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.355168   0.000000
     3  C    2.514948   1.472687   0.000000
     4  C    3.050269   2.516480   1.356760   0.000000
     5  H    1.090910   2.076728   3.459480   4.129247   0.000000
     6  H    2.119350   1.091445   2.169927   3.431813   2.370111
     7  H    3.430232   2.169307   1.091205   2.120246   4.245740
     8  H    4.129142   3.461196   2.080124   1.090693   5.199674
     9  N    2.597029   3.722195   4.251091   3.955707   3.004861
    10  N    4.009674   4.295434   3.742195   2.590500   4.969329
    11  C    5.261960   5.287166   4.387445   3.078482   6.280440
    12  H    6.009110   6.172235   5.333017   3.998404   6.994914
    13  H    5.308844   5.105294   3.986648   2.654707   6.382276
    14  C    4.540045   5.128807   4.883855   3.903854   5.306630
    15  H    4.057244   4.900097   4.961358   4.180203   4.670233
    16  H    5.530022   6.129924   5.795428   4.695534   6.293297
    17  C    3.075645   4.341054   5.214117   5.193902   2.956132
    18  H    3.853554   4.995426   5.793286   5.753860   3.744046
    19  H    3.801532   5.136399   6.034097   5.946452   3.575340
    20  H    5.785824   5.734664   4.820555   3.622715   6.773159
    21  H    4.890208   5.388495   5.156013   4.284082   5.601768
    22  H    2.577669   3.822616   4.931603   5.192160   2.137417
    23  C    3.960767   4.933879   5.137417   4.491609   4.472414
    24  H    4.164584   4.880909   4.780729   3.953429   4.874845
    25  H    4.504913   5.521371   5.694624   4.941422   4.996436
    26  H    4.653624   5.667411   5.964960   5.405522   5.010573
    27  B    1.569678   2.504840   2.948921   2.742856   2.382488
    28  B    2.738023   2.943370   2.499345   1.565045   3.773427
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.387699   0.000000
     8  H    4.247642   2.374372   0.000000
     9  N    4.630235   5.314559   4.919769   0.000000
    10  N    5.356018   4.637694   2.951772   3.485807   0.000000
    11  C    6.298488   5.059128   2.895675   4.837092   1.457255
    12  H    7.218293   6.039481   3.822500   5.127833   2.080262
    13  H    6.064678   4.506232   2.166703   5.128100   2.102857
    14  C    6.161674   5.834880   4.356661   3.618726   1.452250
    15  H    5.908749   5.994855   4.849419   2.848767   2.101676
    16  H    7.184753   6.723546   5.003500   4.254035   2.108459
    17  C    5.019674   6.219089   6.212894   1.460025   4.905375
    18  H    5.631462   6.751924   6.719175   2.115788   5.561646
    19  H    5.805507   7.066471   6.958431   2.126237   5.268222
    20  H    6.679119   5.388727   3.340820   5.625523   2.140860
    21  H    6.341375   6.027464   4.676681   4.411227   2.110609
    22  H    4.314496   5.857904   6.260962   2.105612   5.333781
    23  C    5.917812   6.188670   5.258190   1.475173   3.386752
    24  H    5.909859   5.770963   4.565341   2.107845   2.949028
    25  H    6.530663   6.766284   5.655360   2.145217   3.267905
    26  H    6.578796   6.987063   6.164492   2.110423   4.451302
    27  B    3.511925   4.031391   3.781183   1.402428   2.805125
    28  B    4.023744   3.504414   2.372370   2.767584   1.422170
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.102026   0.000000
    13  H    1.088725   1.779294   0.000000
    14  C    2.402498   2.609768   3.350547   0.000000
    15  H    3.342148   3.533950   4.171576   1.088841   0.000000
    16  H    2.545675   2.277276   3.564609   1.098290   1.796616
    17  C    6.284221   6.556341   6.580612   4.866992   3.941653
    18  H    6.851020   7.023469   7.061140   5.617321   4.743168
    19  H    6.673199   6.872189   7.122371   4.918496   3.880786
    20  H    1.099634   1.776419   1.782324   2.714710   3.757287
    21  H    2.793012   3.162111   3.774655   1.099556   1.765287
    22  H    6.731948   7.153267   6.954782   5.404180   4.514476
    23  C    4.530161   4.500007   4.899564   3.386923   2.746637
    24  H    3.862196   3.786452   4.082069   3.320756   3.018048
    25  H    4.386421   4.239445   4.978846   2.823822   2.119308
    26  H    5.519508   5.387755   5.832821   4.418789   3.737714
    27  B    4.157750   4.726810   4.349436   3.276749   2.768811
    28  B    2.554905   3.297187   2.669647   2.527269   2.654286
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.479180   0.000000
    18  H    6.107415   1.096869   0.000000
    19  H    5.457303   1.099563   1.769246   0.000000
    20  H    2.867697   7.035868   7.700433   7.345777   0.000000
    21  H    1.758876   5.562834   6.419945   5.533111   2.663506
    22  H    6.158139   1.088597   1.768521   1.773872   7.417006
    23  C    3.644648   2.448266   2.657062   2.794835   5.426183
    24  H    3.495175   3.305215   3.425567   3.821371   4.864384
    25  H    2.914644   3.025163   3.404350   2.999303   5.163328
    26  H    4.557954   2.489078   2.259949   2.780241   6.451808
    27  B    4.154590   2.536870   3.301660   3.212755   4.835547
    28  B    3.365945   4.140456   4.793834   4.730340   3.243583
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.970090   0.000000
    23  C    4.387046   3.387217   0.000000
    24  H    4.387381   4.115538   1.089897   0.000000
    25  H    3.790503   3.978471   1.094270   1.767318   0.000000
    26  H    5.420133   3.523217   1.091279   1.772235   1.772030
    27  B    3.884124   2.652272   2.518862   2.681924   3.021998
    28  B    3.107213   4.366767   3.169448   2.790144   3.453784
                   26         27         28
    26  H    0.000000
    27  B    3.375442   0.000000
    28  B    4.189307   1.717548   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.563927    1.462449    0.640345
      2          6           0        0.947930    2.627388    0.324204
      3          6           0       -0.370147    2.750959   -0.320940
      4          6           0       -1.203772    1.721785   -0.615335
      5          1           0        2.543947    1.556142    1.110308
      6          1           0        1.443598    3.575920    0.538335
      7          1           0       -0.686105    3.775771   -0.522578
      8          1           0       -2.175591    1.996848   -1.027060
      9          7           0        1.650489   -0.987735   -0.216196
     10          7           0       -1.798681   -0.671869    0.176620
     11          6           0       -3.172120   -0.625202   -0.308230
     12          1           0       -3.412236   -1.608921   -0.743088
     13          1           0       -3.278150    0.132483   -1.082823
     14          6           0       -1.616925   -1.737207    1.146697
     15          1           0       -0.558612   -1.928471    1.316893
     16          1           0       -2.124664   -2.653855    0.817764
     17          6           0        3.081895   -1.141253    0.027078
     18          1           0        3.607129   -1.422179   -0.893970
     19          1           0        3.283596   -1.925366    0.771070
     20          1           0       -3.902381   -0.427677    0.489829
     21          1           0       -2.064447   -1.466343    2.113847
     22          1           0        3.510684   -0.208200    0.388456
     23          6           0        1.052251   -2.151954   -0.896519
     24          1           0        0.274410   -1.815264   -1.581705
     25          1           0        0.601312   -2.858739   -0.193287
     26          1           0        1.818297   -2.678071   -1.468589
     27          5           0        0.889767    0.128575    0.160575
     28          5           0       -0.798104    0.297697   -0.108609
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0108473      0.8466146      0.5153319
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       661.8886927644 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989130.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.743252663     A.U. after   12 cycles
             Convg  =    0.5194D-08             -V/T =  2.0098
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000381421   -0.000236278    0.001771700
      2        6          -0.001121503    0.000621231   -0.000368639
      3        6           0.001291023   -0.000395904    0.000541657
      4        6          -0.003106476   -0.000220701    0.000927611
      5        1           0.000093420   -0.000875385   -0.000741818
      6        1           0.000246767    0.000262043   -0.000126720
      7        1           0.000023199   -0.000133834    0.000105431
      8        1           0.000719992   -0.000316209   -0.000234770
      9        7           0.003746696   -0.007752579   -0.008315692
     10        7          -0.002519883    0.000910269    0.002691721
     11        6           0.000021838   -0.001742367   -0.001464689
     12        1           0.001028594    0.002223568    0.003318455
     13        1           0.000770495    0.000637921    0.000498003
     14        6           0.001323531    0.000719029   -0.000913929
     15        1          -0.000255072   -0.000252443   -0.000531888
     16        1          -0.001601521   -0.002672585   -0.002175061
     17        6           0.000343703   -0.000492529    0.000321559
     18        1          -0.000470960   -0.000601790    0.000317434
     19        1           0.000526896   -0.000131691    0.000028453
     20        1          -0.000659444    0.000314124   -0.000053995
     21        1           0.000336274    0.000832290    0.000228811
     22        1          -0.000035534    0.000541165   -0.000196449
     23        6          -0.006225753    0.004547228    0.003070516
     24        1           0.001747998   -0.000177767   -0.000571897
     25        1          -0.000208120   -0.001120179   -0.002966768
     26        1           0.000265546   -0.002192671   -0.000354375
     27        5          -0.000072671    0.009841067    0.005723957
     28        5           0.004172388   -0.002135022   -0.000528616
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009841067 RMS     0.002343941

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.009540538 RMS     0.001143791
 Search for a local minimum.
 Step number  20 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   19   20
 DE= -2.28D-03 DEPred=-1.91D-03 R= 1.19D+00
 SS=  1.41D+00  RLast= 1.03D+00 DXNew= 5.0454D+00 3.1011D+00
 Trust test= 1.19D+00 RLast= 1.03D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00079   0.00475   0.00789   0.00872   0.01042
     Eigenvalues ---    0.01083   0.01295   0.01602   0.01774   0.01792
     Eigenvalues ---    0.01840   0.01930   0.01972   0.02073   0.02691
     Eigenvalues ---    0.02911   0.03662   0.04318   0.04566   0.04989
     Eigenvalues ---    0.05706   0.06668   0.06848   0.07239   0.07294
     Eigenvalues ---    0.08787   0.09164   0.09640   0.10312   0.10977
     Eigenvalues ---    0.11494   0.12097   0.13007   0.13764   0.14299
     Eigenvalues ---    0.15711   0.15874   0.15995   0.16010   0.16062
     Eigenvalues ---    0.16201   0.16360   0.17505   0.18345   0.19505
     Eigenvalues ---    0.20535   0.21944   0.22109   0.24325   0.24975
     Eigenvalues ---    0.25365   0.26439   0.28011   0.30584   0.31837
     Eigenvalues ---    0.31894   0.31915   0.31984   0.32657   0.32855
     Eigenvalues ---    0.33555   0.34985   0.35014   0.35371   0.35529
     Eigenvalues ---    0.35709   0.36224   0.36659   0.37233   0.37264
     Eigenvalues ---    0.37518   0.37766   0.39090   0.40354   0.42406
     Eigenvalues ---    0.45547   0.54177   0.68718
 RFO step:  Lambda=-1.93162034D-03 EMin= 7.88449722D-04
 Quartic linear search produced a step of  0.91743.
 Iteration  1 RMS(Cart)=  0.10500089 RMS(Int)=  0.03180067
 Iteration  2 RMS(Cart)=  0.02224470 RMS(Int)=  0.00740181
 Iteration  3 RMS(Cart)=  0.00578391 RMS(Int)=  0.00289057
 Iteration  4 RMS(Cart)=  0.00001242 RMS(Int)=  0.00289056
 Iteration  5 RMS(Cart)=  0.00000006 RMS(Int)=  0.00289056
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56090   0.00009   0.00097  -0.00126  -0.00025   2.56065
    R2        2.06152   0.00023  -0.00009   0.00061   0.00053   2.06205
    R3        2.96626   0.00033   0.00234  -0.00060   0.00154   2.96781
    R4        2.78298   0.00090   0.00059   0.00310   0.00386   2.78684
    R5        2.06253  -0.00017   0.00049  -0.00053  -0.00004   2.06249
    R6        2.56391  -0.00043  -0.00060  -0.00275  -0.00325   2.56066
    R7        2.06208   0.00004   0.00052   0.00029   0.00080   2.06288
    R8        2.06111   0.00030  -0.00063   0.00118   0.00055   2.06166
    R9        2.95751   0.00099   0.00608   0.00333   0.00927   2.96678
   R10        2.75905  -0.00033   0.00333  -0.00151   0.00182   2.76087
   R11        2.78767  -0.00387   0.00150  -0.01394  -0.01241   2.77526
   R12        2.65020   0.00954  -0.01217   0.01655   0.00608   2.65629
   R13        2.75381  -0.00040  -0.00241  -0.00194  -0.00075   2.75306
   R14        2.74435   0.00348  -0.00416   0.00936   0.00226   2.74662
   R15        2.68751  -0.00197   0.00499  -0.00134   0.00646   2.69398
   R16        2.08253  -0.00198   0.00443  -0.00853  -0.00090   2.08163
   R17        2.05739   0.00023   0.00069   0.00021   0.00090   2.05829
   R18        2.07801   0.00007   0.00184  -0.00006   0.00178   2.07979
   R19        8.50378   0.00284   0.41022   0.11500   0.51837   9.02215
   R20        7.15536  -0.00016   0.38951   0.08635   0.47754   7.63290
   R21        2.05761   0.00056  -0.00036   0.00180   0.00144   2.05905
   R22        2.07547   0.00113  -0.00379   0.00345  -0.00321   2.07225
   R23        2.07786   0.00081   0.00202   0.00298   0.00500   2.08286
   R24        5.50788  -0.00104   0.21453   0.04379   0.26099   5.76887
   R25        2.07278   0.00070  -0.00119   0.00204   0.00085   2.07364
   R26        2.07787  -0.00002  -0.00064   0.00051  -0.00014   2.07774
   R27        2.05715   0.00020   0.00045   0.00130   0.00175   2.05890
   R28        2.05961   0.00068  -0.00601   0.00433   0.00025   2.05986
   R29        2.06787   0.00061   0.00488  -0.00114   0.00774   2.07561
   R30        2.06222   0.00203   0.00134   0.00680   0.00814   2.07036
   R31        3.24570  -0.00090   0.00070  -0.00229   0.00046   3.24616
    A1        2.02086   0.00093  -0.00742   0.00369  -0.00386   2.01699
    A2        2.05326   0.00014   0.00292   0.00213   0.00470   2.05796
    A3        2.20246  -0.00108   0.00497  -0.01015  -0.00532   2.19714
    A4        2.19095  -0.00076   0.00768  -0.00228   0.00561   2.19656
    A5        2.08848   0.00045  -0.00417   0.00169  -0.00263   2.08585
    A6        2.00367   0.00031  -0.00352   0.00043  -0.00324   2.00044
    A7        2.19115  -0.00007  -0.00149  -0.00080  -0.00209   2.18906
    A8        2.00303   0.00009  -0.00109   0.00028  -0.00096   2.00208
    A9        2.08794  -0.00002   0.00283   0.00064   0.00335   2.09129
   A10        2.02424   0.00025   0.00360   0.00284   0.00635   2.03060
   A11        2.04960   0.00101  -0.01360   0.00320  -0.01075   2.03885
   A12        2.19279  -0.00125   0.00835  -0.00444   0.00418   2.19697
   A13        1.97300  -0.00101  -0.00023  -0.00525  -0.00701   1.96599
   A14        2.17819   0.00020  -0.00583   0.00211  -0.00615   2.17204
   A15        2.13190   0.00081   0.00914   0.00345   0.01015   2.14205
   A16        1.94303   0.00109  -0.00146  -0.00369   0.00283   1.94586
   A17        2.18283  -0.00135   0.00344  -0.00223   0.00029   2.18311
   A18        2.14842   0.00027  -0.00619   0.00614  -0.00838   2.14004
   A19        1.88395   0.00101   0.00417   0.00334   0.01365   1.89760
   A20        1.92921   0.00023   0.00023   0.00887   0.00276   1.93197
   A21        1.97163  -0.00071   0.00428  -0.00915  -0.00169   1.96994
   A22        1.89575  -0.00034  -0.00166  -0.00150  -0.00388   1.89187
   A23        1.87761   0.00004  -0.00704   0.00331  -0.00678   1.87083
   A24        1.90357  -0.00022  -0.00034  -0.00473  -0.00437   1.89919
   A25        1.47566  -0.00030  -0.07277  -0.01242  -0.08786   1.38780
   A26        1.49462   0.00042  -0.09001  -0.00771  -0.09634   1.39828
   A27        1.93362  -0.00002  -0.00719   0.00500  -0.00447   1.92915
   A28        1.93300   0.00140  -0.01192   0.00650  -0.00509   1.92791
   A29        1.93467  -0.00064   0.00766  -0.00522   0.00462   1.93929
   A30        1.92788  -0.00130   0.00833  -0.00735   0.00069   1.92857
   A31        1.87693   0.00026   0.00419  -0.00024   0.00399   1.88092
   A32        1.85550   0.00026  -0.00007   0.00079   0.00078   1.85628
   A33        1.29760   0.00165   0.01848   0.02433   0.04351   1.34110
   A34        1.93529   0.00046   0.00033   0.00277   0.00310   1.93839
   A35        1.94719  -0.00070  -0.00025  -0.00493  -0.00519   1.94200
   A36        1.92982  -0.00012   0.00066  -0.00093  -0.00028   1.92954
   A37        1.87307   0.00016   0.00118   0.00093   0.00211   1.87517
   A38        1.88563   0.00001   0.00175   0.00183   0.00357   1.88921
   A39        1.89057   0.00022  -0.00368   0.00055  -0.00315   1.88742
   A40        1.86646  -0.00074  -0.05674  -0.02103  -0.08430   1.78216
   A41        1.91299   0.00165  -0.01532   0.01197  -0.00418   1.90881
   A42        1.96112  -0.00046   0.01506  -0.00462   0.01585   1.97697
   A43        1.91513   0.00064  -0.01281   0.00340  -0.00709   1.90804
   A44        1.21023   0.00219   0.05258   0.03282   0.09114   1.30136
   A45        2.45354  -0.00022   0.05313   0.00971   0.06006   2.51359
   A46        1.88540  -0.00031   0.01764   0.00357   0.01854   1.90394
   A47        1.89690  -0.00053   0.00049  -0.00772  -0.00492   1.89198
   A48        1.89101  -0.00104  -0.00454  -0.00701  -0.01888   1.87214
   A49        2.16873  -0.00103  -0.12677  -0.04341  -0.16063   2.00810
   A50        2.12416   0.00009   0.00987  -0.00384   0.00406   2.12822
   A51        1.96741   0.00108  -0.01497   0.00274  -0.01246   1.95495
   A52        2.17649  -0.00131   0.01418  -0.00093   0.01395   2.19044
   A53        2.09777   0.00199  -0.01462   0.00844  -0.00652   2.09125
   A54        1.97694  -0.00126   0.01643  -0.00343   0.01276   1.98970
   A55        2.20537  -0.00075  -0.00465  -0.00621  -0.01664   2.18874
    D1        3.13495  -0.00081   0.00598  -0.05046  -0.04437   3.09058
    D2        0.00787  -0.00047   0.00706  -0.03615  -0.02917  -0.02130
    D3        0.10895  -0.00064   0.00161  -0.01206  -0.00997   0.09898
    D4       -3.01812  -0.00030   0.00269   0.00225   0.00523  -3.01289
    D5        2.54699  -0.00072   0.05235  -0.00451   0.04813   2.59512
    D6       -0.41682   0.00027   0.00465   0.00729   0.01100  -0.40582
    D7       -0.46556  -0.00068   0.04843   0.03721   0.08626  -0.37930
    D8        2.85381   0.00030   0.00074   0.04901   0.04913   2.90294
    D9        0.08066   0.00015  -0.01293   0.00996  -0.00276   0.07791
   D10       -3.11091   0.00032  -0.00720   0.01273   0.00516  -3.10575
   D11       -3.07483  -0.00018  -0.01398  -0.00373  -0.01730  -3.09213
   D12        0.01679  -0.00001  -0.00824  -0.00096  -0.00939   0.00740
   D13        3.06569   0.00015   0.01068   0.00502   0.01462   3.08031
   D14        0.10745   0.00024   0.01909  -0.00318   0.01528   0.12273
   D15       -0.02370  -0.00003   0.00481   0.00214   0.00646  -0.01723
   D16       -2.98193   0.00006   0.01322  -0.00606   0.00711  -2.97482
   D17        2.64426  -0.00013  -0.08801  -0.01478  -0.10519   2.53907
   D18       -0.41803   0.00007  -0.01883   0.00090  -0.01811  -0.43615
   D19       -0.29427  -0.00025  -0.07786  -0.02482  -0.10448  -0.39875
   D20        2.92663  -0.00004  -0.00868  -0.00914  -0.01741   2.90921
   D21        0.89954   0.00013   0.01125   0.02429   0.03495   0.93449
   D22       -1.18726   0.00009   0.00971   0.02453   0.03366  -1.15360
   D23        2.99070   0.00037   0.01409   0.02778   0.04128   3.03197
   D24       -2.25641   0.00055  -0.08295   0.04874  -0.03361  -2.29003
   D25        1.93998   0.00052  -0.08449   0.04899  -0.03490   1.90507
   D26       -0.16525   0.00079  -0.08011   0.05223  -0.02729  -0.19254
   D27        2.95881   0.00091  -0.17650  -0.01026  -0.18549   2.77333
   D28       -2.52172  -0.00072  -0.19834  -0.02859  -0.22577  -2.74749
   D29        1.66503  -0.00115  -0.22002  -0.03825  -0.25699   1.40805
   D30       -0.43996   0.00003  -0.21551  -0.02866  -0.23853  -0.67849
   D31       -0.16885   0.00051  -0.08598  -0.03397  -0.11813  -0.28698
   D32        0.63380  -0.00112  -0.10783  -0.05230  -0.15841   0.47538
   D33       -1.46263  -0.00155  -0.12951  -0.06196  -0.18963  -1.65226
   D34        2.71556  -0.00038  -0.12499  -0.05237  -0.17118   2.54439
   D35        0.21440   0.00010   0.09010   0.00809   0.10174   0.31614
   D36       -3.12693  -0.00074   0.13970  -0.00485   0.14114  -2.98579
   D37       -2.94280   0.00054  -0.01175   0.03460   0.02635  -2.91645
   D38       -0.00094  -0.00030   0.03785   0.02166   0.06575   0.06481
   D39       -1.00377   0.00022   0.07983  -0.00379   0.07646  -0.92731
   D40       -3.07482  -0.00011   0.07920  -0.00909   0.07121  -3.00361
   D41        1.06998   0.00051   0.07643  -0.00299   0.07606   1.14604
   D42        2.27768   0.00008   0.11914  -0.00605   0.11351   2.39120
   D43        0.20663  -0.00025   0.11851  -0.01134   0.10827   0.31490
   D44       -1.93175   0.00037   0.11573  -0.00524   0.11311  -1.81864
   D45        2.89537   0.00048   0.06231   0.04326   0.10449   2.99986
   D46        0.74976   0.00118   0.06517   0.04462   0.11022   0.85998
   D47       -1.30547   0.00038   0.06789   0.04282   0.10957  -1.19590
   D48       -0.38284   0.00045   0.02454   0.04469   0.06929  -0.31355
   D49       -2.52845   0.00116   0.02740   0.04605   0.07502  -2.45344
   D50        1.69950   0.00035   0.03011   0.04426   0.07437   1.77387
   D51        0.32635  -0.00045  -0.04371  -0.03277  -0.07564   0.25070
   D52       -2.90574  -0.00068  -0.12261  -0.05040  -0.17185  -3.07758
   D53       -2.65961  -0.00064  -0.00031  -0.03443  -0.03561  -2.69522
   D54        0.39149  -0.00087  -0.07921  -0.05205  -0.13182   0.25967
   D55       -0.32230  -0.00002  -0.00675   0.01528   0.01807  -0.30423
   D56       -0.52205   0.00030   0.00476   0.02062   0.03165  -0.49040
   D57        1.76999   0.00064  -0.00502   0.02698   0.02706   1.79705
   D58        1.57023   0.00096   0.00649   0.03233   0.04064   1.61088
   D59       -2.45501   0.00022  -0.01022   0.02240   0.01618  -2.43883
   D60       -2.65476   0.00054   0.00128   0.02774   0.02977  -2.62500
   D61        0.10389  -0.00076   0.11501   0.01193   0.12673   0.23062
   D62        1.99012  -0.00061   0.16239   0.01964   0.17952   2.16964
   D63       -2.65113   0.00040   0.19597   0.04472   0.25261  -2.39851
   D64        1.60691   0.00006   0.05070   0.00835   0.05382   1.66073
   D65       -0.54202   0.00003   0.06232   0.00258   0.06253  -0.47949
   D66       -2.57326   0.00024   0.05320   0.00618   0.05701  -2.51625
   D67       -1.06553   0.00104   0.05906   0.01553   0.07202  -0.99350
   D68        1.50486   0.00057  -0.03626   0.00138  -0.03292   1.47194
   D69       -0.24854   0.00050   0.01582   0.01216   0.03125  -0.21729
   D70       -0.60748  -0.00099  -0.03806  -0.01309  -0.05094  -0.65842
   D71       -2.65948   0.00037  -0.04575  -0.00211  -0.04477  -2.70426
   D72        0.56520  -0.00041   0.00690  -0.00337   0.00459   0.56979
   D73       -2.49127  -0.00033   0.08118   0.01266   0.09667  -2.39460
   D74       -2.39235   0.00044  -0.04166   0.00918  -0.03279  -2.42515
   D75        0.83437   0.00051   0.03263   0.02521   0.05928   0.89365
         Item               Value     Threshold  Converged?
 Maximum Force            0.009541     0.000450     NO 
 RMS     Force            0.001144     0.000300     NO 
 Maximum Displacement     0.545828     0.001800     NO 
 RMS     Displacement     0.120545     0.001200     NO 
 Predicted change in Energy=-2.060943D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.033799   -0.456925    0.406812
      2          6           0        0.073537    0.038320    1.667479
      3          6           0        1.258560    0.073931    2.544567
      4          6           0        2.509758   -0.306882    2.190135
      5          1           0       -0.945873   -0.443891   -0.073567
      6          1           0       -0.838615    0.431852    2.119493
      7          1           0        1.077090    0.482529    3.540445
      8          1           0        3.289973   -0.163165    2.939039
      9          7           0        1.244244   -2.228471   -1.067760
     10          7           0        3.987968   -0.362465    0.060632
     11          6           0        5.209287   -0.005758    0.770265
     12          1           0        6.055205   -0.539281    0.308535
     13          1           0        5.146614   -0.301114    1.816781
     14          6           0        4.121253   -0.146382   -1.370469
     15          1           0        3.258289   -0.549283   -1.899804
     16          1           0        5.046873   -0.601839   -1.742351
     17          6           0        0.074278   -2.524272   -1.891270
     18          1           0       -0.185522   -3.589126   -1.839292
     19          1           0        0.258337   -2.281181   -2.947636
     20          1           0        5.435665    1.070015    0.717993
     21          1           0        4.188104    0.928463   -1.605178
     22          1           0       -0.786083   -1.946474   -1.555133
     23          6           0        2.391244   -3.088961   -1.385167
     24          1           0        3.065520   -3.122779   -0.529377
     25          1           0        2.950666   -2.757402   -2.270335
     26          1           0        2.036778   -4.105863   -1.586603
     27          5           0        1.319123   -1.172763   -0.142710
     28          5           0        2.739692   -0.665280    0.679032
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.355038   0.000000
     3  C    2.520286   1.474731   0.000000
     4  C    3.055016   2.515454   1.355042   0.000000
     5  H    1.091189   2.074359   3.461545   4.133341   0.000000
     6  H    2.117618   1.091423   2.169548   3.429624   2.363883
     7  H    3.433757   2.170816   1.091630   2.121095   4.244022
     8  H    4.135352   3.464524   2.082898   1.090984   5.205478
     9  N    2.603443   3.740378   4.283709   3.988472   2.994956
    10  N    3.970417   4.250336   3.716186   2.592870   4.936338
    11  C    5.207813   5.213719   4.331598   3.064990   6.228163
    12  H    6.022771   6.161226   5.327633   4.020525   7.012147
    13  H    5.305955   5.086611   3.973323   2.663162   6.380611
    14  C    4.467935   5.064312   4.855003   3.911595   5.238916
    15  H    3.965645   4.818032   4.913221   4.164932   4.584891
    16  H    5.456264   6.063895   5.760698   4.689179   6.222765
    17  C    3.091398   4.385382   5.275399   5.244640   2.944951
    18  H    3.860539   5.052021   5.892502   5.854395   3.686247
    19  H    3.825003   5.168512   6.058984   5.946717   3.617462
    20  H    5.622147   5.542413   4.666558   3.553024   6.606248
    21  H    4.819300   5.332194   5.151003   4.329817   5.530543
    22  H    2.596188   3.881183   5.007009   5.251463   2.116205
    23  C    3.961861   4.946746   5.170074   4.531754   4.455675
    24  H    4.144220   4.875519   4.788861   3.953971   4.845150
    25  H    4.579019   5.621415   5.836347   5.108349   5.035985
    26  H    4.615233   5.622954   5.928142   5.377705   4.959388
    27  B    1.570495   2.508982   2.963000   2.758537   2.380387
    28  B    2.727521   2.929243   2.494074   1.569952   3.768131
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.385707   0.000000
     8  H    4.250993   2.382323   0.000000
     9  N    4.644804   5.349113   4.950246   0.000000
    10  N    5.307141   4.614794   2.968525   3.504750   0.000000
    11  C    6.212007   4.998737   2.900366   4.903096   1.456859
    12  H    7.193568   6.022538   3.835038   5.281373   2.089543
    13  H    6.037535   4.488444   2.173846   5.221472   2.104824
    14  C    6.092166   5.812016   4.388983   3.564255   1.453447
    15  H    5.822542   5.951351   4.854327   2.751063   2.100153
    16  H    7.114866   6.696489   5.019417   4.190584   2.104597
    17  C    5.065399   6.288880   6.264775   1.460989   4.878556
    18  H    5.680385   6.863973   6.829987   2.119168   5.607056
    19  H    5.851465   7.099552   6.951960   2.123376   5.161521
    20  H    6.460499   5.225759   3.325323   5.624672   2.140081
    21  H    6.275961   6.029486   4.759012   4.349870   2.116949
    22  H    4.377450   5.944441   6.323923   2.106960   5.283119
    23  C    5.925433   6.224483   5.297806   1.468604   3.474715
    24  H    5.907130   5.789261   4.565041   2.099212   2.969571
    25  H    6.618201   6.911772   5.829474   2.153563   3.499303
    26  H    6.526400   6.947011   6.131623   2.102833   4.531397
    27  B    3.513998   4.045269   3.794827   1.405647   2.796546
    28  B    4.010350   3.502770   2.379613   2.780506   1.425591
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.101552   0.000000
    13  H    1.089202   1.776814   0.000000
    14  C    2.405480   2.591061   3.351697   0.000000
    15  H    3.351281   3.563651   4.176167   1.089602   0.000000
    16  H    2.587456   2.286216   3.573207   1.096590   1.796271
    17  C    6.308328   6.674641   6.664883   4.722669   3.746809
    18  H    6.982426   7.270584   7.253245   5.533588   4.593924
    19  H    6.596380   6.873176   7.107431   4.686890   3.618995
    20  H    1.100576   1.772376   1.780697   2.751177   3.770405
    21  H    2.749239   3.050023   3.760373   1.102202   1.770620
    22  H    6.717016   7.228878   7.019537   5.230332   4.292770
    23  C    4.700360   4.774317   5.061287   3.413490   2.732504
    24  H    4.000077   4.039155   4.218672   3.268172   2.922004
    25  H    4.681683   4.605301   5.249767   2.999576   2.260024
    26  H    5.694778   5.697352   5.977476   4.479870   3.773518
    27  B    4.162788   4.799521   4.387375   3.226885   2.690069
    28  B    2.557771   3.338528   2.687073   2.525554   2.633020
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.333351   0.000000
    18  H    6.025881   1.097320   0.000000
    19  H    5.215647   1.099490   1.770920   0.000000
    20  H    2.999924   6.962157   7.735958   7.174404   0.000000
    21  H    1.760149   5.378363   6.292219   5.248530   2.640751
    22  H    5.988862   1.089522   1.771927   1.772542   7.278492
    23  C    3.655916   2.437898   2.663854   2.764617   5.566764
    24  H    3.428149   3.340733   3.535906   3.799545   4.975242
    25  H    3.052753   2.910610   3.273109   2.816764   5.454763
    26  H    4.622025   2.538830   2.295536   2.888724   6.607065
    27  B    4.096453   2.536470   3.313783   3.197103   4.766213
    28  B    3.345176   4.143276   4.842283   4.681984   3.206406
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.745459   0.000000
    23  C    4.406450   3.380765   0.000000
    24  H    4.339367   4.155805   1.090032   0.000000
    25  H    3.944526   3.890040   1.098365   1.782590   0.000000
    26  H    5.474759   3.554222   1.095588   1.772708   1.766643
    27  B    3.845129   2.650558   2.522887   2.646125   3.114450
    28  B    3.139352   4.366238   3.202587   2.757846   3.622188
                   26         27         28
    26  H    0.000000
    27  B    3.347078   0.000000
    28  B    4.179091   1.717794   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.308686    1.656151    0.629974
      2          6           0        0.517854    2.719400    0.346753
      3          6           0       -0.796947    2.664956   -0.318954
      4          6           0       -1.452122    1.532676   -0.672261
      5          1           0        2.272672    1.893648    1.082766
      6          1           0        0.860609    3.725520    0.594639
      7          1           0       -1.263039    3.637351   -0.488848
      8          1           0       -2.445262    1.662867   -1.104661
      9          7           0        1.794570   -0.745251   -0.250422
     10          7           0       -1.682133   -0.912441    0.159285
     11          6           0       -3.101081   -0.999493   -0.159218
     12          1           0       -3.323971   -2.021561   -0.504348
     13          1           0       -3.360118   -0.303485   -0.955982
     14          6           0       -1.279373   -1.957223    1.085959
     15          1           0       -0.196062   -1.967993    1.202381
     16          1           0       -1.638307   -2.934450    0.741426
     17          6           0        3.193722   -0.750484    0.170094
     18          1           0        3.861269   -0.925309   -0.683093
     19          1           0        3.385806   -1.543789    0.906742
     20          1           0       -3.747338   -0.801259    0.709300
     21          1           0       -1.723154   -1.797103    2.082086
     22          1           0        3.460853    0.204150    0.622171
     23          6           0        1.424296   -1.954016   -0.997806
     24          1           0        0.549883   -1.744380   -1.613942
     25          1           0        1.209793   -2.815455   -0.351032
     26          1           0        2.251286   -2.240234   -1.656958
     27          5           0        0.862365    0.246356    0.101080
     28          5           0       -0.828802    0.174346   -0.191468
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0126343      0.8421568      0.5157313
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       661.4916767076 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989123.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.745457620     A.U. after   14 cycles
             Convg  =    0.4027D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000349368   -0.001149199    0.000787512
      2        6          -0.000250268    0.000620283    0.000590707
      3        6          -0.000224786    0.000413670    0.000533464
      4        6          -0.001666176   -0.000284514   -0.001540420
      5        1           0.000304907   -0.000046409   -0.000957837
      6        1           0.000093026   -0.000072681   -0.000043720
      7        1           0.000095652   -0.000489150   -0.000073812
      8        1           0.000164922   -0.000485024   -0.000287497
      9        7           0.002305632   -0.003683786   -0.010409049
     10        7          -0.006228224    0.000356411    0.003063515
     11        6           0.001641123   -0.001395881   -0.000970144
     12        1          -0.000114027    0.001385753    0.002546697
     13        1           0.000236771    0.000767333    0.000263391
     14        6           0.001227422    0.001333432   -0.000750297
     15        1           0.000857902   -0.000218464   -0.000262688
     16        1          -0.000409172   -0.002746578   -0.002826614
     17        6          -0.000054027   -0.000677849    0.001934254
     18        1          -0.000368754   -0.000448510    0.000148279
     19        1           0.000559115   -0.000418656   -0.000041696
     20        1          -0.001078451   -0.000195207   -0.000222843
     21        1          -0.000127684   -0.000608579    0.000912842
     22        1           0.000404553   -0.000069499   -0.000309608
     23        6          -0.005630540    0.000817943    0.002326763
     24        1           0.002044754    0.000652844   -0.001726423
     25        1          -0.000794523    0.000653819   -0.000786556
     26        1           0.000651500   -0.001126289    0.000614560
     27        5           0.000895202    0.006538976    0.007137542
     28        5           0.005813519    0.000575812    0.000349678
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010409049 RMS     0.002199951

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.007866855 RMS     0.001093538
 Search for a local minimum.
 Step number  21 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   20   21
 DE= -2.20D-03 DEPred=-2.06D-03 R= 1.07D+00
 SS=  1.41D+00  RLast= 1.16D+00 DXNew= 5.0454D+00 3.4698D+00
 Trust test= 1.07D+00 RLast= 1.16D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1
 ITU=  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00116   0.00445   0.00798   0.00855   0.01062
     Eigenvalues ---    0.01121   0.01387   0.01629   0.01661   0.01794
     Eigenvalues ---    0.01865   0.01935   0.01982   0.02072   0.02689
     Eigenvalues ---    0.02798   0.03815   0.04408   0.04457   0.05260
     Eigenvalues ---    0.05755   0.06581   0.06875   0.07253   0.07306
     Eigenvalues ---    0.08622   0.09263   0.09789   0.10208   0.10758
     Eigenvalues ---    0.11449   0.11629   0.12876   0.13616   0.14246
     Eigenvalues ---    0.15636   0.15690   0.15997   0.16009   0.16034
     Eigenvalues ---    0.16188   0.16301   0.17511   0.18277   0.19334
     Eigenvalues ---    0.20467   0.21936   0.22169   0.23975   0.25080
     Eigenvalues ---    0.25238   0.26393   0.27836   0.30699   0.31840
     Eigenvalues ---    0.31890   0.31922   0.32019   0.32337   0.32875
     Eigenvalues ---    0.33615   0.34973   0.35013   0.35291   0.35527
     Eigenvalues ---    0.35667   0.36221   0.36381   0.37228   0.37262
     Eigenvalues ---    0.37291   0.37754   0.39073   0.40400   0.42405
     Eigenvalues ---    0.45393   0.53270   0.65023
 RFO step:  Lambda=-1.51117812D-03 EMin= 1.15601285D-03
 Quartic linear search produced a step of  0.37480.
 Iteration  1 RMS(Cart)=  0.06008021 RMS(Int)=  0.00537599
 Iteration  2 RMS(Cart)=  0.00478505 RMS(Int)=  0.00109498
 Iteration  3 RMS(Cart)=  0.00001074 RMS(Int)=  0.00109493
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00109493
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56065   0.00040  -0.00009   0.00003   0.00002   2.56067
    R2        2.06205   0.00014   0.00020   0.00041   0.00061   2.06265
    R3        2.96781  -0.00019   0.00058  -0.00149  -0.00103   2.96678
    R4        2.78684  -0.00015   0.00145   0.00001   0.00163   2.78847
    R5        2.06249  -0.00012  -0.00002  -0.00042  -0.00044   2.06205
    R6        2.56066   0.00034  -0.00122   0.00042  -0.00068   2.55998
    R7        2.06288  -0.00027   0.00030  -0.00052  -0.00022   2.06267
    R8        2.06166  -0.00014   0.00021  -0.00011   0.00010   2.06176
    R9        2.96678  -0.00097   0.00348  -0.00031   0.00309   2.96987
   R10        2.76087  -0.00108   0.00068  -0.00202  -0.00133   2.75953
   R11        2.77526  -0.00324  -0.00465  -0.01166  -0.01635   2.75891
   R12        2.65629   0.00787   0.00228   0.01342   0.01640   2.67269
   R13        2.75306  -0.00022  -0.00028  -0.00339  -0.00206   2.75101
   R14        2.74662   0.00287   0.00085   0.00576   0.00578   2.75240
   R15        2.69398  -0.00438   0.00242  -0.00654  -0.00301   2.69096
   R16        2.08163  -0.00172  -0.00034  -0.00633  -0.00571   2.07592
   R17        2.05829   0.00002   0.00034   0.00046   0.00080   2.05909
   R18        2.07979  -0.00040   0.00067  -0.00081  -0.00014   2.07965
   R19        9.02215   0.00215   0.19428   0.07975   0.26989   9.29204
   R20        7.63290  -0.00063   0.17898   0.04560   0.22665   7.85955
   R21        2.05905  -0.00047   0.00054  -0.00132  -0.00078   2.05827
   R22        2.07225   0.00172  -0.00120   0.00484   0.00302   2.07527
   R23        2.08286  -0.00079   0.00187  -0.00109   0.00079   2.08365
   R24        5.76887  -0.00079   0.09782   0.02128   0.12017   5.88903
   R25        2.07364   0.00053   0.00032   0.00157   0.00189   2.07552
   R26        2.07774   0.00004  -0.00005  -0.00038  -0.00043   2.07731
   R27        2.05890  -0.00045   0.00066  -0.00060   0.00005   2.05895
   R28        2.05986  -0.00025   0.00010  -0.00360  -0.00205   2.05781
   R29        2.07561   0.00000   0.00290  -0.00196   0.00213   2.07774
   R30        2.07036   0.00072   0.00305   0.00350   0.00655   2.07691
   R31        3.24616  -0.00100   0.00017  -0.00291  -0.00194   3.24422
    A1        2.01699   0.00087  -0.00145   0.00820   0.00669   2.02368
    A2        2.05796   0.00000   0.00176   0.00259   0.00409   2.06205
    A3        2.19714  -0.00086  -0.00199  -0.00579  -0.00790   2.18924
    A4        2.19656  -0.00089   0.00210  -0.00441  -0.00217   2.19439
    A5        2.08585   0.00044  -0.00099   0.00243   0.00135   2.08719
    A6        2.00044   0.00044  -0.00121   0.00193   0.00062   2.00106
    A7        2.18906  -0.00023  -0.00078  -0.00148  -0.00214   2.18692
    A8        2.00208   0.00027  -0.00036   0.00162   0.00113   2.00321
    A9        2.09129  -0.00003   0.00126   0.00035   0.00148   2.09277
   A10        2.03060  -0.00019   0.00238   0.00100   0.00334   2.03394
   A11        2.03885   0.00136  -0.00403   0.00751   0.00327   2.04212
   A12        2.19697  -0.00110   0.00157  -0.00508  -0.00346   2.19351
   A13        1.96599  -0.00129  -0.00263  -0.00348  -0.00597   1.96002
   A14        2.17204   0.00116  -0.00231   0.00242  -0.00001   2.17203
   A15        2.14205   0.00020   0.00380   0.00440   0.00722   2.14926
   A16        1.94586   0.00030   0.00106  -0.00502  -0.00165   1.94421
   A17        2.18311  -0.00154   0.00011  -0.00545  -0.00479   2.17832
   A18        2.14004   0.00127  -0.00314   0.01155   0.00532   2.14536
   A19        1.89760   0.00082   0.00512   0.00597   0.01296   1.91056
   A20        1.93197  -0.00015   0.00104   0.00514   0.00440   1.93637
   A21        1.96994  -0.00077  -0.00063  -0.01040  -0.01028   1.95966
   A22        1.89187   0.00008  -0.00145   0.00042  -0.00141   1.89046
   A23        1.87083   0.00016  -0.00254   0.00372   0.00035   1.87119
   A24        1.89919  -0.00010  -0.00164  -0.00450  -0.00594   1.89325
   A25        1.38780  -0.00032  -0.03293  -0.00900  -0.04314   1.34466
   A26        1.39828   0.00057  -0.03611   0.00239  -0.03402   1.36426
   A27        1.92915  -0.00007  -0.00168  -0.00125  -0.00357   1.92558
   A28        1.92791   0.00258  -0.00191   0.01164   0.01030   1.93821
   A29        1.93929  -0.00130   0.00173  -0.00585  -0.00374   1.93555
   A30        1.92857  -0.00193   0.00026  -0.00980  -0.01007   1.91850
   A31        1.88092   0.00043   0.00150   0.00171   0.00324   1.88416
   A32        1.85628   0.00022   0.00029   0.00330   0.00378   1.86006
   A33        1.34110   0.00076   0.01631   0.01488   0.03036   1.37146
   A34        1.93839   0.00021   0.00116   0.00220   0.00336   1.94175
   A35        1.94200  -0.00062  -0.00194  -0.00525  -0.00720   1.93480
   A36        1.92954   0.00017  -0.00011   0.00263   0.00251   1.93205
   A37        1.87517   0.00002   0.00079  -0.00071   0.00009   1.87526
   A38        1.88921  -0.00007   0.00134   0.00018   0.00151   1.89071
   A39        1.88742   0.00030  -0.00118   0.00095  -0.00024   1.88718
   A40        1.78216  -0.00085  -0.03160  -0.01651  -0.05005   1.73211
   A41        1.90881   0.00218  -0.00157   0.01588   0.01379   1.92260
   A42        1.97697  -0.00088   0.00594  -0.01062  -0.00292   1.97405
   A43        1.90804   0.00070  -0.00266   0.00376   0.00225   1.91029
   A44        1.30136   0.00181   0.03416   0.03451   0.07074   1.37211
   A45        2.51359  -0.00037   0.02251  -0.00025   0.01860   2.53219
   A46        1.90394  -0.00131   0.00695  -0.00194   0.00347   1.90741
   A47        1.89198  -0.00044  -0.00184  -0.00594  -0.00605   1.88593
   A48        1.87214  -0.00031  -0.00708  -0.00151  -0.01143   1.86071
   A49        2.00810  -0.00027  -0.06021  -0.03102  -0.08853   1.91957
   A50        2.12822  -0.00095   0.00152  -0.00677  -0.00537   2.12285
   A51        1.95495   0.00117  -0.00467   0.00543   0.00076   1.95571
   A52        2.19044  -0.00028   0.00523  -0.00051   0.00469   2.19513
   A53        2.09125   0.00220  -0.00244   0.00722   0.00520   2.09646
   A54        1.98970  -0.00134   0.00478  -0.00706  -0.00230   1.98740
   A55        2.18874  -0.00085  -0.00624   0.00013  -0.00842   2.18031
    D1        3.09058  -0.00025  -0.01663   0.02944   0.01302   3.10359
    D2       -0.02130   0.00003  -0.01093   0.03148   0.02065  -0.00065
    D3        0.09898  -0.00025  -0.00374  -0.00359  -0.00713   0.09185
    D4       -3.01289   0.00002   0.00196  -0.00155   0.00050  -3.01239
    D5        2.59512  -0.00048   0.01804  -0.00958   0.00870   2.60382
    D6       -0.40582  -0.00010   0.00412   0.00383   0.00761  -0.39821
    D7       -0.37930  -0.00066   0.03233  -0.04783  -0.01508  -0.39438
    D8        2.90294  -0.00027   0.01841  -0.03442  -0.01616   2.88678
    D9        0.07791   0.00010  -0.00103   0.00039  -0.00053   0.07738
   D10       -3.10575   0.00040   0.00193   0.01399   0.01580  -3.08995
   D11       -3.09213  -0.00016  -0.00649  -0.00155  -0.00782  -3.09995
   D12        0.00740   0.00013  -0.00352   0.01204   0.00851   0.01591
   D13        3.08031   0.00032   0.00548   0.01861   0.02375   3.10406
   D14        0.12273   0.00008   0.00573   0.00059   0.00608   0.12881
   D15       -0.01723   0.00001   0.00242   0.00435   0.00665  -0.01058
   D16       -2.97482  -0.00023   0.00267  -0.01367  -0.01102  -2.98583
   D17        2.53907   0.00020  -0.03942   0.00506  -0.03524   2.50383
   D18       -0.43615   0.00020  -0.00679   0.00335  -0.00342  -0.43957
   D19       -0.39875  -0.00021  -0.03916  -0.01581  -0.05563  -0.45438
   D20        2.90921  -0.00020  -0.00653  -0.01752  -0.02381   2.88541
   D21        0.93449  -0.00025   0.01310   0.02775   0.04088   0.97537
   D22       -1.15360  -0.00001   0.01262   0.03066   0.04332  -1.11027
   D23        3.03197  -0.00009   0.01547   0.03118   0.04669   3.07866
   D24       -2.29003   0.00068  -0.01260   0.07230   0.05965  -2.23037
   D25        1.90507   0.00092  -0.01308   0.07521   0.06209   1.96717
   D26       -0.19254   0.00084  -0.01023   0.07572   0.06546  -0.12708
   D27        2.77333   0.00154  -0.06952   0.03426  -0.03433   2.73899
   D28       -2.74749  -0.00070  -0.08462   0.00610  -0.07875  -2.82624
   D29        1.40805   0.00000  -0.09632   0.00432  -0.09131   1.31674
   D30       -0.67849   0.00047  -0.08940   0.01049  -0.07654  -0.75503
   D31       -0.28698   0.00057  -0.04427  -0.00930  -0.05244  -0.33942
   D32        0.47538  -0.00166  -0.05937  -0.03746  -0.09685   0.37853
   D33       -1.65226  -0.00096  -0.07107  -0.03924  -0.10941  -1.76168
   D34        2.54439  -0.00049  -0.06416  -0.03307  -0.09465   2.44974
   D35        0.31614  -0.00053   0.03813  -0.01772   0.02160   0.33774
   D36       -2.98579  -0.00087   0.05290  -0.03263   0.02234  -2.96345
   D37       -2.91645   0.00043   0.00988   0.03079   0.04170  -2.87475
   D38        0.06481   0.00010   0.02464   0.01589   0.04244   0.10725
   D39       -0.92731   0.00048   0.02866  -0.01176   0.01692  -0.91039
   D40       -3.00361  -0.00004   0.02669  -0.01904   0.00782  -2.99579
   D41        1.14604   0.00075   0.02851  -0.00956   0.01958   1.16561
   D42        2.39120   0.00010   0.04254  -0.01967   0.02303   2.41423
   D43        0.31490  -0.00042   0.04058  -0.02694   0.01393   0.32883
   D44       -1.81864   0.00037   0.04239  -0.01747   0.02568  -1.79296
   D45        2.99986   0.00023   0.03916   0.03578   0.07489   3.07476
   D46        0.85998   0.00097   0.04131   0.04111   0.08309   0.94307
   D47       -1.19590  -0.00012   0.04107   0.03330   0.07420  -1.12170
   D48       -0.31355   0.00027   0.02597   0.04151   0.06775  -0.24581
   D49       -2.45344   0.00100   0.02812   0.04684   0.07595  -2.37749
   D50        1.77387  -0.00008   0.02787   0.03903   0.06705   1.84092
   D51        0.25070  -0.00039  -0.02835  -0.03206  -0.06033   0.19038
   D52       -3.07758  -0.00039  -0.06441  -0.03076  -0.09504   3.11056
   D53       -2.69522  -0.00067  -0.01335  -0.03897  -0.05272  -2.74795
   D54        0.25967  -0.00068  -0.04941  -0.03766  -0.08743   0.17224
   D55       -0.30423   0.00012   0.00677   0.01788   0.02743  -0.27680
   D56       -0.49040   0.00054   0.01186   0.02426   0.03751  -0.45289
   D57        1.79705   0.00046   0.01014   0.02782   0.03959   1.83664
   D58        1.61088   0.00089   0.01523   0.03420   0.04967   1.66054
   D59       -2.43883   0.00048   0.00607   0.02473   0.03208  -2.40675
   D60       -2.62500   0.00090   0.01116   0.03111   0.04215  -2.58284
   D61        0.23062  -0.00078   0.04750  -0.02115   0.02675   0.25737
   D62        2.16964  -0.00129   0.06728  -0.02446   0.04054   2.21018
   D63       -2.39851   0.00066   0.09468   0.01963   0.11915  -2.27936
   D64        1.66073   0.00003   0.02017   0.00949   0.02839   1.68913
   D65       -0.47949  -0.00032   0.02344   0.00981   0.03282  -0.44667
   D66       -2.51625   0.00004   0.02137   0.01098   0.03206  -2.48419
   D67       -0.99350   0.00058   0.02699  -0.02155   0.00380  -0.98971
   D68        1.47194   0.00092  -0.01234   0.02372   0.01109   1.48303
   D69       -0.21729   0.00094   0.01171   0.02586   0.03716  -0.18013
   D70       -0.65842  -0.00033  -0.01909   0.01196  -0.00718  -0.66560
   D71       -2.70426   0.00104  -0.01678   0.02084   0.00438  -2.69988
   D72        0.56979  -0.00024   0.00172  -0.00630  -0.00421   0.56557
   D73       -2.39460  -0.00057   0.03623  -0.00884   0.02783  -2.36677
   D74       -2.42515   0.00022  -0.01229   0.00826  -0.00436  -2.42950
   D75        0.89365  -0.00011   0.02222   0.00572   0.02768   0.92134
         Item               Value     Threshold  Converged?
 Maximum Force            0.007867     0.000450     NO 
 RMS     Force            0.001094     0.000300     NO 
 Maximum Displacement     0.264188     0.001800     NO 
 RMS     Displacement     0.061946     0.001200     NO 
 Predicted change in Energy=-1.140604D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.053762   -0.462074    0.421305
      2          6           0        0.092221    0.025031    1.685189
      3          6           0        1.276071    0.043643    2.565829
      4          6           0        2.523100   -0.347596    2.209435
      5          1           0       -0.918376   -0.428976   -0.073919
      6          1           0       -0.819128    0.417254    2.139395
      7          1           0        1.093670    0.432612    3.569243
      8          1           0        3.302478   -0.239698    2.965273
      9          7           0        1.247517   -2.224903   -1.082489
     10          7           0        3.992920   -0.359910    0.068630
     11          6           0        5.186458    0.087439    0.771918
     12          1           0        6.070768   -0.399479    0.338704
     13          1           0        5.135999   -0.172148    1.828965
     14          6           0        4.132080   -0.195613   -1.371873
     15          1           0        3.258995   -0.597088   -1.884583
     16          1           0        5.041640   -0.689381   -1.739174
     17          6           0        0.083547   -2.480029   -1.926591
     18          1           0       -0.243137   -3.525752   -1.848832
     19          1           0        0.316047   -2.285114   -2.983157
     20          1           0        5.338414    1.174050    0.686524
     21          1           0        4.222989    0.870234   -1.639220
     22          1           0       -0.748893   -1.838689   -1.638759
     23          6           0        2.357430   -3.124600   -1.382649
     24          1           0        3.067180   -3.133438   -0.556827
     25          1           0        2.884581   -2.864420   -2.311788
     26          1           0        1.974937   -4.146536   -1.514037
     27          5           0        1.335213   -1.177729   -0.135890
     28          5           0        2.757287   -0.691534    0.693932
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.355047   0.000000
     3  C    2.519677   1.475593   0.000000
     4  C    3.050925   2.514530   1.354683   0.000000
     5  H    1.091510   2.078915   3.465146   4.130869   0.000000
     6  H    2.118251   1.091192   2.170551   3.429343   2.371647
     7  H    3.433859   2.172254   1.091516   2.121573   4.250093
     8  H    4.132236   3.466186   2.084745   1.091037   5.204624
     9  N    2.606533   3.749260   4.296201   3.998519   2.988922
    10  N    3.956234   4.239917   3.712160   2.596839   4.913850
    11  C    5.173921   5.175829   4.302459   3.057644   6.184749
    12  H    6.017899   6.142985   5.305240   4.011020   7.001376
    13  H    5.281543   5.049678   3.935553   2.646277   6.351565
    14  C    4.463090   5.070974   4.870270   3.929082   5.219794
    15  H    3.950807   4.812356   4.914132   4.167106   4.556007
    16  H    5.440429   6.060808   5.766271   4.695889   6.193761
    17  C    3.096070   4.395493   5.288939   5.254084   2.939909
    18  H    3.824630   5.020938   5.876887   5.849980   3.632669
    19  H    3.870740   5.213475   6.093932   5.965574   3.665067
    20  H    5.538483   5.462611   4.616518   3.544102   6.503490
    21  H    4.837692   5.369293   5.200963   4.380055   5.529173
    22  H    2.604455   3.902506   5.032118   5.266678   2.112993
    23  C    3.956031   4.946006   5.176638   4.543376   4.439602
    24  H    4.144106   4.883947   4.801343   3.963476   4.840658
    25  H    4.610271   5.667630   5.902143   5.187151   5.040032
    26  H    4.583854   5.584052   5.889934   5.347585   4.925997
    27  B    1.569951   2.511571   2.965558   2.756945   2.375528
    28  B    2.726908   2.932343   2.497696   1.571587   3.764177
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.388201   0.000000
     8  H    4.254562   2.386548   0.000000
     9  N    4.651080   5.359540   4.954622   0.000000
    10  N    5.296023   4.613896   2.980218   3.512907   0.000000
    11  C    6.168130   4.969414   2.909846   4.929605   1.455770
    12  H    7.168000   5.991683   3.819401   5.349366   2.095700
    13  H    5.992270   4.442378   2.158137   5.273581   2.107288
    14  C    6.100744   5.834486   4.415995   3.538710   1.456505
    15  H    5.818280   5.957612   4.863201   2.709093   2.099986
    16  H    7.114530   6.710039   5.035744   4.145411   2.115779
    17  C    5.073590   6.301430   6.269843   1.460282   4.874322
    18  H    5.637819   6.841874   6.822399   2.121683   5.625246
    19  H    5.901860   7.136153   6.963211   2.117499   5.151622
    20  H    6.371727   5.184366   3.366959   5.605152   2.131943
    21  H    6.317125   6.091982   4.825002   4.329349   2.117295
    22  H    4.400983   5.973034   6.337782   2.108139   5.252310
    23  C    5.919463   6.226723   5.302848   1.459951   3.524847
    24  H    5.914424   5.799647   4.564459   2.100697   2.990092
    25  H    6.655815   6.975981   5.908568   2.144793   3.628688
    26  H    6.479393   6.898185   6.090152   2.099535   4.573360
    27  B    3.515974   4.047166   3.790415   1.414324   2.788201
    28  B    4.013667   3.506956   2.379154   2.790394   1.423997
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098530   0.000000
    13  H    1.089624   1.773796   0.000000
    14  C    2.405758   2.593481   3.354664   0.000000
    15  H    3.352713   3.590003   4.182602   1.089188   0.000000
    16  H    2.632490   2.336819   3.606668   1.098188   1.790945
    17  C    6.317717   6.731053   6.705057   4.681548   3.691979
    18  H    7.028796   7.377283   7.328571   5.519043   4.565444
    19  H    6.591699   6.907040   7.131135   4.639436   3.566124
    20  H    1.100503   1.770117   1.777187   2.751039   3.751200
    21  H    2.711941   2.989756   3.734763   1.102619   1.772716
    22  H    6.689523   7.244962   7.030962   5.157017   4.202996
    23  C    4.791946   4.917136   5.172222   3.424684   2.730031
    24  H    4.078107   4.159093   4.329117   3.229416   2.869286
    25  H    4.849882   4.822120   5.427988   3.092285   2.337410
    26  H    5.784980   5.852258   6.079781   4.503695   3.792715
    27  B    4.154137   4.822489   4.395205   3.211646   2.663834
    28  B    2.552205   3.345242   2.686323   2.530523   2.628569
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.274868   0.000000
    18  H    5.998824   1.098319   0.000000
    19  H    5.140534   1.099263   1.771599   0.000000
    20  H    3.073184   6.913342   7.724628   7.117341   0.000000
    21  H    1.764250   5.333089   6.270161   5.198710   2.597222
    22  H    5.904343   1.089551   1.773725   1.772230   7.179056
    23  C    3.641755   2.425261   2.672302   2.726464   5.625489
    24  H    3.357060   3.347426   3.575106   3.765031   5.025821
    25  H    3.116342   2.853406   3.230218   2.717296   5.596464
    26  H    4.626799   2.554369   2.327512   2.893980   6.668139
    27  B    4.067752   2.543475   3.307351   3.220548   4.715172
    28  B    3.337406   4.149066   4.847781   4.692562   3.184757
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.661968   0.000000
    23  C    4.416428   3.371706   0.000000
    24  H    4.305446   4.172453   1.088946   0.000000
    25  H    4.023845   3.835000   1.099491   1.784825   0.000000
    26  H    5.498854   3.572249   1.099053   1.770766   1.762861
    27  B    3.846220   2.653108   2.527774   2.646072   3.159114
    28  B    3.167176   4.364712   3.223644   2.761037   3.711064
                   26         27         28
    26  H    0.000000
    27  B    3.335018   0.000000
    28  B    4.174235   1.716766   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.210682    1.708059    0.637767
      2          6           0        0.372829    2.735446    0.357357
      3          6           0       -0.930404    2.622764   -0.325476
      4          6           0       -1.521128    1.462040   -0.698211
      5          1           0        2.153637    1.977870    1.116756
      6          1           0        0.665583    3.754834    0.613957
      7          1           0       -1.436336    3.573109   -0.505158
      8          1           0       -2.504929    1.543060   -1.162897
      9          7           0        1.833895   -0.664949   -0.242260
     10          7           0       -1.641938   -0.989414    0.149933
     11          6           0       -3.074019   -1.100036   -0.087079
     12          1           0       -3.311247   -2.117143   -0.427645
     13          1           0       -3.397152   -0.397730   -0.854953
     14          6           0       -1.164996   -2.050135    1.026749
     15          1           0       -0.083112   -1.991222    1.138054
     16          1           0       -1.448166   -3.038391    0.640511
     17          6           0        3.217277   -0.612877    0.222464
     18          1           0        3.922136   -0.679593   -0.617195
     19          1           0        3.433715   -1.449645    0.901695
     20          1           0       -3.663167   -0.916000    0.824042
     21          1           0       -1.615073   -1.963613    2.029602
     22          1           0        3.408979    0.316555    0.757745
     23          6           0        1.561100   -1.858678   -1.037278
     24          1           0        0.652888   -1.720635   -1.621998
     25          1           0        1.466506   -2.769764   -0.429122
     26          1           0        2.392469   -2.031590   -1.735021
     27          5           0        0.839370    0.281220    0.098321
     28          5           0       -0.841066    0.128969   -0.218290
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0146797      0.8383713      0.5151576
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       661.2127520481 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989116.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.746871419     A.U. after   12 cycles
             Convg  =    0.4160D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000088951    0.000828546   -0.000824565
      2        6           0.000276674    0.000435053    0.000423012
      3        6          -0.000593402   -0.000787487    0.000541886
      4        6          -0.000802705    0.000078804   -0.001934220
      5        1           0.000028053   -0.000702282    0.000107299
      6        1           0.000015791    0.000198689   -0.000178398
      7        1           0.000130060   -0.000407921   -0.000106932
      8        1          -0.000011938    0.000008739   -0.000173289
      9        7          -0.000247262    0.002209324   -0.005234059
     10        7          -0.005406055   -0.000508890    0.001707438
     11        6           0.001573474    0.000159982    0.000665887
     12        1           0.000605160    0.000259424    0.001135117
     13        1          -0.000103901    0.000522493   -0.000151156
     14        6           0.000717105    0.001113806   -0.000226965
     15        1           0.000584871   -0.000099045   -0.000287752
     16        1          -0.000510330   -0.001880503   -0.001043421
     17        6          -0.000297489   -0.000715889    0.001916960
     18        1          -0.000132032   -0.000146298    0.000111740
     19        1           0.000228104   -0.000478341   -0.000247469
     20        1          -0.000538944   -0.000232106   -0.000260112
     21        1          -0.000082030   -0.001090269    0.000829911
     22        1           0.000476393   -0.000169533   -0.000168216
     23        6          -0.003404047   -0.002874054   -0.000556196
     24        1           0.001938725    0.001595762   -0.000847511
     25        1          -0.000153904    0.001140491   -0.000354712
     26        1           0.000804712    0.000252941    0.001061514
     27        5           0.000778505   -0.000041272    0.004349697
     28        5           0.004037462    0.001329836   -0.000255490
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005406055 RMS     0.001382272

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003815759 RMS     0.000638263
 Search for a local minimum.
 Step number  22 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   21   22
 DE= -1.41D-03 DEPred=-1.14D-03 R= 1.24D+00
 SS=  1.41D+00  RLast= 5.78D-01 DXNew= 5.0454D+00 1.7341D+00
 Trust test= 1.24D+00 RLast= 5.78D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00132   0.00391   0.00734   0.00886   0.01055
     Eigenvalues ---    0.01121   0.01238   0.01435   0.01679   0.01791
     Eigenvalues ---    0.01853   0.01955   0.02000   0.02062   0.02708
     Eigenvalues ---    0.02759   0.03854   0.04366   0.04548   0.05516
     Eigenvalues ---    0.05814   0.06575   0.06886   0.07228   0.07342
     Eigenvalues ---    0.08618   0.09251   0.09609   0.09878   0.10968
     Eigenvalues ---    0.11015   0.11593   0.12319   0.13548   0.13872
     Eigenvalues ---    0.15544   0.15754   0.15997   0.16025   0.16027
     Eigenvalues ---    0.16201   0.16291   0.17599   0.18209   0.19329
     Eigenvalues ---    0.20246   0.21933   0.22180   0.23255   0.24886
     Eigenvalues ---    0.25083   0.26473   0.27807   0.30799   0.31807
     Eigenvalues ---    0.31868   0.31923   0.32035   0.32065   0.33036
     Eigenvalues ---    0.33562   0.35008   0.35016   0.35479   0.35530
     Eigenvalues ---    0.35785   0.36136   0.36549   0.37236   0.37256
     Eigenvalues ---    0.37354   0.37771   0.39075   0.40527   0.42403
     Eigenvalues ---    0.45612   0.54176   0.62791
 RFO step:  Lambda=-1.19924606D-03 EMin= 1.32006332D-03
 Quartic linear search produced a step of  1.12983.
 Iteration  1 RMS(Cart)=  0.08313073 RMS(Int)=  0.01497307
 Iteration  2 RMS(Cart)=  0.01296482 RMS(Int)=  0.00170334
 Iteration  3 RMS(Cart)=  0.00006817 RMS(Int)=  0.00170239
 Iteration  4 RMS(Cart)=  0.00000022 RMS(Int)=  0.00170239
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.56067  -0.00003   0.00002  -0.00165  -0.00151   2.55916
    R2        2.06265  -0.00010   0.00069  -0.00064   0.00005   2.06270
    R3        2.96678  -0.00014  -0.00116   0.00286   0.00170   2.96848
    R4        2.78847  -0.00058   0.00184  -0.00174   0.00023   2.78869
    R5        2.06205  -0.00002  -0.00050  -0.00002  -0.00052   2.06153
    R6        2.55998  -0.00001  -0.00077  -0.00108  -0.00181   2.55817
    R7        2.06267  -0.00026  -0.00024  -0.00048  -0.00073   2.06194
    R8        2.06176  -0.00013   0.00011   0.00035   0.00047   2.06223
    R9        2.96987  -0.00132   0.00349  -0.00367  -0.00025   2.96962
   R10        2.75953  -0.00089  -0.00151  -0.00190  -0.00341   2.75613
   R11        2.75891  -0.00011  -0.01848   0.00305  -0.01532   2.74359
   R12        2.67269   0.00198   0.01853   0.00185   0.02155   2.69423
   R13        2.75101   0.00111  -0.00232   0.00585   0.00702   2.75803
   R14        2.75240   0.00077   0.00653  -0.00018   0.00596   2.75835
   R15        2.69096  -0.00382  -0.00340  -0.00742  -0.01038   2.68058
   R16        2.07592  -0.00003  -0.00645   0.00018  -0.00597   2.06995
   R17        2.05909  -0.00027   0.00090  -0.00116  -0.00026   2.05883
   R18        2.07965  -0.00028  -0.00016  -0.00011  -0.00027   2.07938
   R19        9.29204   0.00177   0.30493   0.08231   0.37809   9.67013
   R20        7.85955  -0.00095   0.25608   0.03959   0.30094   8.16049
   R21        2.05827  -0.00030  -0.00088   0.00077  -0.00012   2.05815
   R22        2.07527   0.00061   0.00341   0.00229   0.00584   2.08111
   R23        2.08365  -0.00126   0.00089  -0.00317  -0.00227   2.08137
   R24        5.88903  -0.00064   0.13577   0.01764   0.15626   6.04530
   R25        2.07552   0.00019   0.00213   0.00044   0.00258   2.07810
   R26        2.07731   0.00020  -0.00049   0.00136   0.00088   2.07819
   R27        2.05895  -0.00051   0.00006  -0.00116  -0.00110   2.05786
   R28        2.05781   0.00019  -0.00232  -0.00341  -0.00200   2.05581
   R29        2.07774   0.00015   0.00240   0.00224   0.00579   2.08353
   R30        2.07691  -0.00064   0.00740  -0.00249   0.00491   2.08182
   R31        3.24422  -0.00055  -0.00219   0.00075  -0.00038   3.24384
    A1        2.02368   0.00025   0.00755  -0.00233   0.00486   2.02854
    A2        2.06205  -0.00005   0.00462  -0.00006   0.00445   2.06651
    A3        2.18924  -0.00025  -0.00893  -0.00526  -0.01460   2.17464
    A4        2.19439  -0.00057  -0.00245  -0.00279  -0.00505   2.18934
    A5        2.08719   0.00018   0.00152   0.00032   0.00167   2.08886
    A6        2.00106   0.00038   0.00070   0.00219   0.00273   2.00379
    A7        2.18692  -0.00016  -0.00241  -0.00074  -0.00309   2.18384
    A8        2.00321   0.00025   0.00128   0.00158   0.00275   2.00595
    A9        2.09277  -0.00009   0.00167  -0.00111   0.00046   2.09323
   A10        2.03394  -0.00040   0.00377  -0.00256   0.00096   2.03490
   A11        2.04212   0.00109   0.00370   0.00883   0.01215   2.05427
   A12        2.19351  -0.00063  -0.00391  -0.00335  -0.00754   2.18597
   A13        1.96002  -0.00068  -0.00675  -0.00142  -0.00870   1.95132
   A14        2.17203   0.00104  -0.00001   0.00458   0.00403   2.17606
   A15        2.14926  -0.00032   0.00815  -0.00060   0.00654   2.15580
   A16        1.94421  -0.00013  -0.00186  -0.00981  -0.00752   1.93670
   A17        2.17832  -0.00057  -0.00541  -0.00033  -0.00458   2.17374
   A18        2.14536   0.00074   0.00601   0.01064   0.01138   2.15674
   A19        1.91056   0.00038   0.01465   0.00242   0.01889   1.92945
   A20        1.93637  -0.00035   0.00497   0.00092   0.00425   1.94062
   A21        1.95966  -0.00026  -0.01162  -0.00454  -0.01572   1.94394
   A22        1.89046   0.00024  -0.00159   0.00403   0.00229   1.89275
   A23        1.87119   0.00003   0.00040  -0.00088  -0.00156   1.86963
   A24        1.89325  -0.00001  -0.00671  -0.00173  -0.00825   1.88500
   A25        1.34466  -0.00026  -0.04874  -0.00843  -0.05971   1.28495
   A26        1.36426   0.00021  -0.03843  -0.00051  -0.04160   1.32266
   A27        1.92558   0.00030  -0.00403   0.00685   0.00228   1.92787
   A28        1.93821   0.00120   0.01164  -0.00371   0.00845   1.94666
   A29        1.93555  -0.00089  -0.00423  -0.00392  -0.00785   1.92770
   A30        1.91850  -0.00115  -0.01138  -0.00230  -0.01518   1.90331
   A31        1.88416   0.00023   0.00366   0.00208   0.00578   1.88995
   A32        1.86006   0.00026   0.00427   0.00089   0.00640   1.86646
   A33        1.37146   0.00031   0.03430  -0.00628   0.02543   1.39689
   A34        1.94175  -0.00005   0.00379  -0.00150   0.00228   1.94403
   A35        1.93480  -0.00002  -0.00813   0.00217  -0.00596   1.92884
   A36        1.93205  -0.00004   0.00284  -0.00009   0.00274   1.93479
   A37        1.87526  -0.00013   0.00010  -0.00225  -0.00215   1.87311
   A38        1.89071   0.00004   0.00170   0.00029   0.00197   1.89268
   A39        1.88718   0.00020  -0.00027   0.00136   0.00110   1.88828
   A40        1.73211  -0.00040  -0.05655  -0.01109  -0.06835   1.66376
   A41        1.92260   0.00088   0.01558   0.00101   0.01521   1.93781
   A42        1.97405  -0.00016  -0.00330  -0.00246  -0.00469   1.96936
   A43        1.91029   0.00041   0.00254   0.00349   0.00546   1.91575
   A44        1.37211   0.00103   0.07993   0.02553   0.10617   1.47828
   A45        2.53219  -0.00066   0.02101  -0.01244  -0.00115   2.53104
   A46        1.90741  -0.00126   0.00392  -0.00740  -0.00542   1.90199
   A47        1.88593   0.00005  -0.00683  -0.00200  -0.00543   1.88050
   A48        1.86071   0.00006  -0.01291   0.00755  -0.00609   1.85462
   A49        1.91957  -0.00059  -0.10002  -0.03113  -0.12976   1.78981
   A50        2.12285  -0.00105  -0.00606  -0.00982  -0.01573   2.10713
   A51        1.95571   0.00063   0.00086   0.00278   0.00334   1.95904
   A52        2.19513   0.00044   0.00530   0.00848   0.01396   2.20909
   A53        2.09646   0.00103   0.00588  -0.00041   0.00699   2.10345
   A54        1.98740  -0.00101  -0.00260  -0.00517  -0.00747   1.97993
   A55        2.18031   0.00004  -0.00952   0.00656  -0.00575   2.17457
    D1        3.10359  -0.00050   0.01471  -0.06420  -0.04924   3.05435
    D2       -0.00065  -0.00031   0.02333  -0.05471  -0.03131  -0.03196
    D3        0.09185  -0.00001  -0.00806  -0.00362  -0.01149   0.08037
    D4       -3.01239   0.00018   0.00057   0.00587   0.00644  -3.00595
    D5        2.60382  -0.00020   0.00982   0.00609   0.01668   2.62050
    D6       -0.39821  -0.00041   0.00860  -0.00525   0.00346  -0.39475
    D7       -0.39438   0.00029  -0.01704   0.07270   0.05611  -0.33828
    D8        2.88678   0.00008  -0.01826   0.06136   0.04289   2.92966
    D9        0.07738   0.00037  -0.00060   0.02421   0.02351   0.10088
   D10       -3.08995   0.00030   0.01786   0.01188   0.02957  -3.06037
   D11       -3.09995   0.00019  -0.00883   0.01511   0.00634  -3.09362
   D12        0.01591   0.00011   0.00962   0.00277   0.01240   0.02831
   D13        3.10406  -0.00003   0.02683  -0.01359   0.01330   3.11736
   D14        0.12881  -0.00029   0.00687  -0.03091  -0.02433   0.10448
   D15       -0.01058   0.00004   0.00752  -0.00070   0.00692  -0.00366
   D16       -2.98583  -0.00022  -0.01245  -0.01803  -0.03071  -3.01654
   D17        2.50383   0.00048  -0.03982   0.02732  -0.01268   2.49115
   D18       -0.43957   0.00021  -0.00387   0.02151   0.01792  -0.42165
   D19       -0.45438   0.00015  -0.06285   0.00797  -0.05505  -0.50943
   D20        2.88541  -0.00013  -0.02690   0.00216  -0.02445   2.86096
   D21        0.97537  -0.00019   0.04619   0.01396   0.06052   1.03589
   D22       -1.11027   0.00002   0.04895   0.01634   0.06567  -1.04461
   D23        3.07866  -0.00019   0.05275   0.01327   0.06641  -3.13812
   D24       -2.23037   0.00058   0.06740   0.05770   0.12471  -2.10567
   D25        1.96717   0.00078   0.07015   0.06008   0.12986   2.09702
   D26       -0.12708   0.00058   0.07396   0.05701   0.13060   0.00351
   D27        2.73899   0.00149  -0.03879   0.04460   0.00645   2.74545
   D28       -2.82624  -0.00055  -0.08897   0.01088  -0.07974  -2.90598
   D29        1.31674   0.00054  -0.10316   0.02148  -0.08063   1.23610
   D30       -0.75503   0.00030  -0.08648   0.01117  -0.07368  -0.82871
   D31       -0.33942   0.00067  -0.05925   0.00130  -0.05676  -0.39618
   D32        0.37853  -0.00137  -0.10943  -0.03242  -0.14295   0.23557
   D33       -1.76168  -0.00027  -0.12362  -0.02182  -0.14385  -1.90553
   D34        2.44974  -0.00052  -0.10694  -0.03213  -0.13689   2.31285
   D35        0.33774  -0.00098   0.02440  -0.04733  -0.02310   0.31464
   D36       -2.96345  -0.00075   0.02524  -0.03513  -0.00925  -2.97269
   D37       -2.87475  -0.00014   0.04711   0.00102   0.04783  -2.82691
   D38        0.10725   0.00009   0.04796   0.01321   0.06169   0.16894
   D39       -0.91039   0.00030   0.01912  -0.00048   0.01950  -0.89088
   D40       -2.99579  -0.00001   0.00884  -0.00759   0.00153  -2.99425
   D41        1.16561   0.00043   0.02212  -0.00284   0.01998   1.18559
   D42        2.41423  -0.00001   0.02602  -0.00454   0.02245   2.43668
   D43        0.32883  -0.00032   0.01573  -0.01165   0.00448   0.33331
   D44       -1.79296   0.00012   0.02902  -0.00690   0.02292  -1.77003
   D45        3.07476   0.00008   0.08462   0.02441   0.10944  -3.09899
   D46        0.94307   0.00052   0.09388   0.02514   0.12141   1.06448
   D47       -1.12170   0.00000   0.08383   0.02893   0.11308  -1.00862
   D48       -0.24581   0.00023   0.07654   0.02708   0.10459  -0.14122
   D49       -2.37749   0.00066   0.08581   0.02781   0.11656  -2.26093
   D50        1.84092   0.00014   0.07576   0.03161   0.10823   1.94915
   D51        0.19038  -0.00029  -0.06816  -0.02934  -0.09800   0.09237
   D52        3.11056  -0.00008  -0.10738  -0.02438  -0.13214   2.97842
   D53       -2.74795  -0.00052  -0.05957  -0.03164  -0.09254  -2.84048
   D54        0.17224  -0.00032  -0.09879  -0.02668  -0.12667   0.04556
   D55       -0.27680   0.00026   0.03099   0.02337   0.05636  -0.22044
   D56       -0.45289   0.00061   0.04238   0.03095   0.07417  -0.37873
   D57        1.83664   0.00020   0.04473   0.02841   0.07464   1.91128
   D58        1.66054   0.00055   0.05611   0.03599   0.09244   1.75299
   D59       -2.40675   0.00034   0.03624   0.02800   0.06532  -2.34143
   D60       -2.58284   0.00068   0.04763   0.03558   0.08312  -2.49972
   D61        0.25737  -0.00073   0.03022  -0.02957   0.00245   0.25982
   D62        2.21018  -0.00074   0.04580  -0.02800   0.01326   2.22344
   D63       -2.27936   0.00075   0.13462   0.02009   0.15646  -2.12290
   D64        1.68913   0.00024   0.03208   0.02933   0.06022   1.74935
   D65       -0.44667  -0.00016   0.03708   0.02474   0.06212  -0.38456
   D66       -2.48419   0.00002   0.03622   0.02297   0.05962  -2.42457
   D67       -0.98971  -0.00012   0.00429  -0.05096  -0.04783  -1.03754
   D68        1.48303   0.00056   0.01253   0.03509   0.04516   1.52818
   D69       -0.18013   0.00056   0.04199   0.03641   0.07538  -0.10474
   D70       -0.66560   0.00046  -0.00811   0.04095   0.03280  -0.63281
   D71       -2.69988   0.00101   0.00495   0.04300   0.04510  -2.65478
   D72        0.56557   0.00006  -0.00476  -0.00515  -0.00997   0.55561
   D73       -2.36677  -0.00035   0.03144  -0.01027   0.02042  -2.34635
   D74       -2.42950  -0.00002  -0.00492  -0.01527  -0.02120  -2.45070
   D75        0.92134  -0.00043   0.03128  -0.02039   0.00919   0.93052
         Item               Value     Threshold  Converged?
 Maximum Force            0.003816     0.000450     NO 
 RMS     Force            0.000638     0.000300     NO 
 Maximum Displacement     0.399162     0.001800     NO 
 RMS     Displacement     0.088300     0.001200     NO 
 Predicted change in Energy=-1.071867D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.078856   -0.464451    0.434803
      2          6           0        0.110749    0.003129    1.705368
      3          6           0        1.290392   -0.008138    2.591958
      4          6           0        2.537255   -0.386198    2.224576
      5          1           0       -0.895689   -0.459217   -0.056812
      6          1           0       -0.802949    0.383767    2.164029
      7          1           0        1.104373    0.339139    3.609485
      8          1           0        3.313455   -0.317795    2.988602
      9          7           0        1.249892   -2.197391   -1.119119
     10          7           0        4.007306   -0.355240    0.083648
     11          6           0        5.153659    0.221173    0.779151
     12          1           0        6.087845   -0.210691    0.404144
     13          1           0        5.095830    0.039079    1.851756
     14          6           0        4.184932   -0.284772   -1.363448
     15          1           0        3.306892   -0.677501   -1.874337
     16          1           0        5.072865   -0.848652   -1.689676
     17          6           0        0.073717   -2.424631   -1.951068
     18          1           0       -0.330727   -3.436860   -1.805745
     19          1           0        0.329560   -2.324019   -3.015880
     20          1           0        5.213226    1.308556    0.621537
     21          1           0        4.332467    0.758999   -1.682653
     22          1           0       -0.709570   -1.704236   -1.720098
     23          6           0        2.309909   -3.144740   -1.413659
     24          1           0        3.077197   -3.124137   -0.642724
     25          1           0        2.781970   -2.967457   -2.394148
     26          1           0        1.897637   -4.165699   -1.449855
     27          5           0        1.360319   -1.173978   -0.132647
     28          5           0        2.784398   -0.712485    0.707368
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354247   0.000000
     3  C    2.515822   1.475713   0.000000
     4  C    3.041897   2.511789   1.353723   0.000000
     5  H    1.091536   2.081336   3.463872   4.122519   0.000000
     6  H    2.118320   1.090917   2.172278   3.428335   2.377258
     7  H    3.431625   2.173903   1.091130   2.120669   4.251982
     8  H    4.123837   3.465114   2.084706   1.091284   5.197253
     9  N    2.605586   3.757348   4.308894   4.014725   2.958591
    10  N    3.945624   4.235748   3.713990   2.597226   4.906108
    11  C    5.132473   5.131897   4.273603   3.050200   6.144621
    12  H    6.014423   6.120832   5.276658   3.993929   7.003142
    13  H    5.237492   4.987360   3.877046   2.620336   6.307870
    14  C    4.486184   5.108766   4.909188   3.949562   5.248851
    15  H    3.974636   4.846945   4.945918   4.180704   4.583964
    16  H    5.440694   6.072434   5.774596   4.686635   6.200124
    17  C    3.087833   4.389182   5.287611   5.259300   2.896689
    18  H    3.744733   4.935214   5.807233   5.811656   3.499186
    19  H    3.927856   5.268176   6.142829   6.007615   3.706049
    20  H    5.435088   5.377184   4.583107   3.550035   6.395625
    21  H    4.906491   5.465613   5.302360   4.449798   5.609013
    22  H    2.608118   3.914312   5.046824   5.276320   2.085961
    23  C    3.946942   4.947091   5.188704   4.571432   4.396467
    24  H    4.150306   4.908477   4.833766   4.001157   4.819638
    25  H    4.644871   5.724145   5.986955   5.296734   5.027880
    26  H    4.534218   5.525172   5.830121   5.309914   4.845745
    27  B    1.570852   2.515016   2.964380   2.749959   2.367743
    28  B    2.730525   2.942194   2.505961   1.571453   3.767114
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.393578   0.000000
     8  H    4.256395   2.386860   0.000000
     9  N    4.653557   5.367947   4.966341   0.000000
    10  N    5.292700   4.619600   2.986903   3.527534   0.000000
    11  C    6.117639   4.941803   2.925493   4.969132   1.459487
    12  H    7.136780   5.950758   3.793170   5.447302   2.110037
    13  H    5.917087   4.371656   2.143977   5.349686   2.113429
    14  C    6.145649   5.882956   4.438570   3.511733   1.459658
    15  H    5.858795   5.996411   4.876229   2.666771   2.104313
    16  H    7.134080   6.726134   5.026293   4.093868   2.126864
    17  C    5.058623   6.294476   6.271762   1.458480   4.888309
    18  H    5.529854   6.755915   6.781916   2.122757   5.646655
    19  H    5.953666   7.182493   6.998740   2.112048   5.197016
    20  H    6.279243   5.172067   3.443421   5.570418   2.124097
    21  H    6.427306   6.213179   4.900867   4.308141   2.113546
    22  H    4.410773   5.989176   6.346559   2.108049   5.227064
    23  C    5.911014   6.230786   5.327159   1.451847   3.592268
    24  H    5.936227   5.828173   4.595422   2.103534   3.009902
    25  H    6.697710   7.056310   6.023054   2.136811   3.803235
    26  H    6.407103   6.820539   6.042417   2.098380   4.617568
    27  B    3.518667   4.044574   3.780210   1.425726   2.779146
    28  B    4.024014   3.514353   2.374808   2.809930   1.418504
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.095373   0.000000
    13  H    1.089488   1.772586   0.000000
    14  C    2.405232   2.598258   3.357402   0.000000
    15  H    3.355467   3.625339   4.194944   1.089127   0.000000
    16  H    2.691869   2.412728   3.651073   1.101277   1.783832
    17  C    6.345091   6.827759   6.764093   4.671872   3.675836
    18  H    7.081058   7.515973   7.409925   5.524714   4.566294
    19  H    6.644712   7.022860   7.210787   4.664007   3.588683
    20  H    1.100360   1.766445   1.771664   2.745222   3.715900
    21  H    2.650300   2.894196   3.686876   1.101415   1.775409
    22  H    6.658145   7.276533   7.035621   5.108642   4.148486
    23  C    4.921859   5.117211   5.344249   3.420183   2.700642
    24  H    4.186230   4.318345   4.505913   3.131855   2.748756
    25  H    5.085479   5.134102   5.693936   3.198038   2.406168
    26  H    5.900407   6.052871   6.229706   4.505639   3.785989
    27  B    4.143338   4.854438   4.400387   3.206867   2.658781
    28  B    2.547601   3.355072   2.686484   2.536279   2.634278
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.248192   0.000000
    18  H    5.992587   1.099682   0.000000
    19  H    5.141446   1.099728   1.771671   0.000000
    20  H    3.164641   6.853432   7.690649   7.090599   0.000000
    21  H    1.769967   5.323955   6.274214   5.225491   2.527259
    22  H    5.845469   1.088970   1.775625   1.772843   7.045543
    23  C    3.603072   2.409962   2.685521   2.676280   5.692373
    24  H    3.202598   3.349920   3.614465   3.717737   5.080329
    25  H    3.199034   2.797429   3.202412   2.610532   5.769718
    26  H    4.598086   2.570839   2.371386   2.881508   6.726906
    27  B    4.038957   2.554630   3.283219   3.270794   4.645068
    28  B    3.316842   4.164915   4.841689   4.741924   3.160883
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.611690   0.000000
    23  C    4.404801   3.359495   0.000000
    24  H    4.211401   4.185267   1.087886   0.000000
    25  H    4.098383   3.773714   1.102556   1.783029   0.000000
    26  H    5.498659   3.595742   1.101652   1.768523   1.763383
    27  B    3.869442   2.661882   2.535077   2.647824   3.217459
    28  B    3.205305   4.368520   3.261863   2.779307   3.834619
                   26         27         28
    26  H    0.000000
    27  B    3.312725   0.000000
    28  B    4.167090   1.716566   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.131499    1.734984   -0.650706
      2          6           0       -0.269180    2.739964   -0.367150
      3          6           0        1.015141    2.590361    0.344092
      4          6           0        1.566243    1.411471    0.717015
      5          1           0       -2.078264    2.026633   -1.108995
      6          1           0       -0.531564    3.766437   -0.627165
      7          1           0        1.538025    3.525439    0.550942
      8          1           0        2.535124    1.461538    1.216680
      9          7           0       -1.862807   -0.613635    0.208512
     10          7           0        1.622026   -1.042778   -0.131001
     11          6           0        3.073638   -1.137736   -0.013070
     12          1           0        3.366623   -2.133367    0.337245
     13          1           0        3.461091   -0.398171    0.686864
     14          6           0        1.087456   -2.155364   -0.910096
     15          1           0        0.009693   -2.053420   -1.029401
     16          1           0        1.306427   -3.124114   -0.434295
     17          6           0       -3.233417   -0.495758   -0.275945
     18          1           0       -3.947663   -0.417858    0.556572
     19          1           0       -3.511787   -1.382172   -0.864319
     20          1           0        3.566271   -0.977965   -0.983934
     21          1           0        1.545312   -2.178912   -1.911560
     22          1           0       -3.346311    0.382340   -0.910023
     23          6           0       -1.688018   -1.781449    1.053212
     24          1           0       -0.745402   -1.734316    1.594273
     25          1           0       -1.730687   -2.727817    0.489122
     26          1           0       -2.499803   -1.828472    1.796469
     27          5           0       -0.811762    0.298648   -0.100904
     28          5           0        0.857004    0.091404    0.243870
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0190709      0.8322904      0.5119258
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.6606734895 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989130.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.748102356     A.U. after   15 cycles
             Convg  =    0.5060D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000783711   -0.000686338   -0.001584292
      2        6           0.000642493   -0.000208682    0.001222126
      3        6          -0.000830385    0.000478408    0.000037721
      4        6           0.000483168    0.000008206   -0.001460452
      5        1           0.000181981    0.000921428    0.000199511
      6        1          -0.000163743   -0.000032141    0.000021040
      7        1           0.000022500   -0.000150878   -0.000045792
      8        1          -0.000209761    0.000064447   -0.000035121
      9        7          -0.001373995    0.008238864    0.002087685
     10        7           0.000013745   -0.000020944   -0.000166879
     11        6          -0.000799580    0.001434211    0.001479554
     12        1           0.001169476   -0.001366515   -0.000250062
     13        1          -0.000337185   -0.000208539   -0.000300518
     14        6           0.000675208   -0.000167960    0.000021403
     15        1           0.000193979    0.000481931    0.000313825
     16        1          -0.001080105   -0.000034776    0.000854248
     17        6          -0.000529727   -0.000929585    0.000937047
     18        1           0.000014263    0.000303708    0.000002952
     19        1          -0.000112443   -0.000241399    0.000134740
     20        1          -0.000071361   -0.000294429   -0.000328699
     21        1          -0.000142353   -0.000926923    0.000138402
     22        1           0.000200179   -0.000157725   -0.000223997
     23        6           0.000216318   -0.005711773   -0.003664669
     24        1           0.001598184    0.002253409    0.000548479
     25        1          -0.000666850    0.000880796    0.000719466
     26        1           0.000870517    0.001227510    0.000960559
     27        5          -0.000801709   -0.006841728   -0.001042357
     28        5           0.000053476    0.001687416   -0.000575922
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008238864 RMS     0.001578458

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004982102 RMS     0.000659711
 Search for a local minimum.
 Step number  23 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   22   23
 DE= -1.23D-03 DEPred=-1.07D-03 R= 1.15D+00
 SS=  1.41D+00  RLast= 8.25D-01 DXNew= 5.0454D+00 2.4742D+00
 Trust test= 1.15D+00 RLast= 8.25D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00158   0.00334   0.00680   0.00881   0.01037
     Eigenvalues ---    0.01137   0.01233   0.01437   0.01709   0.01791
     Eigenvalues ---    0.01844   0.01945   0.02015   0.02048   0.02712
     Eigenvalues ---    0.02765   0.03820   0.04305   0.04627   0.05690
     Eigenvalues ---    0.05966   0.06700   0.06914   0.07203   0.07365
     Eigenvalues ---    0.08572   0.08748   0.09468   0.09667   0.10399
     Eigenvalues ---    0.11320   0.11786   0.11956   0.13524   0.14121
     Eigenvalues ---    0.15532   0.15845   0.15995   0.16021   0.16028
     Eigenvalues ---    0.16202   0.16304   0.17790   0.18120   0.19251
     Eigenvalues ---    0.20215   0.21964   0.22223   0.23489   0.24847
     Eigenvalues ---    0.24999   0.26530   0.27871   0.30821   0.31629
     Eigenvalues ---    0.31865   0.31923   0.31948   0.32231   0.33135
     Eigenvalues ---    0.33699   0.35002   0.35017   0.35460   0.35528
     Eigenvalues ---    0.35764   0.36141   0.36661   0.37235   0.37260
     Eigenvalues ---    0.37421   0.37840   0.39059   0.40455   0.42399
     Eigenvalues ---    0.45708   0.54241   0.65299
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22
 RFO step:  Lambda=-1.60835437D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.18004   -0.18004
 Iteration  1 RMS(Cart)=  0.03938376 RMS(Int)=  0.00104282
 Iteration  2 RMS(Cart)=  0.00120765 RMS(Int)=  0.00042904
 Iteration  3 RMS(Cart)=  0.00000126 RMS(Int)=  0.00042903
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00042903
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55916   0.00065  -0.00027   0.00130   0.00107   2.56022
    R2        2.06270  -0.00025   0.00001  -0.00057  -0.00056   2.06214
    R3        2.96848  -0.00055   0.00031  -0.00199  -0.00163   2.96685
    R4        2.78869  -0.00106   0.00004  -0.00248  -0.00244   2.78625
    R5        2.06153   0.00013  -0.00009   0.00023   0.00013   2.06167
    R6        2.55817   0.00008  -0.00033  -0.00002  -0.00039   2.55778
    R7        2.06194  -0.00009  -0.00013  -0.00031  -0.00044   2.06150
    R8        2.06223  -0.00017   0.00008  -0.00022  -0.00013   2.06210
    R9        2.96962  -0.00091  -0.00005  -0.00237  -0.00245   2.96717
   R10        2.75613   0.00002  -0.00061  -0.00007  -0.00068   2.75545
   R11        2.74359   0.00298  -0.00276   0.00558   0.00287   2.74647
   R12        2.69423  -0.00498   0.00388  -0.00192   0.00222   2.69645
   R13        2.75803   0.00044   0.00126  -0.00051   0.00147   2.75950
   R14        2.75835  -0.00115   0.00107   0.00019   0.00130   2.75965
   R15        2.68058  -0.00083  -0.00187  -0.00279  -0.00477   2.67582
   R16        2.06995   0.00174  -0.00107   0.00214   0.00087   2.07082
   R17        2.05883  -0.00024  -0.00005  -0.00057  -0.00061   2.05822
   R18        2.07938  -0.00025  -0.00005  -0.00077  -0.00082   2.07856
   R19        9.67013   0.00093   0.06807  -0.01526   0.05086   9.72099
   R20        8.16049  -0.00141   0.05418  -0.05236   0.00299   8.16348
   R21        2.05815  -0.00048  -0.00002  -0.00119  -0.00121   2.05694
   R22        2.08111  -0.00130   0.00105  -0.00010   0.00120   2.08231
   R23        2.08137  -0.00094  -0.00041  -0.00252  -0.00293   2.07844
   R24        6.04530  -0.00002   0.02813  -0.03137  -0.00258   6.04271
   R25        2.07810  -0.00028   0.00046  -0.00033   0.00013   2.07823
   R26        2.07819  -0.00018   0.00016  -0.00086  -0.00070   2.07748
   R27        2.05786  -0.00030  -0.00020  -0.00068  -0.00087   2.05698
   R28        2.05581   0.00063  -0.00036  -0.00160  -0.00102   2.05479
   R29        2.08353  -0.00098   0.00104  -0.00393  -0.00275   2.08078
   R30        2.08182  -0.00150   0.00088  -0.00270  -0.00181   2.08001
   R31        3.24384   0.00040  -0.00007   0.00091   0.00103   3.24487
    A1        2.02854  -0.00065   0.00088   0.00218   0.00266   2.03121
    A2        2.06651   0.00032   0.00080   0.00319   0.00389   2.07039
    A3        2.17464   0.00036  -0.00263   0.00221  -0.00082   2.17382
    A4        2.18934   0.00001  -0.00091  -0.00305  -0.00387   2.18548
    A5        2.08886  -0.00008   0.00030   0.00117   0.00140   2.09027
    A6        2.00379   0.00009   0.00049   0.00242   0.00284   2.00662
    A7        2.18384  -0.00043  -0.00056  -0.00296  -0.00350   2.18034
    A8        2.00595   0.00025   0.00049   0.00223   0.00271   2.00866
    A9        2.09323   0.00018   0.00008   0.00075   0.00082   2.09405
   A10        2.03490  -0.00038   0.00017  -0.00183  -0.00174   2.03315
   A11        2.05427   0.00050   0.00219   0.00741   0.00951   2.06379
   A12        2.18597  -0.00011  -0.00136  -0.00442  -0.00587   2.18010
   A13        1.95132  -0.00015  -0.00157  -0.00301  -0.00516   1.94616
   A14        2.17606   0.00052   0.00073   0.00091   0.00103   2.17709
   A15        2.15580  -0.00037   0.00118   0.00210   0.00273   2.15853
   A16        1.93670   0.00046  -0.00135   0.00072   0.00046   1.93716
   A17        2.17374   0.00015  -0.00082  -0.00590  -0.00666   2.16709
   A18        2.15674  -0.00059   0.00205   0.00883   0.00955   2.16629
   A19        1.92945  -0.00020   0.00340  -0.00421  -0.00084   1.92860
   A20        1.94062  -0.00022   0.00077   0.00009   0.00064   1.94126
   A21        1.94394  -0.00009  -0.00283  -0.00436  -0.00700   1.93695
   A22        1.89275   0.00029   0.00041   0.00346   0.00407   1.89682
   A23        1.86963   0.00003  -0.00028   0.00318   0.00270   1.87233
   A24        1.88500   0.00021  -0.00149   0.00228   0.00077   1.88577
   A25        1.28495  -0.00024  -0.01075   0.01222   0.00088   1.28583
   A26        1.32266  -0.00020  -0.00749   0.02095   0.01237   1.33503
   A27        1.92787  -0.00001   0.00041   0.00065   0.00086   1.92872
   A28        1.94666  -0.00007   0.00152   0.00300   0.00452   1.95118
   A29        1.92770   0.00001  -0.00141  -0.00194  -0.00314   1.92455
   A30        1.90331   0.00008  -0.00273  -0.00068  -0.00375   1.89957
   A31        1.88995  -0.00014   0.00104  -0.00121  -0.00017   1.88978
   A32        1.86646   0.00014   0.00115   0.00005   0.00155   1.86801
   A33        1.39689   0.00013   0.00458   0.01120   0.01502   1.41191
   A34        1.94403  -0.00001   0.00041   0.00146   0.00186   1.94589
   A35        1.92884   0.00014  -0.00107  -0.00099  -0.00206   1.92678
   A36        1.93479   0.00013   0.00049   0.00151   0.00200   1.93679
   A37        1.87311  -0.00013  -0.00039  -0.00118  -0.00157   1.87154
   A38        1.89268  -0.00007   0.00035  -0.00045  -0.00011   1.89258
   A39        1.88828  -0.00009   0.00020  -0.00047  -0.00027   1.88801
   A40        1.66376  -0.00010  -0.01231   0.00263  -0.00961   1.65416
   A41        1.93781  -0.00059   0.00274   0.00161   0.00403   1.94184
   A42        1.96936   0.00020  -0.00084  -0.00897  -0.01005   1.95931
   A43        1.91575   0.00016   0.00098   0.00241   0.00264   1.91839
   A44        1.47828   0.00038   0.01912   0.01838   0.03733   1.51561
   A45        2.53104  -0.00078  -0.00021  -0.02103  -0.02316   2.50788
   A46        1.90199  -0.00044  -0.00098  -0.00162  -0.00283   1.89916
   A47        1.88050   0.00036  -0.00098  -0.00011  -0.00043   1.88007
   A48        1.85462   0.00037  -0.00110   0.00724   0.00708   1.86169
   A49        1.78981  -0.00050  -0.02336  -0.01378  -0.03792   1.75189
   A50        2.10713  -0.00033  -0.00283  -0.00470  -0.00758   2.09954
   A51        1.95904  -0.00057   0.00060  -0.00010   0.00048   1.95952
   A52        2.20909   0.00098   0.00251   0.00607   0.00858   2.21767
   A53        2.10345  -0.00088   0.00126  -0.00179  -0.00022   2.10322
   A54        1.97993   0.00003  -0.00135  -0.00498  -0.00625   1.97368
   A55        2.17457   0.00094  -0.00103   0.01125   0.00967   2.18423
    D1        3.05435   0.00062  -0.00887   0.05048   0.04169   3.09604
    D2       -0.03196   0.00040  -0.00564   0.03790   0.03230   0.00033
    D3        0.08037   0.00037  -0.00207   0.00364   0.00156   0.08192
    D4       -3.00595   0.00015   0.00116  -0.00895  -0.00784  -3.01379
    D5        2.62050   0.00032   0.00300   0.00516   0.00829   2.62879
    D6       -0.39475  -0.00037   0.00062  -0.00537  -0.00464  -0.39938
    D7       -0.33828   0.00015   0.01010  -0.04595  -0.03581  -0.37408
    D8        2.92966  -0.00054   0.00772  -0.05647  -0.04873   2.88093
    D9        0.10088   0.00001   0.00423   0.00220   0.00638   0.10726
   D10       -3.06037  -0.00001   0.00532   0.00311   0.00839  -3.05198
   D11       -3.09362   0.00022   0.00114   0.01423   0.01535  -3.07827
   D12        0.02831   0.00020   0.00223   0.01513   0.01736   0.04568
   D13        3.11736   0.00001   0.00239   0.00385   0.00631   3.12367
   D14        0.10448  -0.00009  -0.00438  -0.00500  -0.00945   0.09503
   D15       -0.00366   0.00003   0.00125   0.00289   0.00418   0.00052
   D16       -3.01654  -0.00007  -0.00553  -0.00596  -0.01157  -3.02811
   D17        2.49115   0.00041  -0.00228   0.02509   0.02285   2.51400
   D18       -0.42165  -0.00014   0.00323   0.00359   0.00692  -0.41473
   D19       -0.50943   0.00031  -0.00991   0.01507   0.00517  -0.50426
   D20        2.86096  -0.00023  -0.00440  -0.00643  -0.01076   2.85020
   D21        1.03589  -0.00011   0.01090   0.03511   0.04613   1.08202
   D22       -1.04461  -0.00004   0.01182   0.03631   0.04825  -0.99636
   D23       -3.13812  -0.00011   0.01196   0.03656   0.04864  -3.08948
   D24       -2.10567   0.00034   0.02245   0.07917   0.10150  -2.00417
   D25        2.09702   0.00041   0.02338   0.08036   0.10362   2.20064
   D26        0.00351   0.00034   0.02351   0.08061   0.10400   0.10752
   D27        2.74545   0.00102   0.00116   0.05989   0.06103   2.80648
   D28       -2.90598  -0.00024  -0.01436   0.03199   0.01722  -2.88876
   D29        1.23610   0.00063  -0.01452   0.03942   0.02519   1.26129
   D30       -0.82871  -0.00006  -0.01327   0.03439   0.02092  -0.80779
   D31       -0.39618   0.00058  -0.01022   0.01644   0.00636  -0.38982
   D32        0.23557  -0.00068  -0.02574  -0.01146  -0.03745   0.19812
   D33       -1.90553   0.00019  -0.02590  -0.00403  -0.02948  -1.93501
   D34        2.31285  -0.00050  -0.02465  -0.00906  -0.03375   2.27910
   D35        0.31464  -0.00101  -0.00416  -0.05061  -0.05513   0.25951
   D36       -2.97269  -0.00035  -0.00167  -0.03911  -0.04102  -3.01372
   D37       -2.82691  -0.00051   0.00861  -0.00155   0.00678  -2.82014
   D38        0.16894   0.00015   0.01111   0.00995   0.02089   0.18983
   D39       -0.89088   0.00007   0.00351  -0.01699  -0.01319  -0.90407
   D40       -2.99425  -0.00002   0.00028  -0.01859  -0.01818  -3.01243
   D41        1.18559  -0.00008   0.00360  -0.01858  -0.01485   1.17074
   D42        2.43668   0.00003   0.00404  -0.03908  -0.03468   2.40200
   D43        0.33331  -0.00006   0.00081  -0.04068  -0.03967   0.29364
   D44       -1.77003  -0.00012   0.00413  -0.04066  -0.03635  -1.80638
   D45       -3.09899   0.00027   0.01970   0.02116   0.04083  -3.05816
   D46        1.06448   0.00022   0.02186   0.01954   0.04192   1.10641
   D47       -1.00862   0.00009   0.02036   0.01882   0.03915  -0.96947
   D48       -0.14122   0.00040   0.01883   0.04114   0.06026  -0.08095
   D49       -2.26093   0.00036   0.02099   0.03952   0.06136  -2.19957
   D50        1.94915   0.00023   0.01949   0.03880   0.05858   2.00773
   D51        0.09237   0.00002  -0.01764  -0.00067  -0.01849   0.07388
   D52        2.97842   0.00046  -0.02379   0.02086  -0.00292   2.97550
   D53       -2.84048  -0.00016  -0.01666  -0.02435  -0.04151  -2.88199
   D54        0.04556   0.00029  -0.02281  -0.00282  -0.02594   0.01962
   D55       -0.22044  -0.00012   0.01015   0.00765   0.01787  -0.20257
   D56       -0.37873   0.00007   0.01335   0.01505   0.02884  -0.34989
   D57        1.91128  -0.00032   0.01344   0.00736   0.02079   1.93207
   D58        1.75299  -0.00013   0.01664   0.01476   0.03176   1.78474
   D59       -2.34143   0.00009   0.01176   0.01346   0.02521  -2.31622
   D60       -2.49972   0.00027   0.01497   0.02086   0.03618  -2.46354
   D61        0.25982  -0.00070   0.00044  -0.05278  -0.05179   0.20803
   D62        2.22344  -0.00047   0.00239  -0.06082  -0.05903   2.16441
   D63       -2.12290   0.00041   0.02817  -0.02973  -0.00271  -2.12561
   D64        1.74935   0.00026   0.01084   0.00706   0.01737   1.76672
   D65       -0.38456   0.00026   0.01118   0.00474   0.01589  -0.36867
   D66       -2.42457   0.00031   0.01073   0.00649   0.01719  -2.40738
   D67       -1.03754  -0.00057  -0.00861  -0.04974  -0.05822  -1.09576
   D68        1.52818   0.00006   0.00813   0.03125   0.03858   1.56676
   D69       -0.10474   0.00002   0.01357   0.02014   0.03316  -0.07158
   D70       -0.63281   0.00101   0.00591   0.03661   0.04238  -0.59042
   D71       -2.65478   0.00061   0.00812   0.03374   0.04058  -2.61421
   D72        0.55561   0.00019  -0.00179  -0.00013  -0.00201   0.55360
   D73       -2.34635  -0.00010   0.00368  -0.02054  -0.01716  -2.36351
   D74       -2.45070  -0.00042  -0.00382  -0.01042  -0.01452  -2.46523
   D75        0.93052  -0.00071   0.00165  -0.03083  -0.02967   0.90085
         Item               Value     Threshold  Converged?
 Maximum Force            0.004982     0.000450     NO 
 RMS     Force            0.000660     0.000300     NO 
 Maximum Displacement     0.181562     0.001800     NO 
 RMS     Displacement     0.039287     0.001200     NO 
 Predicted change in Energy=-4.057729D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.078259   -0.476267    0.439036
      2          6           0        0.104189   -0.018059    1.713748
      3          6           0        1.285730   -0.024342    2.595697
      4          6           0        2.535010   -0.379768    2.214931
      5          1           0       -0.887016   -0.442456   -0.068802
      6          1           0       -0.811642    0.356433    2.173382
      7          1           0        1.100480    0.303651    3.619494
      8          1           0        3.312733   -0.317017    2.977791
      9          7           0        1.250328   -2.176354   -1.141161
     10          7           0        4.013077   -0.339609    0.083893
     11          6           0        5.146010    0.247326    0.794063
     12          1           0        6.085442   -0.207873    0.460738
     13          1           0        5.052696    0.106609    1.870060
     14          6           0        4.225559   -0.303649   -1.360462
     15          1           0        3.342811   -0.664969   -1.884875
     16          1           0        5.092710   -0.913161   -1.661712
     17          6           0        0.049562   -2.434771   -1.926970
     18          1           0       -0.368008   -3.428687   -1.709666
     19          1           0        0.281290   -2.406664   -3.001258
     20          1           0        5.218042    1.326978    0.596584
     21          1           0        4.425464    0.726262   -1.690652
     22          1           0       -0.716252   -1.688008   -1.725173
     23          6           0        2.305736   -3.125629   -1.453041
     24          1           0        3.094183   -3.098507   -0.704748
     25          1           0        2.750268   -2.944436   -2.443991
     26          1           0        1.897210   -4.147519   -1.472373
     27          5           0        1.364082   -1.168215   -0.137790
     28          5           0        2.787815   -0.695747    0.697816
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354812   0.000000
     3  C    2.512649   1.474420   0.000000
     4  C    3.032942   2.508169   1.353518   0.000000
     5  H    1.091237   2.083287   3.463409   4.114563   0.000000
     6  H    2.119733   1.090987   2.173088   3.426923   2.381448
     7  H    3.430527   2.174387   1.090898   2.120787   4.255625
     8  H    4.114907   3.461494   2.083362   1.091214   5.189929
     9  N    2.600205   3.757976   4.312368   4.017646   2.953743
    10  N    3.953175   4.247261   3.721152   2.593765   4.903550
    11  C    5.131445   5.131881   4.268659   3.037998   6.133330
    12  H    6.013215   6.114038   5.256326   3.963876   6.996472
    13  H    5.208896   4.952544   3.838454   2.587323   6.272227
    14  C    4.524167   5.149565   4.936780   3.955653   5.275043
    15  H    4.011667   4.884389   4.971671   4.188352   4.608587
    16  H    5.454241   6.089358   5.780019   4.674901   6.206130
    17  C    3.071571   4.370161   5.271887   5.249365   2.880848
    18  H    3.678704   4.855422   5.732414   5.755509   3.446647
    19  H    3.950099   5.288486   6.165246   6.032925   3.717842
    20  H    5.449209   5.404505   4.613631   3.568009   6.391038
    21  H    4.987970   5.551340   5.366016   4.477801   5.676156
    22  H    2.604490   3.909991   5.044367   5.273198   2.079453
    23  C    3.944709   4.953014   5.201026   4.587628   4.394223
    24  H    4.156944   4.927306   4.859416   4.028491   4.827937
    25  H    4.641480   5.731685   6.005853   5.322538   5.013109
    26  H    4.521080   5.515319   5.824405   5.310268   4.842460
    27  B    1.569988   2.517614   2.964208   2.743723   2.366205
    28  B    2.730720   2.948428   2.511771   1.570156   3.762479
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.397965   0.000000
     8  H    4.255712   2.385598   0.000000
     9  N    4.653271   5.369983   4.967537   0.000000
    10  N    5.303617   4.625741   2.977522   3.536548   0.000000
    11  C    6.116211   4.934830   2.906554   4.979523   1.460264
    12  H    7.128910   5.923618   3.746383   5.460708   2.110466
    13  H    5.877489   4.326587   2.105706   5.360725   2.114311
    14  C    6.188470   5.910575   4.433269   3.522374   1.460344
    15  H    5.896795   6.021989   4.875192   2.686240   2.105032
    16  H    7.154103   6.731246   5.004867   4.078055   2.131128
    17  C    5.034419   6.274285   6.260180   1.458120   4.913525
    18  H    5.440773   6.669839   6.723288   2.123805   5.652713
    19  H    5.967085   7.200781   7.021774   2.109985   5.264704
    20  H    6.307562   5.209559   3.464545   5.570983   2.119506
    21  H    6.518805   6.279473   4.911310   4.336889   2.110724
    22  H    4.403132   5.986041   6.342729   2.108789   5.239986
    23  C    5.915551   6.240450   5.341780   1.453367   3.610968
    24  H    5.956149   5.852230   4.620124   2.107278   3.012945
    25  H    6.700976   7.073735   6.051068   2.130056   3.843176
    26  H    6.396483   6.809906   6.039902   2.100869   4.625909
    27  B    3.521341   4.043891   3.772085   1.426899   2.784404
    28  B    4.029947   3.518821   2.370076   2.817429   1.415981
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.095831   0.000000
    13  H    1.089164   1.775289   0.000000
    14  C    2.406820   2.604825   3.359872   0.000000
    15  H    3.355669   3.637700   4.197448   1.088487   0.000000
    16  H    2.716689   2.446987   3.676268   1.101911   1.781445
    17  C    6.369571   6.862367   6.775499   4.722453   3.738912
    18  H    7.084217   7.532020   7.395728   5.566746   4.630229
    19  H    6.716667   7.106918   7.267227   4.761527   3.694959
    20  H    1.099925   1.768221   1.771548   2.733861   3.693505
    21  H    2.631041   2.873433   3.668250   1.099865   1.773522
    22  H    6.667697   7.296031   7.030442   5.144994   4.189047
    23  C    4.949086   5.144126   5.388520   3.414361   2.704968
    24  H    4.201312   4.319926   4.553918   3.085645   2.715994
    25  H    5.139252   5.200924   5.763773   3.213140   2.420679
    26  H    5.916595   6.066220   6.263110   4.495450   3.793162
    27  B    4.144283   4.855073   4.388907   3.229621   2.687179
    28  B    2.541600   3.341941   2.673502   2.541133   2.641829
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.274372   0.000000
    18  H    6.012455   1.099753   0.000000
    19  H    5.212935   1.099356   1.770404   0.000000
    20  H    3.183368   6.872573   7.690195   7.159334   0.000000
    21  H    1.770244   5.403378   6.343606   5.357899   2.494091
    22  H    5.860756   1.088507   1.775240   1.771991   7.049578
    23  C    3.564517   2.406702   2.703074   2.648068   5.701596
    24  H    3.112174   3.347251   3.620172   3.696616   5.078303
    25  H    3.197666   2.796584   3.239967   2.587585   5.794823
    26  H    4.550620   2.560072   2.388356   2.824759   6.728940
    27  B    4.036094   2.556031   3.252794   3.302370   4.649548
    28  B    3.305629   4.172738   4.819145   4.784669   3.163489
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.680417   0.000000
    23  C    4.403041   3.357562   0.000000
    24  H    4.168114   4.189295   1.087349   0.000000
    25  H    4.104609   3.756604   1.101101   1.779602   0.000000
    26  H    5.494857   3.597678   1.100694   1.767037   1.766114
    27  B    3.920776   2.667914   2.539305   2.653435   3.224134
    28  B    3.226264   4.374237   3.280688   2.798983   3.863802
                   26         27         28
    26  H    0.000000
    27  B    3.307808   0.000000
    28  B    4.173444   1.717113   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.161512    1.715037   -0.646134
      2          6           0       -0.321952    2.738506   -0.357751
      3          6           0        0.965215    2.608899    0.349580
      4          6           0        1.540122    1.435818    0.703662
      5          1           0       -2.099117    1.980701   -1.137172
      6          1           0       -0.603718    3.759869   -0.617905
      7          1           0        1.467774    3.551271    0.571903
      8          1           0        2.505362    1.499667    1.208619
      9          7           0       -1.853816   -0.650213    0.182946
     10          7           0        1.649447   -1.016807   -0.133173
     11          6           0        3.104212   -1.066943   -0.016921
     12          1           0        3.424255   -2.036650    0.380679
     13          1           0        3.474620   -0.281128    0.640020
     14          6           0        1.143451   -2.171478   -0.870268
     15          1           0        0.069617   -2.084169   -1.025383
     16          1           0        1.351089   -3.116492   -0.342970
     17          6           0       -3.236870   -0.515997   -0.258936
     18          1           0       -3.920289   -0.380030    0.591891
     19          1           0       -3.558022   -1.421589   -0.793117
     20          1           0        3.582308   -0.942975   -0.999719
     21          1           0        1.629819   -2.238212   -1.854492
     22          1           0       -3.350524    0.332814   -0.930836
     23          6           0       -1.674786   -1.821074    1.025151
     24          1           0       -0.725559   -1.784722    1.554278
     25          1           0       -1.725720   -2.759415    0.451266
     26          1           0       -2.476422   -1.867540    1.777978
     27          5           0       -0.813333    0.282023   -0.107522
     28          5           0        0.860898    0.102204    0.228772
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0200851      0.8302172      0.5086201
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.2734042897 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989130.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.748647201     A.U. after   11 cycles
             Convg  =    0.6541D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000792550    0.001787208   -0.000995612
      2        6           0.000097031   -0.000103787   -0.000208442
      3        6          -0.000472598   -0.000589747    0.000201662
      4        6           0.000519079    0.000243357   -0.000035968
      5        1          -0.000300393   -0.000394007    0.000872724
      6        1          -0.000042345    0.000172432   -0.000107477
      7        1           0.000004339   -0.000079307    0.000031790
      8        1          -0.000227709    0.000337181    0.000112123
      9        7          -0.000949182    0.006644286    0.004497788
     10        7           0.001618035   -0.000106395   -0.000200497
     11        6          -0.000770550    0.001123898    0.000086603
     12        1           0.001151745   -0.001028244    0.000121687
     13        1          -0.000038552   -0.000312885   -0.000481805
     14        6           0.000262274   -0.000464533    0.000685211
     15        1          -0.000419269    0.000233448    0.000337025
     16        1          -0.001075308    0.000394928    0.001418409
     17        6          -0.000405737   -0.000651694    0.000138175
     18        1           0.000052618    0.000165687    0.000062006
     19        1          -0.000111825   -0.000000877    0.000070825
     20        1           0.000426888   -0.000113185   -0.000117487
     21        1          -0.000022965   -0.000225328   -0.000241206
     22        1           0.000040550   -0.000016955   -0.000090087
     23        6           0.000112442   -0.003639080   -0.003543534
     24        1           0.001577975    0.002461296    0.001174272
     25        1          -0.000246674   -0.000022955   -0.000095769
     26        1           0.000639400    0.000882616    0.000645952
     27        5          -0.000730529   -0.006869692   -0.003132130
     28        5          -0.001481290    0.000172336   -0.001206238
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006869692 RMS     0.001478565

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005744814 RMS     0.000686438
 Search for a local minimum.
 Step number  24 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   23   24
 DE= -5.45D-04 DEPred=-4.06D-04 R= 1.34D+00
 SS=  1.41D+00  RLast= 3.37D-01 DXNew= 5.0454D+00 1.0123D+00
 Trust test= 1.34D+00 RLast= 3.37D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1
 ITU=  0  0  1  0
     Eigenvalues ---    0.00162   0.00257   0.00627   0.00928   0.00976
     Eigenvalues ---    0.01166   0.01260   0.01386   0.01720   0.01784
     Eigenvalues ---    0.01809   0.01943   0.02035   0.02106   0.02722
     Eigenvalues ---    0.02791   0.03735   0.04184   0.04469   0.05711
     Eigenvalues ---    0.05985   0.06735   0.06914   0.07183   0.07367
     Eigenvalues ---    0.08464   0.08735   0.09148   0.09615   0.10378
     Eigenvalues ---    0.11269   0.11722   0.11916   0.13544   0.14486
     Eigenvalues ---    0.15597   0.15895   0.15997   0.16026   0.16031
     Eigenvalues ---    0.16207   0.16292   0.17981   0.18143   0.19231
     Eigenvalues ---    0.20201   0.21965   0.22417   0.23693   0.24860
     Eigenvalues ---    0.24884   0.26557   0.27799   0.30766   0.31546
     Eigenvalues ---    0.31818   0.31904   0.31925   0.32093   0.33198
     Eigenvalues ---    0.33846   0.34947   0.35013   0.35216   0.35528
     Eigenvalues ---    0.35677   0.36164   0.36371   0.37232   0.37268
     Eigenvalues ---    0.37288   0.37943   0.39049   0.40312   0.42481
     Eigenvalues ---    0.45035   0.52792   0.64208
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22
 RFO step:  Lambda=-1.61082370D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.53755   -0.50317   -0.03437
 Iteration  1 RMS(Cart)=  0.04173094 RMS(Int)=  0.00121250
 Iteration  2 RMS(Cart)=  0.00146434 RMS(Int)=  0.00053274
 Iteration  3 RMS(Cart)=  0.00000161 RMS(Int)=  0.00053274
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00053274
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.56022  -0.00044   0.00052  -0.00129  -0.00074   2.55948
    R2        2.06214  -0.00015  -0.00030  -0.00048  -0.00078   2.06136
    R3        2.96685   0.00027  -0.00082   0.00446   0.00368   2.97053
    R4        2.78625  -0.00042  -0.00131  -0.00191  -0.00323   2.78302
    R5        2.06167   0.00005   0.00005   0.00011   0.00016   2.06183
    R6        2.55778  -0.00003  -0.00027   0.00045   0.00014   2.55792
    R7        2.06150   0.00001  -0.00026   0.00001  -0.00025   2.06125
    R8        2.06210  -0.00006  -0.00006  -0.00024  -0.00030   2.06180
    R9        2.96717   0.00035  -0.00133   0.00059  -0.00077   2.96640
   R10        2.75545   0.00034  -0.00048   0.00150   0.00102   2.75647
   R11        2.74647   0.00240   0.00102   0.00809   0.00920   2.75567
   R12        2.69645  -0.00574   0.00193  -0.00866  -0.00652   2.68993
   R13        2.75950   0.00080   0.00103   0.00243   0.00408   2.76358
   R14        2.75965  -0.00195   0.00090  -0.00435  -0.00326   2.75639
   R15        2.67582   0.00093  -0.00292   0.00070  -0.00242   2.67339
   R16        2.07082   0.00134   0.00026   0.00389   0.00371   2.07453
   R17        2.05822  -0.00043  -0.00034  -0.00176  -0.00210   2.05612
   R18        2.07856  -0.00006  -0.00045  -0.00040  -0.00085   2.07771
   R19        9.72099   0.00088   0.04034   0.00845   0.04698   9.76797
   R20        8.16348  -0.00154   0.01195  -0.02992  -0.01686   8.14661
   R21        2.05694   0.00010  -0.00065   0.00046  -0.00019   2.05675
   R22        2.08231  -0.00143   0.00084  -0.00213  -0.00083   2.08148
   R23        2.07844  -0.00014  -0.00165  -0.00073  -0.00238   2.07606
   R24        6.04271  -0.00012   0.00398  -0.01777  -0.01317   6.02955
   R25        2.07823  -0.00016   0.00016  -0.00030  -0.00014   2.07809
   R26        2.07748  -0.00009  -0.00035  -0.00053  -0.00088   2.07660
   R27        2.05698  -0.00006  -0.00051  -0.00032  -0.00083   2.05615
   R28        2.05479   0.00096  -0.00061  -0.00123  -0.00083   2.05396
   R29        2.08078  -0.00044  -0.00128  -0.00119  -0.00249   2.07829
   R30        2.08001  -0.00107  -0.00080  -0.00325  -0.00405   2.07596
   R31        3.24487   0.00068   0.00054   0.00444   0.00510   3.24998
    A1        2.03121  -0.00086   0.00160  -0.00732  -0.00592   2.02529
    A2        2.07039   0.00038   0.00224   0.00160   0.00378   2.07417
    A3        2.17382   0.00042  -0.00094   0.00173   0.00059   2.17441
    A4        2.18548   0.00015  -0.00225  -0.00053  -0.00276   2.18272
    A5        2.09027  -0.00016   0.00081  -0.00080  -0.00002   2.09025
    A6        2.00662   0.00001   0.00162   0.00128   0.00287   2.00949
    A7        2.18034  -0.00012  -0.00199  -0.00150  -0.00353   2.17680
    A8        2.00866   0.00008   0.00155   0.00137   0.00293   2.01160
    A9        2.09405   0.00003   0.00046   0.00003   0.00051   2.09456
   A10        2.03315  -0.00036  -0.00090  -0.00350  -0.00444   2.02871
   A11        2.06379   0.00006   0.00553   0.00397   0.00938   2.07317
   A12        2.18010   0.00030  -0.00341   0.00001  -0.00345   2.17665
   A13        1.94616  -0.00003  -0.00307  -0.00283  -0.00652   1.93963
   A14        2.17709   0.00014   0.00069   0.00027   0.00025   2.17734
   A15        2.15853  -0.00012   0.00169   0.00162   0.00252   2.16105
   A16        1.93716  -0.00015  -0.00001  -0.00034   0.00072   1.93787
   A17        2.16709   0.00150  -0.00374   0.00630   0.00256   2.16965
   A18        2.16629  -0.00135   0.00552  -0.00433  -0.00016   2.16613
   A19        1.92860   0.00034   0.00020   0.00234   0.00197   1.93057
   A20        1.94126  -0.00036   0.00049  -0.00250  -0.00206   1.93921
   A21        1.93695   0.00032  -0.00430   0.00137  -0.00259   1.93436
   A22        1.89682  -0.00018   0.00226  -0.00126   0.00145   1.89827
   A23        1.87233  -0.00035   0.00140  -0.00238  -0.00110   1.87122
   A24        1.88577   0.00022   0.00013   0.00239   0.00245   1.88823
   A25        1.28583  -0.00024  -0.00158   0.00474   0.00251   1.28835
   A26        1.33503  -0.00047   0.00522   0.00866   0.01218   1.34721
   A27        1.92872  -0.00003   0.00054  -0.00294  -0.00263   1.92609
   A28        1.95118  -0.00087   0.00272  -0.00447  -0.00174   1.94944
   A29        1.92455   0.00026  -0.00196   0.00284   0.00111   1.92566
   A30        1.89957   0.00066  -0.00254   0.00504   0.00213   1.90170
   A31        1.88978  -0.00013   0.00011  -0.00073  -0.00062   1.88916
   A32        1.86801   0.00015   0.00105   0.00050   0.00193   1.86993
   A33        1.41191   0.00038   0.00895   0.00449   0.01243   1.42433
   A34        1.94589  -0.00010   0.00108  -0.00043   0.00065   1.94654
   A35        1.92678   0.00015  -0.00131   0.00023  -0.00108   1.92570
   A36        1.93679   0.00003   0.00117   0.00128   0.00244   1.93923
   A37        1.87154   0.00001  -0.00092   0.00023  -0.00069   1.87085
   A38        1.89258   0.00000   0.00001  -0.00043  -0.00042   1.89216
   A39        1.88801  -0.00010  -0.00011  -0.00095  -0.00106   1.88695
   A40        1.65416   0.00032  -0.00751   0.00174  -0.00561   1.64855
   A41        1.94184  -0.00112   0.00269  -0.00775  -0.00537   1.93647
   A42        1.95931   0.00063  -0.00556   0.00003  -0.00611   1.95320
   A43        1.91839  -0.00004   0.00161   0.00022   0.00058   1.91897
   A44        1.51561   0.00013   0.02372   0.01845   0.04186   1.55747
   A45        2.50788  -0.00077  -0.01249  -0.02187  -0.03605   2.47184
   A46        1.89916  -0.00002  -0.00171  -0.00030  -0.00216   1.89700
   A47        1.88007   0.00052  -0.00042   0.00238   0.00257   1.88264
   A48        1.86169   0.00009   0.00359   0.00610   0.01141   1.87310
   A49        1.75189  -0.00091  -0.02485  -0.02400  -0.05037   1.70152
   A50        2.09954   0.00004  -0.00462  -0.00234  -0.00699   2.09256
   A51        1.95952  -0.00064   0.00037  -0.00362  -0.00332   1.95620
   A52        2.21767   0.00064   0.00509   0.00804   0.01287   2.23054
   A53        2.10322  -0.00088   0.00012  -0.00337  -0.00295   2.10028
   A54        1.97368  -0.00003  -0.00362  -0.00200  -0.00554   1.96814
   A55        2.18423   0.00096   0.00500   0.00701   0.01148   2.19572
    D1        3.09604  -0.00026   0.02072  -0.02898  -0.00823   3.08781
    D2        0.00033  -0.00025   0.01628  -0.02746  -0.01116  -0.01083
    D3        0.08192   0.00019   0.00044   0.00346   0.00382   0.08574
    D4       -3.01379   0.00020  -0.00399   0.00498   0.00089  -3.01290
    D5        2.62879   0.00000   0.00503   0.00910   0.01404   2.64283
    D6       -0.39938  -0.00038  -0.00237  -0.00968  -0.01190  -0.41129
    D7       -0.37408   0.00059  -0.01732   0.04511   0.02768  -0.34641
    D8        2.88093   0.00021  -0.02472   0.02633   0.00174   2.88267
    D9        0.10726   0.00026   0.00424   0.01157   0.01573   0.12299
   D10       -3.05198   0.00006   0.00553   0.00486   0.01033  -3.04165
   D11       -3.07827   0.00024   0.00847   0.01006   0.01848  -3.05979
   D12        0.04568   0.00005   0.00976   0.00335   0.01308   0.05876
   D13        3.12367  -0.00022   0.00385  -0.01170  -0.00782   3.11585
   D14        0.09503  -0.00023  -0.00591  -0.01617  -0.02213   0.07290
   D15        0.00052  -0.00002   0.00249  -0.00470  -0.00220  -0.00168
   D16       -3.02811  -0.00003  -0.00728  -0.00916  -0.01652  -3.04463
   D17        2.51400   0.00029   0.01185   0.01645   0.02832   2.54232
   D18       -0.41473  -0.00013   0.00434   0.00771   0.01212  -0.40261
   D19       -0.50426   0.00032   0.00089   0.01179   0.01266  -0.49160
   D20        2.85020  -0.00009  -0.00662   0.00304  -0.00354   2.84666
   D21        1.08202   0.00000   0.02688   0.02380   0.05080   1.13282
   D22       -0.99636  -0.00005   0.02819   0.02363   0.05196  -0.94440
   D23       -3.08948  -0.00005   0.02843   0.02384   0.05241  -3.03707
   D24       -2.00417   0.00015   0.05885   0.04243   0.10114  -1.90303
   D25        2.20064   0.00010   0.06016   0.04227   0.10230   2.30294
   D26        0.10752   0.00010   0.06040   0.04248   0.10274   0.21026
   D27        2.80648   0.00046   0.03303   0.03204   0.06501   2.87149
   D28       -2.88876  -0.00025   0.00652   0.00534   0.01150  -2.87726
   D29        1.26129   0.00014   0.01077   0.01135   0.02247   1.28376
   D30       -0.80779  -0.00034   0.00871   0.00354   0.01168  -0.79611
   D31       -0.38982   0.00032   0.00147   0.01359   0.01515  -0.37468
   D32        0.19812  -0.00038  -0.02505  -0.01311  -0.03836   0.15977
   D33       -1.93501   0.00001  -0.02079  -0.00710  -0.02739  -1.96240
   D34        2.27910  -0.00047  -0.02285  -0.01491  -0.03818   2.24092
   D35        0.25951  -0.00081  -0.03043  -0.04133  -0.07224   0.18727
   D36       -3.01372  -0.00047  -0.02237  -0.02050  -0.04325  -3.05697
   D37       -2.82014  -0.00065   0.00529  -0.02035  -0.01541  -2.83555
   D38        0.18983  -0.00031   0.01335   0.00048   0.01358   0.20340
   D39       -0.90407  -0.00022  -0.00642  -0.01184  -0.01778  -0.92185
   D40       -3.01243   0.00002  -0.00972  -0.01015  -0.01956  -3.03199
   D41        1.17074  -0.00023  -0.00730  -0.01242  -0.01954   1.15119
   D42        2.40200  -0.00009  -0.01787  -0.02182  -0.03929   2.36271
   D43        0.29364   0.00014  -0.02117  -0.02014  -0.04107   0.25257
   D44       -1.80638  -0.00011  -0.01875  -0.02241  -0.04105  -1.84744
   D45       -3.05816   0.00012   0.02571   0.01037   0.03607  -3.02209
   D46        1.10641  -0.00010   0.02671   0.00904   0.03636   1.14277
   D47       -0.96947   0.00010   0.02493   0.00941   0.03433  -0.93514
   D48       -0.08095   0.00032   0.03599   0.02155   0.05783  -0.02312
   D49       -2.19957   0.00010   0.03699   0.02022   0.05813  -2.14144
   D50        2.00773   0.00030   0.03521   0.02059   0.05610   2.06383
   D51        0.07388   0.00021  -0.01331   0.00117  -0.01223   0.06166
   D52        2.97550   0.00051  -0.00611   0.00965   0.00372   2.97922
   D53       -2.88199   0.00019  -0.02549  -0.01066  -0.03663  -2.91862
   D54        0.01962   0.00049  -0.01830  -0.00218  -0.02069  -0.00106
   D55       -0.20257   0.00025   0.01154   0.01423   0.02564  -0.17693
   D56       -0.34989   0.00031   0.01805   0.02139   0.04006  -0.30983
   D57        1.93207  -0.00010   0.01374   0.01179   0.02529   1.95736
   D58        1.78474  -0.00004   0.02025   0.01895   0.03971   1.82445
   D59       -2.31622  -0.00013   0.01580   0.01267   0.02833  -2.28789
   D60       -2.46354  -0.00006   0.02230   0.01983   0.04275  -2.42079
   D61        0.20803  -0.00042  -0.02776  -0.03895  -0.06610   0.14192
   D62        2.16441   0.00021  -0.03128  -0.03772  -0.06915   2.09526
   D63       -2.12561   0.00013   0.00392  -0.01187  -0.01037  -2.13599
   D64        1.76672   0.00052   0.01141   0.02074   0.03158   1.79830
   D65       -0.36867   0.00068   0.01068   0.02391   0.03457  -0.33410
   D66       -2.40738   0.00042   0.01129   0.02190   0.03316  -2.37422
   D67       -1.09576  -0.00030  -0.03294  -0.03500  -0.06757  -1.16333
   D68        1.56676  -0.00005   0.02229   0.02409   0.04532   1.61208
   D69       -0.07158  -0.00043   0.02042   0.01472   0.03442  -0.03716
   D70       -0.59042   0.00097   0.02391   0.03418   0.05778  -0.53264
   D71       -2.61421   0.00032   0.02336   0.02835   0.04983  -2.56437
   D72        0.55360   0.00025  -0.00142   0.00321   0.00169   0.55528
   D73       -2.36351   0.00009  -0.00852  -0.00444  -0.01333  -2.37684
   D74       -2.46523  -0.00011  -0.00854  -0.01621  -0.02508  -2.49030
   D75        0.90085  -0.00027  -0.01563  -0.02387  -0.04009   0.86076
         Item               Value     Threshold  Converged?
 Maximum Force            0.005745     0.000450     NO 
 RMS     Force            0.000686     0.000300     NO 
 Maximum Displacement     0.186020     0.001800     NO 
 RMS     Displacement     0.041575     0.001200     NO 
 Predicted change in Energy=-3.594101D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.077952   -0.482619    0.437843
      2          6           0        0.096109   -0.032128    1.715018
      3          6           0        1.275450   -0.036848    2.597069
      4          6           0        2.529012   -0.365892    2.206525
      5          1           0       -0.889724   -0.457710   -0.065029
      6          1           0       -0.823534    0.335482    2.172799
      7          1           0        1.088259    0.272883    3.626050
      8          1           0        3.305493   -0.298063    2.969991
      9          7           0        1.249479   -2.153468   -1.163224
     10          7           0        4.021844   -0.326542    0.090230
     11          6           0        5.148669    0.268162    0.808054
     12          1           0        6.090395   -0.215834    0.518135
     13          1           0        5.022465    0.171633    1.884444
     14          6           0        4.260449   -0.329052   -1.348740
     15          1           0        3.370130   -0.660902   -1.879578
     16          1           0        5.103823   -0.983352   -1.620487
     17          6           0        0.024044   -2.446165   -1.898292
     18          1           0       -0.395599   -3.421249   -1.611229
     19          1           0        0.226191   -2.484649   -2.977745
     20          1           0        5.244813    1.336857    0.568273
     21          1           0        4.510711    0.682751   -1.695950
     22          1           0       -0.730403   -1.682113   -1.722426
     23          6           0        2.306747   -3.097204   -1.506742
     24          1           0        3.117147   -3.053006   -0.783786
     25          1           0        2.717635   -2.906233   -2.508852
     26          1           0        1.909706   -4.121492   -1.505793
     27          5           0        1.367893   -1.168051   -0.142861
     28          5           0        2.790612   -0.679643    0.690860
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354418   0.000000
     3  C    2.508979   1.472713   0.000000
     4  C    3.024823   2.504395   1.353592   0.000000
     5  H    1.090824   2.078835   3.457148   4.105623   0.000000
     6  H    2.119444   1.091075   2.173561   3.425292   2.375165
     7  H    3.428727   2.174727   1.090768   2.121050   4.250911
     8  H    4.106440   3.456273   2.080475   1.091056   5.180413
     9  N    2.593767   3.756943   4.315155   4.023411   2.942417
    10  N    3.962257   4.258875   3.729725   2.590136   4.915772
    11  C    5.139348   5.142094   4.277316   3.036503   6.144214
    12  H    6.018894   6.115369   5.247637   3.944189   7.008612
    13  H    5.193159   4.933478   3.819871   2.570987   6.257035
    14  C    4.550686   5.178466   4.956311   3.954636   5.309308
    15  H    4.029970   4.902621   4.981716   4.182194   4.634677
    16  H    5.454066   6.091603   5.774088   4.653701   6.214367
    17  C    3.052203   4.346122   5.251581   5.239458   2.854782
    18  H    3.613654   4.774080   5.652995   5.697701   3.378973
    19  H    3.961860   5.296584   6.178287   6.055474   3.719901
    20  H    5.479412   5.449615   4.664646   3.599834   6.422935
    21  H    5.055740   5.624453   5.423536   4.500677   5.755455
    22  H    2.599805   3.901486   5.038689   5.271895   2.066764
    23  C    3.947783   4.966019   5.222128   4.614956   4.388951
    24  H    4.163649   4.949384   4.890730   4.063058   4.827753
    25  H    4.639487   5.742295   6.031891   5.359449   4.998057
    26  H    4.513806   5.512319   5.824095   5.316895   4.830726
    27  B    1.571935   2.521799   2.965702   2.740670   2.368011
    28  B    2.731548   2.954407   2.518439   1.569750   3.763707
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.402251   0.000000
     8  H    4.252735   2.381705   0.000000
     9  N    4.649872   5.371249   4.975257   0.000000
    10  N    5.315361   4.633277   2.967658   3.548917   0.000000
    11  C    6.126522   4.942474   2.896874   4.995389   1.462422
    12  H    7.130517   5.909259   3.711339   5.478673   2.115245
    13  H    5.855398   4.303651   2.084950   5.378642   2.113912
    14  C    6.220107   5.930738   4.423159   3.525458   1.458620
    15  H    5.916195   6.032481   4.863553   2.690367   2.101588
    16  H    7.159742   6.725253   4.977559   4.053916   2.128058
    17  C    5.002973   6.248530   6.251594   1.458660   4.942614
    18  H    5.349302   6.578567   6.666329   2.124679   5.655615
    19  H    5.965163   7.208138   7.045482   2.109333   5.336373
    20  H    6.356264   5.268679   3.493161   5.580605   2.119216
    21  H    6.598635   6.340729   4.917880   4.354718   2.109052
    22  H    4.387727   5.977938   6.342147   2.110643   5.263758
    23  C    5.926299   6.260012   5.373436   1.458238   3.628836
    24  H    5.979316   5.884265   4.660045   2.107446   3.002664
    25  H    6.705703   7.099202   6.096380   2.129050   3.887287
    26  H    6.392751   6.805962   6.049750   2.103895   4.627102
    27  B    3.524946   4.044648   3.768424   1.423449   2.793909
    28  B    4.035922   3.524294   2.367518   2.825752   1.414698
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.097794   0.000000
    13  H    1.088053   1.776909   0.000000
    14  C    2.407771   2.616628   3.359291   0.000000
    15  H    3.354062   3.653348   4.194185   1.088385   0.000000
    16  H    2.732419   2.477117   3.691226   1.101469   1.782356
    17  C    6.399506   6.900298   6.793097   4.767736   3.792599
    18  H    7.085450   7.541684   7.381324   5.595478   4.676777
    19  H    6.792719   7.194274   7.328094   4.855460   3.796890
    20  H    1.099477   1.768721   1.771861   2.723815   3.673888
    21  H    2.617042   2.864441   3.652718   1.098604   1.772018
    22  H    6.691068   7.327576   7.038563   5.184498   4.228704
    23  C    4.975992   5.168986   5.436963   3.391841   2.684280
    24  H    4.206090   4.311003   4.598694   3.007697   2.643279
    25  H    5.195054   5.270333   5.838369   3.219938   2.421414
    26  H    5.925693   6.068658   6.293957   4.464668   3.774684
    27  B    4.154663   4.862681   4.388692   3.244218   2.698581
    28  B    2.544112   3.336694   2.670296   2.538367   2.635022
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.293502   0.000000
    18  H    6.015570   1.099679   0.000000
    19  H    5.280846   1.098892   1.769523   0.000000
    20  H    3.192792   6.903017   7.694417   7.236347   0.000000
    21  H    1.770135   5.473687   6.397021   5.480195   2.468495
    22  H    5.876807   1.088069   1.774557   1.770582   7.075641
    23  C    3.507841   2.405804   2.723710   2.620646   5.709538
    24  H    2.988381   3.343302   3.627624   3.673434   5.062206
    25  H    3.190699   2.799978   3.280731   2.569997   5.818861
    26  H    4.479226   2.552743   2.411615   2.771303   6.724453
    27  B    4.021775   2.553633   3.216039   3.327683   4.670203
    28  B    3.284130   4.180694   4.792489   4.826278   3.178743
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.750005   0.000000
    23  C    4.379648   3.357570   0.000000
    24  H    4.090226   4.190947   1.086908   0.000000
    25  H    4.093500   3.742446   1.099783   1.776797   0.000000
    26  H    5.466456   3.601066   1.098549   1.766599   1.770800
    27  B    3.964198   2.676215   2.542292   2.650232   3.231252
    28  B    3.242178   4.384796   3.302753   2.813194   3.898870
                   26         27         28
    26  H    0.000000
    27  B    3.297568   0.000000
    28  B    4.177033   1.719815   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.196507    1.690689   -0.641781
      2          6           0       -0.383680    2.734033   -0.349900
      3          6           0        0.904911    2.630983    0.355647
      4          6           0        1.512033    1.467205    0.686157
      5          1           0       -2.142584    1.940897   -1.123686
      6          1           0       -0.690705    3.748622   -0.608335
      7          1           0        1.382855    3.582273    0.593117
      8          1           0        2.477856    1.552161    1.186529
      9          7           0       -1.842314   -0.690783    0.157688
     10          7           0        1.682456   -0.983814   -0.133760
     11          6           0        3.140517   -0.996029   -0.021563
     12          1           0        3.485914   -1.937530    0.425010
     13          1           0        3.493393   -0.168332    0.590202
     14          6           0        1.200862   -2.172820   -0.827955
     15          1           0        0.130937   -2.096297   -1.012305
     16          1           0        1.399912   -3.089768   -0.251049
     17          6           0       -3.239192   -0.540338   -0.234469
     18          1           0       -3.885364   -0.357467    0.636344
     19          1           0       -3.600413   -1.457556   -0.720055
     20          1           0        3.609605   -0.914636   -1.012613
     21          1           0        1.709559   -2.282241   -1.795522
     22          1           0       -3.363319    0.284026   -0.933691
     23          6           0       -1.652649   -1.878709    0.981894
     24          1           0       -0.691110   -1.851197    1.487912
     25          1           0       -1.712711   -2.803226    0.389286
     26          1           0       -2.436343   -1.931040    1.749940
     27          5           0       -0.818221    0.261900   -0.106577
     28          5           0        0.864974    0.116779    0.215225
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0216108      0.8283008      0.5048425
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       659.9092703853 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989130.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.749112035     A.U. after   11 cycles
             Convg  =    0.5720D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000679926    0.000394147    0.000086350
      2        6          -0.000381761   -0.000137639   -0.000334328
      3        6           0.000447839   -0.000145468   -0.000030221
      4        6           0.000137671    0.000233034    0.001095074
      5        1          -0.000166148   -0.000064159    0.000164821
      6        1           0.000035124    0.000084983   -0.000011122
      7        1           0.000003348    0.000101885    0.000017848
      8        1          -0.000021645    0.000086189    0.000177045
      9        7           0.000269235    0.001909982    0.003664967
     10        7           0.002652704    0.000432383    0.000367770
     11        6          -0.000838011   -0.000101375   -0.001412807
     12        1           0.000045806   -0.000673464    0.000389952
     13        1           0.000177385   -0.000244307    0.000066009
     14        6          -0.000115580   -0.000702027    0.000385644
     15        1          -0.000227838    0.000103574    0.000066630
     16        1          -0.000784646    0.000439975    0.000862524
     17        6          -0.000249098   -0.000337143   -0.000607283
     18        1           0.000093900    0.000032221    0.000073128
     19        1          -0.000017031    0.000205675    0.000044275
     20        1           0.000312785    0.000043997    0.000008852
     21        1           0.000182964    0.000405988   -0.000396440
     22        1          -0.000068954    0.000170913    0.000042592
     23        6          -0.000894677    0.000086222   -0.001573557
     24        1           0.001806414    0.002002919    0.001428243
     25        1          -0.000371744   -0.000748312   -0.000716944
     26        1           0.000419373   -0.000100487    0.000136561
     27        5          -0.001068223   -0.002943346   -0.003453115
     28        5          -0.002059119   -0.000536361   -0.000542468
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003664967 RMS     0.000940958

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003332115 RMS     0.000460440
 Search for a local minimum.
 Step number  25 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   24   25
 DE= -4.65D-04 DEPred=-3.59D-04 R= 1.29D+00
 SS=  1.41D+00  RLast= 3.56D-01 DXNew= 5.0454D+00 1.0688D+00
 Trust test= 1.29D+00 RLast= 3.56D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1
 ITU=  1  0  0  1  0
     Eigenvalues ---    0.00173   0.00233   0.00618   0.00946   0.00953
     Eigenvalues ---    0.01160   0.01280   0.01344   0.01728   0.01780
     Eigenvalues ---    0.01799   0.01944   0.02030   0.02141   0.02712
     Eigenvalues ---    0.02834   0.03521   0.04147   0.04504   0.05722
     Eigenvalues ---    0.05982   0.06809   0.06903   0.07167   0.07372
     Eigenvalues ---    0.08284   0.08650   0.08945   0.09600   0.10189
     Eigenvalues ---    0.11115   0.11648   0.11808   0.13563   0.14147
     Eigenvalues ---    0.15550   0.15917   0.15998   0.16021   0.16030
     Eigenvalues ---    0.16197   0.16301   0.17901   0.18065   0.19182
     Eigenvalues ---    0.20285   0.21978   0.22504   0.23031   0.24707
     Eigenvalues ---    0.24887   0.26524   0.27912   0.30469   0.31411
     Eigenvalues ---    0.31720   0.31890   0.31925   0.32054   0.33272
     Eigenvalues ---    0.33476   0.35007   0.35015   0.35482   0.35529
     Eigenvalues ---    0.35801   0.36282   0.36348   0.37219   0.37237
     Eigenvalues ---    0.37309   0.37915   0.39034   0.40600   0.42481
     Eigenvalues ---    0.45145   0.52065   0.61298
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22
 RFO step:  Lambda=-7.54825578D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.56198   -0.66767   -0.06854    0.17423
 Iteration  1 RMS(Cart)=  0.02192419 RMS(Int)=  0.00052830
 Iteration  2 RMS(Cart)=  0.00039545 RMS(Int)=  0.00044786
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00044786
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55948  -0.00009  -0.00027   0.00059   0.00032   2.55980
    R2        2.06136   0.00007  -0.00039   0.00036  -0.00003   2.06133
    R3        2.97053  -0.00008   0.00194  -0.00122   0.00066   2.97119
    R4        2.78302   0.00030  -0.00159   0.00055  -0.00100   2.78203
    R5        2.06183  -0.00001   0.00017  -0.00009   0.00008   2.06191
    R6        2.55792  -0.00036   0.00044  -0.00102  -0.00055   2.55737
    R7        2.06125   0.00005   0.00004  -0.00002   0.00001   2.06126
    R8        2.06180   0.00011  -0.00023   0.00039   0.00016   2.06196
    R9        2.96640   0.00095  -0.00013   0.00200   0.00185   2.96825
   R10        2.75647   0.00042   0.00124   0.00114   0.00237   2.75884
   R11        2.75567   0.00031   0.00754  -0.00243   0.00501   2.76068
   R12        2.68993  -0.00333  -0.00765  -0.00282  -0.01068   2.67925
   R13        2.76358  -0.00012   0.00091  -0.00145  -0.00119   2.76239
   R14        2.75639  -0.00077  -0.00301   0.00063  -0.00247   2.75392
   R15        2.67339   0.00179   0.00095   0.00162   0.00300   2.67639
   R16        2.07453   0.00024   0.00303  -0.00073   0.00258   2.07711
   R17        2.05612   0.00007  -0.00107   0.00095  -0.00012   2.05600
   R18        2.07771   0.00007  -0.00034  -0.00006  -0.00040   2.07731
   R19        9.76797   0.00047  -0.04485  -0.00202  -0.04501   9.72295
   R20        8.14661  -0.00156  -0.06222  -0.02313  -0.08655   8.06006
   R21        2.05675   0.00012   0.00004   0.00001   0.00005   2.05680
   R22        2.08148  -0.00105  -0.00161  -0.00119  -0.00306   2.07841
   R23        2.07606   0.00054  -0.00063   0.00126   0.00062   2.07668
   R24        6.02955   0.00002  -0.03435  -0.01336  -0.04843   5.98112
   R25        2.07809  -0.00005  -0.00054   0.00013  -0.00041   2.07769
   R26        2.07660  -0.00005  -0.00057  -0.00017  -0.00074   2.07586
   R27        2.05615   0.00018  -0.00018   0.00043   0.00025   2.05640
   R28        2.05396   0.00124  -0.00001   0.00240   0.00147   2.05543
   R29        2.07829   0.00010  -0.00212   0.00077  -0.00146   2.07683
   R30        2.07596  -0.00006  -0.00294   0.00090  -0.00204   2.07392
   R31        3.24998   0.00079   0.00283   0.00214   0.00491   3.25489
    A1        2.02529  -0.00036  -0.00445   0.00036  -0.00407   2.02122
    A2        2.07417   0.00037   0.00094   0.00127   0.00204   2.07621
    A3        2.17441  -0.00001   0.00296  -0.00056   0.00245   2.17686
    A4        2.18272   0.00021  -0.00026   0.00076   0.00049   2.18321
    A5        2.09025  -0.00008  -0.00045  -0.00034  -0.00079   2.08946
    A6        2.00949  -0.00013   0.00084  -0.00032   0.00051   2.01000
    A7        2.17680   0.00002  -0.00108  -0.00004  -0.00108   2.17572
    A8        2.01160  -0.00001   0.00088   0.00039   0.00124   2.01284
    A9        2.09456  -0.00001   0.00012  -0.00035  -0.00026   2.09430
   A10        2.02871   0.00003  -0.00248   0.00066  -0.00171   2.02700
   A11        2.07317  -0.00039   0.00215  -0.00182   0.00039   2.07356
   A12        2.17665   0.00035  -0.00001   0.00107   0.00120   2.17785
   A13        1.93963   0.00001  -0.00161  -0.00074  -0.00179   1.93784
   A14        2.17734  -0.00008  -0.00067  -0.00041  -0.00039   2.17695
   A15        2.16105   0.00008  -0.00001   0.00162   0.00151   2.16256
   A16        1.93787  -0.00007   0.00166  -0.00046   0.00010   1.93797
   A17        2.16965   0.00113   0.00294   0.00380   0.00635   2.17600
   A18        2.16613  -0.00106  -0.00308  -0.00264  -0.00444   2.16169
   A19        1.93057   0.00052  -0.00210   0.00199  -0.00038   1.93019
   A20        1.93921  -0.00014  -0.00196   0.00158  -0.00041   1.93880
   A21        1.93436   0.00017   0.00202  -0.00020   0.00203   1.93639
   A22        1.89827  -0.00042  -0.00001  -0.00293  -0.00303   1.89524
   A23        1.87122  -0.00028  -0.00063  -0.00051  -0.00089   1.87033
   A24        1.88823   0.00013   0.00273  -0.00009   0.00262   1.89085
   A25        1.28835  -0.00036   0.01172   0.00106   0.01329   1.30163
   A26        1.34721  -0.00054   0.01279   0.00235   0.01559   1.36280
   A27        1.92609   0.00014  -0.00197   0.00150  -0.00032   1.92577
   A28        1.94944  -0.00069  -0.00293  -0.00066  -0.00364   1.94581
   A29        1.92566   0.00025   0.00232   0.00003   0.00223   1.92790
   A30        1.90170   0.00035   0.00424  -0.00129   0.00329   1.90498
   A31        1.88916  -0.00011  -0.00134   0.00048  -0.00086   1.88830
   A32        1.86993   0.00008  -0.00020  -0.00009  -0.00061   1.86932
   A33        1.42433   0.00036   0.00097   0.01224   0.01372   1.43805
   A34        1.94654  -0.00010  -0.00023  -0.00037  -0.00059   1.94595
   A35        1.92570   0.00000   0.00065  -0.00116  -0.00052   1.92519
   A36        1.93923  -0.00010   0.00068  -0.00094  -0.00026   1.93898
   A37        1.87085   0.00015   0.00015   0.00163   0.00178   1.87263
   A38        1.89216   0.00010  -0.00057   0.00120   0.00064   1.89279
   A39        1.88695  -0.00003  -0.00076  -0.00023  -0.00098   1.88597
   A40        1.64855   0.00040   0.00977   0.00105   0.01030   1.65885
   A41        1.93647  -0.00076  -0.00610  -0.00209  -0.00784   1.92863
   A42        1.95320   0.00052  -0.00156   0.00110  -0.00076   1.95243
   A43        1.91897  -0.00001  -0.00091   0.00049   0.00071   1.91967
   A44        1.55747   0.00020   0.00108   0.01540   0.01716   1.57462
   A45        2.47184  -0.00055  -0.01761  -0.01145  -0.02677   2.44507
   A46        1.89700   0.00020   0.00003   0.00233   0.00256   1.89956
   A47        1.88264   0.00034   0.00244   0.00166   0.00324   1.88588
   A48        1.87310  -0.00029   0.00673  -0.00348   0.00259   1.87569
   A49        1.70152  -0.00068  -0.00169  -0.01847  -0.02000   1.68153
   A50        2.09256   0.00042  -0.00039   0.00114   0.00085   2.09341
   A51        1.95620  -0.00064  -0.00250  -0.00200  -0.00430   1.95190
   A52        2.23054   0.00021   0.00389   0.00089   0.00438   2.23491
   A53        2.10028  -0.00075  -0.00285  -0.00125  -0.00464   2.09564
   A54        1.96814   0.00039  -0.00115   0.00155   0.00021   1.96835
   A55        2.19572   0.00038   0.00643  -0.00014   0.00682   2.20254
    D1        3.08781  -0.00001  -0.00045   0.00514   0.00457   3.09238
    D2       -0.01083  -0.00006  -0.00423   0.00228  -0.00199  -0.01282
    D3        0.08574   0.00003   0.00399  -0.00282   0.00117   0.08691
    D4       -3.01290  -0.00002   0.00021  -0.00568  -0.00539  -3.01829
    D5        2.64283  -0.00002   0.00411   0.00370   0.00753   2.65036
    D6       -0.41129   0.00007  -0.00680   0.00323  -0.00376  -0.41505
    D7       -0.34641   0.00005   0.00956  -0.00508   0.00437  -0.34204
    D8        2.88267   0.00014  -0.00135  -0.00555  -0.00693   2.87574
    D9        0.12299   0.00002   0.00407  -0.00124   0.00294   0.12592
   D10       -3.04165  -0.00004  -0.00023  -0.00124  -0.00142  -3.04307
   D11       -3.05979   0.00007   0.00766   0.00149   0.00920  -3.05059
   D12        0.05876   0.00001   0.00336   0.00150   0.00484   0.06360
   D13        3.11585  -0.00004  -0.00738   0.00431  -0.00321   3.11264
   D14        0.07290   0.00004  -0.00720   0.00509  -0.00204   0.07085
   D15       -0.00168   0.00003  -0.00289   0.00430   0.00133  -0.00036
   D16       -3.04463   0.00010  -0.00271   0.00508   0.00249  -3.04214
   D17        2.54232   0.00002   0.01571  -0.00392   0.01152   2.55384
   D18       -0.40261  -0.00015   0.00296  -0.00474  -0.00191  -0.40451
   D19       -0.49160   0.00013   0.01616  -0.00302   0.01297  -0.47863
   D20        2.84666  -0.00005   0.00341  -0.00384  -0.00045   2.84620
   D21        1.13282   0.00006   0.01313   0.01673   0.02977   1.16259
   D22       -0.94440  -0.00006   0.01266   0.01569   0.02825  -0.91614
   D23       -3.03707   0.00004   0.01274   0.01736   0.02999  -3.00708
   D24       -1.90303  -0.00007   0.02439   0.01181   0.03630  -1.86673
   D25        2.30294  -0.00019   0.02391   0.01077   0.03478   2.33772
   D26        0.21026  -0.00009   0.02399   0.01243   0.03652   0.24679
   D27        2.87149   0.00002   0.02896   0.00056   0.03000   2.90149
   D28       -2.87726  -0.00032   0.01854  -0.01433   0.00458  -2.87267
   D29        1.28376  -0.00040   0.02401  -0.01660   0.00735   1.29111
   D30       -0.79611  -0.00037   0.01719  -0.01326   0.00412  -0.79198
   D31       -0.37468   0.00013   0.01773   0.00528   0.02340  -0.35128
   D32        0.15977  -0.00020   0.00731  -0.00960  -0.00202   0.15775
   D33       -1.96240  -0.00029   0.01278  -0.01188   0.00075  -1.96165
   D34        2.24092  -0.00026   0.00596  -0.00854  -0.00248   2.23844
   D35        0.18727  -0.00018  -0.03074   0.00002  -0.03019   0.15708
   D36       -3.05697  -0.00033  -0.01836   0.00042  -0.01739  -3.07435
   D37       -2.83555  -0.00032  -0.01771  -0.00535  -0.02263  -2.85818
   D38        0.20340  -0.00047  -0.00532  -0.00495  -0.00983   0.19357
   D39       -0.92185  -0.00025  -0.01199  -0.00484  -0.01714  -0.93899
   D40       -3.03199   0.00002  -0.00934  -0.00353  -0.01279  -3.04478
   D41        1.15119  -0.00016  -0.01289  -0.00433  -0.01720   1.13399
   D42        2.36271  -0.00011  -0.02233  -0.00973  -0.03257   2.33013
   D43        0.25257   0.00017  -0.01967  -0.00842  -0.02823   0.22434
   D44       -1.84744  -0.00001  -0.02322  -0.00923  -0.03263  -1.88007
   D45       -3.02209   0.00004  -0.00311   0.01295   0.00979  -3.01230
   D46        1.14277  -0.00004  -0.00515   0.01400   0.00830   1.15107
   D47       -0.93514   0.00015  -0.00455   0.01453   0.00994  -0.92520
   D48       -0.02312   0.00011   0.00791   0.01847   0.02613   0.00301
   D49       -2.14144   0.00003   0.00587   0.01951   0.02463  -2.11681
   D50        2.06383   0.00022   0.00648   0.02004   0.02627   2.09011
   D51        0.06166   0.00016   0.01216  -0.00050   0.01203   0.07369
   D52        2.97922   0.00034   0.02542   0.00060   0.02634   3.00556
   D53       -2.91862   0.00021  -0.00008  -0.00629  -0.00585  -2.92447
   D54       -0.00106   0.00039   0.01319  -0.00519   0.00846   0.00740
   D55       -0.17693   0.00019   0.00270   0.00584   0.00889  -0.16804
   D56       -0.30983   0.00015   0.00655   0.00923   0.01608  -0.29375
   D57        1.95736   0.00007  -0.00099   0.00714   0.00615   1.96351
   D58        1.82445   0.00003   0.00285   0.01053   0.01335   1.83780
   D59       -2.28789  -0.00014   0.00188   0.00524   0.00719  -2.28070
   D60       -2.42079  -0.00018   0.00572   0.00863   0.01438  -2.40640
   D61        0.14192  -0.00020  -0.03210  -0.01261  -0.04530   0.09662
   D62        2.09526   0.00034  -0.03493  -0.01028  -0.04427   2.05099
   D63       -2.13599  -0.00022  -0.03280  -0.00188  -0.03329  -2.16928
   D64        1.79830   0.00034   0.00542   0.00388   0.00964   1.80794
   D65       -0.33410   0.00037   0.00693   0.00330   0.01019  -0.32391
   D66       -2.37422   0.00028   0.00643   0.00346   0.00982  -2.36440
   D67       -1.16333   0.00005  -0.02349  -0.01006  -0.03364  -1.19697
   D68        1.61208   0.00011   0.01352   0.01150   0.02557   1.63766
   D69       -0.03716  -0.00041   0.00270   0.00415   0.00758  -0.02958
   D70       -0.53264   0.00058   0.02228   0.01179   0.03421  -0.49843
   D71       -2.56437   0.00022   0.01586   0.01049   0.02768  -2.53669
   D72        0.55528   0.00003   0.00290   0.00065   0.00374   0.55902
   D73       -2.37684  -0.00001  -0.00923  -0.00009  -0.00906  -2.38590
   D74       -2.49030   0.00012  -0.00886   0.00014  -0.00842  -2.49872
   D75        0.86076   0.00008  -0.02099  -0.00060  -0.02122   0.83954
         Item               Value     Threshold  Converged?
 Maximum Force            0.003332     0.000450     NO 
 RMS     Force            0.000460     0.000300     NO 
 Maximum Displacement     0.085318     0.001800     NO 
 RMS     Displacement     0.021899     0.001200     NO 
 Predicted change in Energy=-1.404585D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.072498   -0.488912    0.436719
      2          6           0        0.088988   -0.035518    1.713068
      3          6           0        1.267668   -0.033104    2.595131
      4          6           0        2.522563   -0.354655    2.203641
      5          1           0       -0.896335   -0.463300   -0.063852
      6          1           0       -0.831300    0.334820    2.167443
      7          1           0        1.080423    0.279324    3.623292
      8          1           0        3.298510   -0.278929    2.967027
      9          7           0        1.248061   -2.149095   -1.166228
     10          7           0        4.022209   -0.319132    0.093602
     11          6           0        5.156583    0.256974    0.813422
     12          1           0        6.089181   -0.256270    0.539564
     13          1           0        5.019218    0.175891    1.889656
     14          6           0        4.264604   -0.328378   -1.343382
     15          1           0        3.366997   -0.636222   -1.876462
     16          1           0        5.091037   -1.004066   -1.608183
     17          6           0        0.014488   -2.463466   -1.880947
     18          1           0       -0.397670   -3.432902   -1.566080
     19          1           0        0.204808   -2.524851   -2.961091
     20          1           0        5.284376    1.318998    0.560124
     21          1           0        4.543533    0.675644   -1.692370
     22          1           0       -0.740631   -1.697789   -1.714460
     23          6           0        2.316645   -3.075597   -1.532174
     24          1           0        3.133817   -3.016357   -0.816784
     25          1           0        2.709779   -2.870401   -2.537740
     26          1           0        1.937218   -4.105388   -1.530583
     27          5           0        1.363453   -1.172257   -0.145139
     28          5           0        2.785045   -0.669511    0.687343
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354587   0.000000
     3  C    2.508971   1.472185   0.000000
     4  C    3.023715   2.502957   1.353299   0.000000
     5  H    1.090808   2.076368   3.455165   4.103923   0.000000
     6  H    2.119149   1.091117   2.173466   3.424190   2.370633
     7  H    3.429336   2.175092   1.090774   2.120638   4.249010
     8  H    4.105327   3.454373   2.079196   1.091140   5.178507
     9  N    2.589903   3.755131   4.315742   4.024970   2.942035
    10  N    3.968220   4.263020   3.731884   2.588912   4.923174
    11  C    5.152298   5.155136   4.287457   3.040536   6.158426
    12  H    6.022057   6.117856   5.246155   3.936953   7.014585
    13  H    5.198368   4.937919   3.823022   2.571644   6.262469
    14  C    4.557224   5.182994   4.957892   3.951806   5.318900
    15  H    4.028180   4.898053   4.976553   4.176074   4.635888
    16  H    5.443597   6.081882   5.764439   4.642068   6.206932
    17  C    3.045292   4.337906   5.245226   5.236543   2.851683
    18  H    3.591565   4.746774   5.625625   5.675752   3.365099
    19  H    3.963290   5.296977   6.181430   6.062688   3.722433
    20  H    5.517920   5.491452   4.701422   3.623517   6.462748
    21  H    5.087176   5.652056   5.442084   4.508296   5.791496
    22  H    2.598102   3.898636   5.037561   5.272946   2.067055
    23  C    3.950149   4.973543   5.233714   4.626255   4.393553
    24  H    4.163043   4.955455   4.901374   4.072008   4.829817
    25  H    4.634020   5.742341   6.039561   5.370728   4.991825
    26  H    4.519553   5.522778   5.835522   5.324947   4.842017
    27  B    1.572286   2.523761   2.969162   2.743861   2.369782
    28  B    2.730080   2.953435   2.519345   1.570729   3.762894
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.403593   0.000000
     8  H    4.251041   2.379547   0.000000
     9  N    4.648327   5.372600   4.978520   0.000000
    10  N    5.318366   4.633678   2.963432   3.554129   0.000000
    11  C    6.139558   4.950854   2.894415   4.998472   1.461795
    12  H    7.133893   5.906259   3.698774   5.470736   2.115469
    13  H    5.859265   4.304684   2.080487   5.381971   2.113028
    14  C    6.223662   5.930950   4.417625   3.527878   1.457313
    15  H    5.909466   6.026106   4.857133   2.698723   2.100238
    16  H    7.149968   6.715687   4.967043   4.034213   2.123111
    17  C    4.993518   6.241455   6.249789   1.459916   4.955688
    18  H    5.321932   6.549425   6.645175   2.125200   5.655567
    19  H    5.962642   7.210007   7.053917   2.109763   5.363664
    20  H    6.399498   5.304446   3.505740   5.594622   2.119947
    21  H    6.625945   6.356608   4.916429   4.372197   2.109752
    22  H    4.382795   5.976354   6.343827   2.111665   5.277729
    23  C    5.935290   6.273960   5.387784   1.460888   3.626319
    24  H    5.988168   5.898493   4.673099   2.104835   2.982124
    25  H    6.704582   7.108719   6.112674   2.130245   3.892994
    26  H    6.407460   6.820721   6.059984   2.105891   4.617456
    27  B    3.526508   4.048242   3.772010   1.417798   2.802464
    28  B    4.034517   3.525028   2.369211   2.826166   1.416287
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.099162   0.000000
    13  H    1.087990   1.776044   0.000000
    14  C    2.406256   2.622931   3.358015   0.000000
    15  H    3.351999   3.659485   4.192017   1.088412   0.000000
    16  H    2.731060   2.483608   3.692199   1.099848   1.783143
    17  C    6.411050   6.901630   6.799337   4.786551   3.818136
    18  H    7.080038   7.523561   7.369408   5.605753   4.700051
    19  H    6.819500   7.212967   7.348626   4.891157   3.839633
    20  H    1.099266   1.769068   1.773319   2.716085   3.665539
    21  H    2.613448   2.870370   3.647868   1.098933   1.771755
    22  H    6.707341   7.335184   7.048134   5.202438   4.245678
    23  C    4.967202   5.145166   5.439209   3.373040   2.678120
    24  H    4.178977   4.265200   4.590207   2.963311   2.615786
    25  H    5.195922   5.265343   5.849379   3.210273   2.420905
    26  H    5.906681   6.028269   6.286980   4.440448   3.768159
    27  B    4.165258   4.862135   4.395738   3.250322   2.701667
    28  B    2.549208   3.333155   2.674283   2.535609   2.629235
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.289197   0.000000
    18  H    6.002243   1.099464   0.000000
    19  H    5.293239   1.098500   1.770196   0.000000
    20  H    3.183639   6.930915   7.706292   7.278471   0.000000
    21  H    1.768693   5.513785   6.427409   5.538714   2.456925
    22  H    5.873746   1.088201   1.774895   1.769739   7.111641
    23  C    3.463274   2.407546   2.737942   2.608636   5.700666
    24  H    2.916562   3.341908   3.634056   3.663158   5.031508
    25  H    3.165071   2.803849   3.304054   2.563885   5.811744
    26  H    4.423889   2.552558   2.430062   2.746942   6.708091
    27  B    4.007951   2.549502   3.198616   3.331900   4.698657
    28  B    3.270928   4.182150   4.779531   4.838489   3.196405
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.792759   0.000000
    23  C    4.365374   3.358350   0.000000
    24  H    4.047816   4.189963   1.087687   0.000000
    25  H    4.080653   3.736058   1.099009   1.778427   0.000000
    26  H    5.447689   3.605720   1.097469   1.768432   1.770991
    27  B    3.990184   2.676961   2.540697   2.643104   3.228130
    28  B    3.250347   4.388212   3.306797   2.809222   3.905220
                   26         27         28
    26  H    0.000000
    27  B    3.294225   0.000000
    28  B    4.176513   1.722412   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.222039    1.677684   -0.635631
      2          6           0       -0.420936    2.731053   -0.346575
      3          6           0        0.871761    2.644366    0.352529
      4          6           0        1.495856    1.487901    0.675814
      5          1           0       -2.170450    1.920323   -1.116781
      6          1           0       -0.739919    3.741083   -0.608538
      7          1           0        1.340128    3.600978    0.587720
      8          1           0        2.464095    1.585852    1.169276
      9          7           0       -1.834147   -0.711845    0.153717
     10          7           0        1.699211   -0.961462   -0.137657
     11          6           0        3.155220   -0.966485   -0.007823
     12          1           0        3.497626   -1.895837    0.468854
     13          1           0        3.497863   -0.123868    0.589099
     14          6           0        1.231147   -2.158240   -0.824972
     15          1           0        0.165157   -2.083319   -1.031589
     16          1           0        1.420644   -3.064157   -0.230776
     17          6           0       -3.239906   -0.563259   -0.211142
     18          1           0       -3.866952   -0.370710    0.671219
     19          1           0       -3.611202   -1.484201   -0.680936
     20          1           0        3.637894   -0.910780   -0.993880
     21          1           0        1.758038   -2.282873   -1.781270
     22          1           0       -3.377256    0.254155   -0.916231
     23          6           0       -1.624610   -1.916178    0.953637
     24          1           0       -0.654490   -1.883527    1.444415
     25          1           0       -1.682980   -2.828248    0.343275
     26          1           0       -2.396416   -1.989617    1.730400
     27          5           0       -0.826675    0.252016   -0.103425
     28          5           0        0.863437    0.129353    0.205085
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0218158      0.8283981      0.5033437
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       659.8327153818 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989130.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.749328037     A.U. after   10 cycles
             Convg  =    0.5842D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000282414    0.000081903    0.000966475
      2        6          -0.000598424    0.000109163   -0.000669467
      3        6           0.000487025   -0.000034541    0.000023549
      4        6           0.000083968    0.000081848    0.000882770
      5        1          -0.000063128   -0.000195385   -0.000154758
      6        1           0.000054894   -0.000001605    0.000054912
      7        1          -0.000099862    0.000025835    0.000025053
      8        1           0.000056011    0.000032174   -0.000023866
      9        7           0.000414520   -0.001769174    0.000458999
     10        7           0.000969034    0.000183467    0.000476407
     11        6          -0.000239053   -0.000853862   -0.001151638
     12        1          -0.000562805   -0.000271843    0.000373589
     13        1           0.000103838    0.000012260    0.000106593
     14        6          -0.000243249   -0.000005624    0.000021882
     15        1          -0.000029571   -0.000032586   -0.000040643
     16        1          -0.000102793   -0.000195366    0.000025760
     17        6           0.000045337    0.000139122   -0.000477523
     18        1           0.000081818   -0.000040498   -0.000032015
     19        1           0.000038810    0.000164152   -0.000012059
     20        1           0.000097815    0.000128767    0.000070032
     21        1           0.000065167    0.000316161   -0.000146124
     22        1          -0.000083112    0.000030106    0.000135493
     23        6          -0.001375531    0.001705931    0.000317458
     24        1           0.001643035    0.001362797    0.000740958
     25        1          -0.000282044   -0.000694086   -0.000918375
     26        1           0.000277525   -0.000604653    0.000177838
     27        5          -0.000337727    0.001055486   -0.001373626
     28        5          -0.000683910   -0.000729947    0.000142328
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001769174 RMS     0.000566342

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001231269 RMS     0.000249749
 Search for a local minimum.
 Step number  26 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   24   25   26
 DE= -2.16D-04 DEPred=-1.40D-04 R= 1.54D+00
 SS=  1.41D+00  RLast= 2.06D-01 DXNew= 5.0454D+00 6.1846D-01
 Trust test= 1.54D+00 RLast= 2.06D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1
 ITU=  1  1  0  0  1  0
     Eigenvalues ---    0.00152   0.00242   0.00601   0.00889   0.00990
     Eigenvalues ---    0.01139   0.01258   0.01281   0.01717   0.01761
     Eigenvalues ---    0.01798   0.01943   0.02034   0.02143   0.02703
     Eigenvalues ---    0.02840   0.03308   0.04273   0.04444   0.05705
     Eigenvalues ---    0.05989   0.06840   0.06909   0.07170   0.07378
     Eigenvalues ---    0.07840   0.08333   0.08968   0.09583   0.10035
     Eigenvalues ---    0.11104   0.11647   0.11781   0.13557   0.13780
     Eigenvalues ---    0.15752   0.15919   0.15999   0.16015   0.16031
     Eigenvalues ---    0.16195   0.16361   0.17748   0.17975   0.19162
     Eigenvalues ---    0.20312   0.21966   0.22510   0.22830   0.24700
     Eigenvalues ---    0.24890   0.26313   0.28024   0.30361   0.31345
     Eigenvalues ---    0.31731   0.31885   0.31923   0.32076   0.33056
     Eigenvalues ---    0.33321   0.35008   0.35016   0.35477   0.35529
     Eigenvalues ---    0.35798   0.36266   0.36854   0.37236   0.37257
     Eigenvalues ---    0.37704   0.37976   0.39101   0.40598   0.42480
     Eigenvalues ---    0.46026   0.54089   0.61880
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-3.17557170D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.79641   -0.91507    0.02846    0.14845   -0.05825
 Iteration  1 RMS(Cart)=  0.01881461 RMS(Int)=  0.00026056
 Iteration  2 RMS(Cart)=  0.00026370 RMS(Int)=  0.00014732
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00014732
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55980  -0.00030   0.00016  -0.00076  -0.00060   2.55920
    R2        2.06133   0.00012   0.00012   0.00012   0.00024   2.06157
    R3        2.97119   0.00005   0.00034   0.00073   0.00106   2.97226
    R4        2.78203   0.00052  -0.00018   0.00012  -0.00004   2.78198
    R5        2.06191  -0.00002   0.00000  -0.00001  -0.00001   2.06191
    R6        2.55737  -0.00001  -0.00053   0.00108   0.00057   2.55793
    R7        2.06126   0.00005   0.00004   0.00009   0.00013   2.06139
    R8        2.06196   0.00003   0.00020  -0.00025  -0.00005   2.06191
    R9        2.96825   0.00062   0.00177   0.00015   0.00192   2.97016
   R10        2.75884   0.00006   0.00163   0.00013   0.00176   2.76060
   R11        2.76068  -0.00083   0.00175  -0.00109   0.00067   2.76135
   R12        2.67925   0.00027  -0.00668  -0.00062  -0.00725   2.67200
   R13        2.76239  -0.00023  -0.00115  -0.00097  -0.00187   2.76052
   R14        2.75392   0.00020  -0.00135   0.00102  -0.00029   2.75363
   R15        2.67639   0.00071   0.00250  -0.00065   0.00191   2.67830
   R16        2.07711  -0.00039   0.00119  -0.00046   0.00069   2.07781
   R17        2.05600   0.00009   0.00019   0.00006   0.00026   2.05626
   R18        2.07731   0.00012  -0.00016  -0.00005  -0.00021   2.07710
   R19        9.72295   0.00022  -0.02399  -0.03727  -0.06213   9.66082
   R20        8.06006  -0.00123  -0.04967  -0.05442  -0.10351   7.95655
   R21        2.05680   0.00005   0.00017  -0.00018  -0.00002   2.05678
   R22        2.07841   0.00001  -0.00211   0.00110  -0.00093   2.07748
   R23        2.07668   0.00035   0.00091  -0.00024   0.00066   2.07735
   R24        5.98112  -0.00007  -0.02767  -0.02992  -0.05736   5.92375
   R25        2.07769  -0.00001  -0.00017  -0.00022  -0.00038   2.07730
   R26        2.07586   0.00001  -0.00037  -0.00016  -0.00054   2.07533
   R27        2.05640   0.00010   0.00031  -0.00011   0.00021   2.05661
   R28        2.05543   0.00087   0.00125   0.00047   0.00222   2.05765
   R29        2.07683   0.00047  -0.00028  -0.00015  -0.00040   2.07643
   R30        2.07392   0.00047  -0.00069   0.00064  -0.00006   2.07386
   R31        3.25489   0.00030   0.00319  -0.00032   0.00289   3.25778
    A1        2.02122   0.00004  -0.00250   0.00038  -0.00208   2.01914
    A2        2.07621   0.00028   0.00109   0.00051   0.00161   2.07782
    A3        2.17686  -0.00032   0.00111  -0.00097   0.00016   2.17702
    A4        2.18321  -0.00002   0.00077  -0.00047   0.00031   2.18351
    A5        2.08946   0.00009  -0.00066   0.00034  -0.00032   2.08913
    A6        2.01000  -0.00007  -0.00003   0.00001  -0.00002   2.00998
    A7        2.17572   0.00011  -0.00031   0.00064   0.00034   2.17606
    A8        2.01284  -0.00015   0.00056  -0.00085  -0.00030   2.01254
    A9        2.09430   0.00004  -0.00031   0.00030  -0.00001   2.09429
   A10        2.02700   0.00020  -0.00062   0.00059  -0.00005   2.02695
   A11        2.07356  -0.00031  -0.00095  -0.00029  -0.00128   2.07228
   A12        2.17785   0.00010   0.00146  -0.00031   0.00113   2.17898
   A13        1.93784   0.00002  -0.00069   0.00045  -0.00018   1.93766
   A14        2.17695  -0.00002  -0.00020   0.00005  -0.00008   2.17687
   A15        2.16256   0.00002   0.00104  -0.00045   0.00051   2.16308
   A16        1.93797   0.00005  -0.00049   0.00077   0.00066   1.93863
   A17        2.17600   0.00025   0.00509   0.00022   0.00523   2.18124
   A18        2.16169  -0.00031  -0.00372  -0.00055  -0.00456   2.15712
   A19        1.93019   0.00051   0.00064   0.00083   0.00146   1.93165
   A20        1.93880  -0.00009   0.00011   0.00001  -0.00004   1.93876
   A21        1.93639  -0.00002   0.00164  -0.00033   0.00146   1.93785
   A22        1.89524  -0.00029  -0.00281  -0.00060  -0.00335   1.89189
   A23        1.87033  -0.00014  -0.00092   0.00059  -0.00038   1.86995
   A24        1.89085   0.00001   0.00125  -0.00052   0.00072   1.89157
   A25        1.30163  -0.00035   0.00673   0.00506   0.01158   1.31322
   A26        1.36280  -0.00037   0.00743   0.00633   0.01333   1.37612
   A27        1.92577   0.00009   0.00011   0.00020   0.00031   1.92608
   A28        1.94581  -0.00016  -0.00261   0.00064  -0.00196   1.94384
   A29        1.92790   0.00002   0.00147  -0.00087   0.00061   1.92851
   A30        1.90498   0.00002   0.00182  -0.00046   0.00125   1.90623
   A31        1.88830  -0.00003  -0.00026  -0.00045  -0.00071   1.88759
   A32        1.86932   0.00006  -0.00048   0.00092   0.00054   1.86986
   A33        1.43805   0.00026   0.00958   0.00830   0.01777   1.45582
   A34        1.94595  -0.00003  -0.00058  -0.00021  -0.00079   1.94516
   A35        1.92519  -0.00008  -0.00044  -0.00066  -0.00111   1.92408
   A36        1.93898  -0.00005  -0.00052   0.00047  -0.00005   1.93893
   A37        1.87263   0.00008   0.00152  -0.00008   0.00144   1.87407
   A38        1.89279   0.00003   0.00068  -0.00021   0.00047   1.89327
   A39        1.88597   0.00004  -0.00057   0.00070   0.00013   1.88610
   A40        1.65885   0.00031   0.00575   0.00759   0.01327   1.67212
   A41        1.92863  -0.00002  -0.00508   0.00199  -0.00317   1.92546
   A42        1.95243   0.00020   0.00075  -0.00175  -0.00113   1.95131
   A43        1.91967   0.00004   0.00057   0.00031   0.00073   1.92041
   A44        1.57462   0.00039   0.01151   0.00774   0.01930   1.59392
   A45        2.44507  -0.00048  -0.01502  -0.01352  -0.02924   2.41583
   A46        1.89956  -0.00004   0.00223  -0.00037   0.00183   1.90139
   A47        1.88588   0.00012   0.00200  -0.00079   0.00146   1.88734
   A48        1.87569  -0.00031  -0.00028   0.00059   0.00048   1.87618
   A49        1.68153  -0.00046  -0.01409  -0.00464  -0.01863   1.66290
   A50        2.09341   0.00033   0.00127   0.00101   0.00238   2.09578
   A51        1.95190  -0.00020  -0.00288   0.00071  -0.00217   1.94973
   A52        2.23491  -0.00016   0.00200  -0.00235  -0.00041   2.23450
   A53        2.09564  -0.00013  -0.00292   0.00040  -0.00242   2.09322
   A54        1.96835   0.00022   0.00095   0.00025   0.00122   1.96956
   A55        2.20254  -0.00009   0.00287  -0.00005   0.00273   2.20527
    D1        3.09238  -0.00013  -0.00202  -0.00250  -0.00450   3.08788
    D2       -0.01282  -0.00005  -0.00500   0.00173  -0.00326  -0.01608
    D3        0.08691  -0.00012  -0.00033  -0.00181  -0.00214   0.08477
    D4       -3.01829  -0.00005  -0.00332   0.00242  -0.00091  -3.01920
    D5        2.65036  -0.00014   0.00456  -0.00532  -0.00072   2.64964
    D6       -0.41505   0.00023  -0.00097   0.00282   0.00185  -0.41320
    D7       -0.34204  -0.00017   0.00669  -0.00469   0.00204  -0.34000
    D8        2.87574   0.00021   0.00117   0.00344   0.00461   2.88035
    D9        0.12592  -0.00002   0.00127   0.00020   0.00146   0.12738
   D10       -3.04307   0.00003  -0.00139   0.00384   0.00245  -3.04062
   D11       -3.05059  -0.00008   0.00412  -0.00385   0.00027  -3.05032
   D12        0.06360  -0.00004   0.00146  -0.00021   0.00125   0.06486
   D13        3.11264   0.00001  -0.00142  -0.00029  -0.00169   3.11095
   D14        0.07085   0.00006   0.00043  -0.00014   0.00029   0.07114
   D15       -0.00036  -0.00003   0.00134  -0.00407  -0.00271  -0.00307
   D16       -3.04214   0.00001   0.00320  -0.00392  -0.00074  -3.04288
   D17        2.55384  -0.00004   0.00301   0.00470   0.00775   2.56159
   D18       -0.40451   0.00001  -0.00254   0.00146  -0.00109  -0.40560
   D19       -0.47863   0.00001   0.00515   0.00481   0.01001  -0.46862
   D20        2.84620   0.00006  -0.00040   0.00157   0.00116   2.84737
   D21        1.16259  -0.00004   0.01704  -0.00214   0.01492   1.17751
   D22       -0.91614  -0.00007   0.01581  -0.00147   0.01435  -0.90179
   D23       -3.00708  -0.00005   0.01715  -0.00221   0.01495  -2.99213
   D24       -1.86673  -0.00017   0.01502  -0.00256   0.01245  -1.85428
   D25        2.33772  -0.00020   0.01378  -0.00189   0.01188   2.34961
   D26        0.24679  -0.00018   0.01512  -0.00263   0.01248   0.25927
   D27        2.90149   0.00004   0.01105   0.01183   0.02303   2.92452
   D28       -2.87267  -0.00046  -0.00391   0.00029  -0.00378  -2.87646
   D29        1.29111  -0.00053  -0.00378   0.00056  -0.00314   1.28797
   D30       -0.79198  -0.00030  -0.00428   0.00074  -0.00350  -0.79549
   D31       -0.35128   0.00016   0.01296   0.01229   0.02543  -0.32584
   D32        0.15775  -0.00033  -0.00201   0.00074  -0.00138   0.15636
   D33       -1.96165  -0.00041  -0.00187   0.00101  -0.00074  -1.96239
   D34        2.23844  -0.00018  -0.00237   0.00120  -0.00110   2.23733
   D35        0.15708   0.00012  -0.01185  -0.00217  -0.01400   0.14307
   D36       -3.07435  -0.00032  -0.00556  -0.01158  -0.01709  -3.09144
   D37       -2.85818  -0.00002  -0.01402  -0.00271  -0.01673  -2.87491
   D38        0.19357  -0.00047  -0.00773  -0.01211  -0.01982   0.17375
   D39       -0.93899  -0.00016  -0.00922  -0.01190  -0.02099  -0.95998
   D40       -3.04478  -0.00008  -0.00614  -0.01171  -0.01772  -3.06250
   D41        1.13399  -0.00002  -0.00888  -0.01084  -0.01959   1.11440
   D42        2.33013  -0.00006  -0.01685  -0.01553  -0.03235   2.29778
   D43        0.22434   0.00002  -0.01377  -0.01534  -0.02908   0.19526
   D44       -1.88007   0.00008  -0.01651  -0.01447  -0.03095  -1.91102
   D45       -3.01230   0.00001   0.00621   0.00341   0.00970  -3.00260
   D46        1.15107   0.00003   0.00559   0.00343   0.00922   1.16029
   D47       -0.92520   0.00005   0.00690   0.00243   0.00941  -0.91580
   D48        0.00301  -0.00004   0.01460   0.00707   0.02172   0.02473
   D49       -2.11681  -0.00002   0.01398   0.00709   0.02124  -2.09556
   D50        2.09011   0.00000   0.01529   0.00609   0.02143   2.11153
   D51        0.07369   0.00009   0.00699   0.00517   0.01223   0.08591
   D52        3.00556   0.00007   0.01310   0.00892   0.02208   3.02764
   D53       -2.92447   0.00017  -0.00196   0.00098  -0.00100  -2.92547
   D54        0.00740   0.00015   0.00415   0.00474   0.00885   0.01625
   D55       -0.16804   0.00005   0.00571   0.00114   0.00707  -0.16098
   D56       -0.29375   0.00008   0.00977   0.00410   0.01413  -0.27962
   D57        1.96351   0.00008   0.00437   0.00128   0.00575   1.96925
   D58        1.83780   0.00011   0.00844   0.00425   0.01281   1.85061
   D59       -2.28070  -0.00014   0.00390   0.00068   0.00466  -2.27603
   D60       -2.40640  -0.00010   0.00796   0.00365   0.01173  -2.39468
   D61        0.09662  -0.00007  -0.02342  -0.01640  -0.03972   0.05691
   D62        2.05099   0.00019  -0.02096  -0.01710  -0.03807   2.01292
   D63       -2.16928  -0.00011  -0.01592  -0.01432  -0.03047  -2.19975
   D64        1.80794   0.00009   0.00588  -0.00361   0.00224   1.81018
   D65       -0.32391   0.00007   0.00620  -0.00397   0.00228  -0.32162
   D66       -2.36440   0.00006   0.00581  -0.00370   0.00217  -2.36222
   D67       -1.19697   0.00029  -0.01631  -0.00543  -0.02170  -1.21867
   D68        1.63766   0.00034   0.01414   0.00992   0.02384   1.66149
   D69       -0.02958  -0.00016   0.00335  -0.00131   0.00178  -0.02780
   D70       -0.49843   0.00026   0.01848   0.00881   0.02732  -0.47111
   D71       -2.53669   0.00031   0.01510   0.00963   0.02438  -2.51232
   D72        0.55902  -0.00016   0.00238  -0.00266  -0.00026   0.55876
   D73       -2.38590  -0.00011  -0.00290  -0.00620  -0.00912  -2.39502
   D74       -2.49872   0.00023  -0.00365   0.00609   0.00243  -2.49629
   D75        0.83954   0.00028  -0.00893   0.00255  -0.00643   0.83311
         Item               Value     Threshold  Converged?
 Maximum Force            0.001231     0.000450     NO 
 RMS     Force            0.000250     0.000300     YES
 Maximum Displacement     0.083100     0.001800     NO 
 RMS     Displacement     0.018818     0.001200     NO 
 Predicted change in Energy=-8.768538D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.066621   -0.488818    0.434771
      2          6           0        0.082374   -0.033697    1.710180
      3          6           0        1.260737   -0.028128    2.592617
      4          6           0        2.516970   -0.346743    2.201981
      5          1           0       -0.904124   -0.468543   -0.062608
      6          1           0       -0.838891    0.334794    2.164069
      7          1           0        1.071882    0.283314    3.620853
      8          1           0        3.292435   -0.267190    2.965431
      9          7           0        1.247807   -2.145480   -1.166074
     10          7           0        4.021111   -0.314793    0.095149
     11          6           0        5.164101    0.240657    0.815568
     12          1           0        6.085889   -0.300245    0.557316
     13          1           0        5.017705    0.175410    1.891825
     14          6           0        4.262143   -0.324974   -1.341899
     15          1           0        3.356655   -0.607436   -1.875683
     16          1           0        5.070802   -1.020714   -1.607609
     17          6           0        0.010892   -2.478808   -1.868222
     18          1           0       -0.389470   -3.448214   -1.539076
     19          1           0        0.194536   -2.549585   -2.948659
     20          1           0        5.322530    1.295587    0.550691
     21          1           0        4.566611    0.672931   -1.688184
     22          1           0       -0.749762   -1.717913   -1.704317
     23          6           0        2.327176   -3.054444   -1.545527
     24          1           0        3.151914   -2.978037   -0.838710
     25          1           0        2.702778   -2.842568   -2.556164
     26          1           0        1.965961   -4.090708   -1.538288
     27          5           0        1.358840   -1.169088   -0.149404
     28          5           0        2.779543   -0.661015    0.684528
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354272   0.000000
     3  C    2.508874   1.472163   0.000000
     4  C    3.024472   2.503422   1.353601   0.000000
     5  H    1.090936   2.074860   3.454099   4.104520   0.000000
     6  H    2.118670   1.091114   2.173431   3.424578   2.368057
     7  H    3.428974   2.174924   1.090840   2.120955   4.247090
     8  H    4.106000   3.454659   2.079409   1.091114   5.178867
     9  N    2.588905   3.753758   4.314059   4.023683   2.942883
    10  N    3.972860   4.266262   3.733523   2.588861   4.930159
    11  C    5.163472   5.167161   4.297255   3.045403   6.172318
    12  H    6.023467   6.119014   5.243910   3.929919   7.019466
    13  H    5.203599   4.943098   3.827186   2.573425   6.269174
    14  C    4.559145   5.183676   4.957517   3.950341   5.324238
    15  H    4.022013   4.889632   4.969324   4.171376   4.632577
    16  H    5.431027   6.071765   5.757058   4.635652   6.196100
    17  C    3.044164   4.334586   5.240899   5.233802   2.852834
    18  H    3.586378   4.737006   5.611689   5.662334   3.365006
    19  H    3.963674   5.295947   6.180636   6.064265   3.723853
    20  H    5.551767   5.529073   4.734960   3.646255   6.500731
    21  H    5.109453   5.670678   5.453948   4.513773   5.820172
    22  H    2.598625   3.897156   5.035983   5.273596   2.068807
    23  C    3.951470   4.976311   5.236422   4.627254   4.396274
    24  H    4.163772   4.958634   4.904337   4.070954   4.832322
    25  H    4.629811   5.740903   6.042392   5.376208   4.986337
    26  H    4.524827   5.528090   5.836632   5.320761   4.851298
    27  B    1.572850   2.525179   2.971547   2.747094   2.370507
    28  B    2.729831   2.953001   2.519549   1.571743   3.763597
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.403315   0.000000
     8  H    4.251167   2.379809   0.000000
     9  N    4.647141   5.370723   4.977731   0.000000
    10  N    5.321843   4.635329   2.961715   3.554337   0.000000
    11  C    6.153311   4.961623   2.895333   4.995789   1.460806
    12  H    7.137051   5.904750   3.688291   5.457289   2.115920
    13  H    5.865086   4.309374   2.079683   5.380466   2.112237
    14  C    6.224762   5.930995   4.415514   3.525816   1.457157
    15  H    5.900000   6.018765   4.853481   2.704878   2.100315
    16  H    7.140548   6.710340   4.964180   4.009407   2.121216
    17  C    4.989775   6.235781   6.246917   1.460848   4.961818
    18  H    5.312853   6.533354   6.630680   2.125305   5.651747
    19  H    5.960503   7.207880   7.055690   2.109571   5.376034
    20  H    6.441213   5.340282   3.520586   5.602820   2.120031
    21  H    6.646326   6.367952   4.915637   4.385259   2.110319
    22  H    4.380179   5.973335   6.344328   2.112534   5.288483
    23  C    5.939024   6.277569   5.389735   1.461245   3.614820
    24  H    5.993167   5.903444   4.673321   2.103792   2.953044
    25  H    6.702212   7.112419   6.121134   2.129607   3.893213
    26  H    6.415583   6.822623   6.054941   2.106703   4.598836
    27  B    3.527583   4.050513   3.775500   1.413962   2.806655
    28  B    4.034073   3.525603   2.370796   2.823930   1.417296
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.099527   0.000000
    13  H    1.088126   1.774310   0.000000
    14  C    2.405853   2.633188   3.358308   0.000000
    15  H    3.350964   3.669137   4.191188   1.088402   0.000000
    16  H    2.733413   2.497274   3.698590   1.099357   1.783526
    17  C    6.415121   6.894560   6.800809   4.794701   3.833565
    18  H    7.070662   7.498989   7.357940   5.606337   4.713467
    19  H    6.830185   7.215222   7.356551   4.906730   3.862928
    20  H    1.099153   1.769022   1.773797   2.707865   3.656973
    21  H    2.610101   2.880546   3.642455   1.099285   1.771578
    22  H    6.720088   7.338316   7.055536   5.214481   4.257368
    23  C    4.947787   5.112287   5.430128   3.351950   2.675197
    24  H    4.140715   4.210424   4.569598   2.919684   2.595570
    25  H    5.189698   5.253818   5.852494   3.200678   2.426195
    26  H    5.876177   5.977706   6.267262   4.414949   3.765773
    27  B    4.171158   4.857914   4.400180   3.250191   2.699399
    28  B    2.552704   3.328401   2.677040   2.533265   2.624997
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.272252   0.000000
    18  H    5.975954   1.099261   0.000000
    19  H    5.283354   1.098216   1.770740   0.000000
    20  H    3.175984   6.950589   7.713476   7.302542   0.000000
    21  H    1.768936   5.542603   6.447388   5.575701   2.443701
    22  H    5.862968   1.088310   1.775121   1.769678   7.144156
    23  C    3.415757   2.408456   2.745043   2.602271   5.682345
    24  H    2.846832   3.342924   3.640464   3.658078   4.990579
    25  H    3.134716   2.802113   3.311084   2.555615   5.799998
    26  H    4.366887   2.555264   2.441486   2.739005   6.681509
    27  B    3.990869   2.546893   3.190955   3.331247   4.719702
    28  B    3.260849   4.181666   4.770277   4.842417   3.211384
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.829255   0.000000
    23  C    4.350718   3.358433   0.000000
    24  H    4.006563   4.190496   1.088862   0.000000
    25  H    4.072590   3.729681   1.098798   1.780372   0.000000
    26  H    5.429374   3.610107   1.097439   1.770291   1.771109
    27  B    4.006329   2.676783   2.537991   2.638665   3.224779
    28  B    3.256192   4.390855   3.302466   2.797768   3.907320
                   26         27         28
    26  H    0.000000
    27  B    3.291422   0.000000
    28  B    4.167208   1.723942   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.244290    1.667151   -0.633542
      2          6           0       -0.453810    2.728600   -0.346278
      3          6           0        0.841697    2.655796    0.349152
      4          6           0        1.480514    1.506115    0.669126
      5          1           0       -2.198061    1.902487   -1.107968
      6          1           0       -0.785049    3.735266   -0.605962
      7          1           0        1.298906    3.617620    0.585346
      8          1           0        2.449585    1.614921    1.158608
      9          7           0       -1.824630   -0.729984    0.153463
     10          7           0        1.711131   -0.941817   -0.141211
     11          6           0        3.164439   -0.943361    0.006597
     12          1           0        3.502384   -1.860082    0.510953
     13          1           0        3.499552   -0.087492    0.589012
     14          6           0        1.253099   -2.142146   -0.828761
     15          1           0        0.191737   -2.065773   -1.057446
     16          1           0        1.428904   -3.042581   -0.223043
     17          6           0       -3.237963   -0.589868   -0.188493
     18          1           0       -3.850791   -0.401232    0.704386
     19          1           0       -3.609950   -1.513101   -0.652546
     20          1           0        3.660658   -0.911209   -0.973643
     21          1           0        1.798277   -2.276057   -1.773894
     22          1           0       -3.391799    0.226785   -0.891226
     23          6           0       -1.591782   -1.943954    0.932755
     24          1           0       -0.611620   -1.907571    1.405596
     25          1           0       -1.653990   -2.846977    0.309828
     26          1           0       -2.348719   -2.034873    1.722154
     27          5           0       -0.832687    0.243550   -0.106476
     28          5           0        0.861296    0.140945    0.196627
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0213960      0.8297725      0.5028274
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       659.9088190643 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989130.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.749479314     A.U. after   10 cycles
             Convg  =    0.5191D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000011544   -0.000529537    0.000795872
      2        6          -0.000530818    0.000045304   -0.000368614
      3        6           0.000770501   -0.000095909    0.000047521
      4        6          -0.000498626    0.000053550    0.000418684
      5        1           0.000057562   -0.000036859   -0.000353480
      6        1           0.000074755    0.000022535    0.000071137
      7        1          -0.000064916    0.000114422   -0.000017268
      8        1           0.000064530   -0.000032619   -0.000079481
      9        7           0.000035338   -0.003428403   -0.001537329
     10        7          -0.000218729   -0.000127400   -0.000021293
     11        6           0.000050619   -0.001021730   -0.000472848
     12        1          -0.000687107   -0.000169806    0.000096065
     13        1          -0.000021780    0.000151519    0.000047512
     14        6           0.000082896    0.000400758   -0.000001463
     15        1           0.000040195   -0.000127635   -0.000043140
     16        1           0.000139212   -0.000325148   -0.000415255
     17        6           0.000429280    0.000435327   -0.000355753
     18        1           0.000065544   -0.000104673   -0.000097098
     19        1          -0.000040405    0.000107426   -0.000107757
     20        1          -0.000039474    0.000173083    0.000063271
     21        1           0.000012184    0.000106023    0.000021547
     22        1          -0.000053468   -0.000048529    0.000186630
     23        6          -0.001183740    0.001764350    0.001292014
     24        1           0.001066748    0.000975041    0.000044574
     25        1          -0.000157682   -0.000679571   -0.000891240
     26        1           0.000293880   -0.000603914    0.000218503
     27        5           0.000105243    0.003423275    0.000824257
     28        5           0.000219803   -0.000440881    0.000634432
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003428403 RMS     0.000713434

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002650934 RMS     0.000306063
 Search for a local minimum.
 Step number  27 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   25   26   27
 DE= -1.51D-04 DEPred=-8.77D-05 R= 1.73D+00
 SS=  1.41D+00  RLast= 1.94D-01 DXNew= 5.0454D+00 5.8197D-01
 Trust test= 1.73D+00 RLast= 1.94D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  1  1  1  0  0  1  0
     Eigenvalues ---    0.00127   0.00251   0.00545   0.00739   0.01000
     Eigenvalues ---    0.01062   0.01251   0.01295   0.01669   0.01753
     Eigenvalues ---    0.01802   0.01943   0.02035   0.02120   0.02445
     Eigenvalues ---    0.02726   0.03326   0.04195   0.04363   0.05636
     Eigenvalues ---    0.05895   0.06705   0.06883   0.07175   0.07385
     Eigenvalues ---    0.07496   0.08317   0.08964   0.09576   0.10112
     Eigenvalues ---    0.11117   0.11634   0.11933   0.13550   0.14013
     Eigenvalues ---    0.15836   0.15933   0.15998   0.16011   0.16048
     Eigenvalues ---    0.16196   0.16330   0.17745   0.17954   0.19285
     Eigenvalues ---    0.20324   0.21933   0.22506   0.24138   0.24682
     Eigenvalues ---    0.24946   0.26167   0.27959   0.30469   0.31284
     Eigenvalues ---    0.31798   0.31886   0.31938   0.32200   0.32786
     Eigenvalues ---    0.33446   0.34999   0.35015   0.35426   0.35530
     Eigenvalues ---    0.35779   0.36252   0.36751   0.37237   0.37279
     Eigenvalues ---    0.37656   0.37919   0.39125   0.40383   0.42488
     Eigenvalues ---    0.45645   0.54668   0.74991
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-3.47446110D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.54996   -1.78640   -0.01185    0.34571   -0.09742
 Iteration  1 RMS(Cart)=  0.02653690 RMS(Int)=  0.00044528
 Iteration  2 RMS(Cart)=  0.00045784 RMS(Int)=  0.00017767
 Iteration  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.00017767
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55920  -0.00005  -0.00071   0.00014  -0.00057   2.55864
    R2        2.06157   0.00011   0.00052   0.00002   0.00054   2.06211
    R3        2.97226  -0.00014   0.00042  -0.00090  -0.00050   2.97175
    R4        2.78198   0.00051   0.00074   0.00035   0.00111   2.78310
    R5        2.06191  -0.00003  -0.00006  -0.00003  -0.00009   2.06182
    R6        2.55793  -0.00027   0.00094  -0.00166  -0.00070   2.55723
    R7        2.06139   0.00003   0.00021   0.00007   0.00028   2.06167
    R8        2.06191  -0.00001  -0.00005  -0.00011  -0.00016   2.06174
    R9        2.97016   0.00019   0.00248  -0.00022   0.00226   2.97242
   R10        2.76060  -0.00025   0.00185  -0.00052   0.00133   2.76194
   R11        2.76135  -0.00095  -0.00215   0.00058  -0.00161   2.75974
   R12        2.67200   0.00265  -0.00688   0.00229  -0.00461   2.66739
   R13        2.76052  -0.00021  -0.00349   0.00087  -0.00258   2.75794
   R14        2.75363   0.00050   0.00106  -0.00043   0.00056   2.75418
   R15        2.67830   0.00006   0.00238   0.00017   0.00279   2.68109
   R16        2.07781  -0.00044  -0.00038   0.00130   0.00098   2.07879
   R17        2.05626   0.00004   0.00089  -0.00061   0.00028   2.05654
   R18        2.07710   0.00014  -0.00011   0.00023   0.00013   2.07723
   R19        9.66082  -0.00001  -0.09237  -0.01753  -0.11058   9.55024
   R20        7.95655  -0.00086  -0.13550  -0.03745  -0.17237   7.78418
   R21        2.05678   0.00002  -0.00011   0.00036   0.00025   2.05704
   R22        2.07748   0.00036  -0.00039  -0.00009  -0.00048   2.07700
   R23        2.07735   0.00010   0.00119  -0.00051   0.00068   2.07802
   R24        5.92375  -0.00001  -0.07444  -0.02039  -0.09482   5.82893
   R25        2.07730   0.00004  -0.00045   0.00007  -0.00038   2.07692
   R26        2.07533   0.00009  -0.00051   0.00039  -0.00011   2.07522
   R27        2.05661   0.00003   0.00038  -0.00010   0.00028   2.05689
   R28        2.05765   0.00024   0.00320  -0.00168   0.00210   2.05975
   R29        2.07643   0.00061   0.00008   0.00088   0.00104   2.07746
   R30        2.07386   0.00047   0.00122  -0.00016   0.00107   2.07492
   R31        3.25778  -0.00013   0.00216  -0.00056   0.00163   3.25941
    A1        2.01914   0.00032  -0.00053   0.00109   0.00056   2.01970
    A2        2.07782   0.00002   0.00145  -0.00067   0.00072   2.07854
    A3        2.17702  -0.00032  -0.00056   0.00030  -0.00025   2.17677
    A4        2.18351  -0.00014   0.00067  -0.00013   0.00054   2.18405
    A5        2.08913   0.00018  -0.00017   0.00047   0.00029   2.08943
    A6        2.00998  -0.00004  -0.00059  -0.00015  -0.00075   2.00923
    A7        2.17606   0.00010   0.00132   0.00031   0.00166   2.17772
    A8        2.01254  -0.00013  -0.00123  -0.00017  -0.00141   2.01114
    A9        2.09429   0.00003  -0.00001  -0.00029  -0.00031   2.09397
   A10        2.02695   0.00014   0.00126  -0.00085   0.00040   2.02735
   A11        2.07228  -0.00004  -0.00347   0.00082  -0.00266   2.06962
   A12        2.17898  -0.00010   0.00175   0.00004   0.00177   2.18075
   A13        1.93766  -0.00002   0.00126  -0.00012   0.00114   1.93880
   A14        2.17687   0.00007   0.00001   0.00080   0.00087   2.17775
   A15        2.16308  -0.00004   0.00008  -0.00058  -0.00074   2.16234
   A16        1.93863   0.00006   0.00086  -0.00035   0.00075   1.93938
   A17        2.18124  -0.00042   0.00532   0.00057   0.00555   2.18679
   A18        2.15712   0.00035  -0.00505  -0.00013  -0.00507   2.15205
   A19        1.93165   0.00036   0.00178   0.00141   0.00308   1.93473
   A20        1.93876  -0.00008   0.00061  -0.00120  -0.00090   1.93786
   A21        1.93785  -0.00012   0.00175  -0.00013   0.00198   1.93983
   A22        1.89189  -0.00007  -0.00444   0.00100  -0.00336   1.88853
   A23        1.86995  -0.00005   0.00016  -0.00033  -0.00021   1.86974
   A24        1.89157  -0.00005  -0.00004  -0.00073  -0.00078   1.89079
   A25        1.31322  -0.00022   0.01427   0.00134   0.01564   1.32885
   A26        1.37612  -0.00020   0.01515   0.00144   0.01620   1.39232
   A27        1.92608  -0.00004   0.00129  -0.00148  -0.00019   1.92590
   A28        1.94384   0.00020  -0.00131   0.00046  -0.00107   1.94278
   A29        1.92851  -0.00004  -0.00016   0.00018   0.00013   1.92864
   A30        1.90623  -0.00015   0.00027  -0.00040  -0.00002   1.90622
   A31        1.88759   0.00005  -0.00076   0.00060  -0.00017   1.88741
   A32        1.86986  -0.00002   0.00066   0.00071   0.00138   1.87125
   A33        1.45582   0.00026   0.02268   0.00924   0.03222   1.48805
   A34        1.94516   0.00000  -0.00106  -0.00061  -0.00167   1.94349
   A35        1.92408   0.00007  -0.00153   0.00202   0.00050   1.92458
   A36        1.93893  -0.00008  -0.00042  -0.00073  -0.00116   1.93778
   A37        1.87407  -0.00003   0.00183  -0.00064   0.00118   1.87525
   A38        1.89327   0.00001   0.00068  -0.00031   0.00037   1.89363
   A39        1.88610   0.00003   0.00067   0.00026   0.00093   1.88703
   A40        1.67212   0.00023   0.01859   0.00407   0.02244   1.69456
   A41        1.92546   0.00022  -0.00134  -0.00137  -0.00267   1.92278
   A42        1.95131   0.00011  -0.00103   0.00195   0.00045   1.95175
   A43        1.92041   0.00007   0.00108   0.00081   0.00221   1.92262
   A44        1.59392   0.00041   0.01910   0.01157   0.03098   1.62490
   A45        2.41583  -0.00044  -0.03230  -0.01590  -0.04834   2.36749
   A46        1.90139  -0.00019   0.00249  -0.00203   0.00059   1.90198
   A47        1.88734   0.00005   0.00081   0.00025   0.00114   1.88847
   A48        1.87618  -0.00027  -0.00201   0.00035  -0.00165   1.87453
   A49        1.66290  -0.00030  -0.01533  -0.01246  -0.02752   1.63538
   A50        2.09578   0.00015   0.00448  -0.00061   0.00394   2.09972
   A51        1.94973   0.00020  -0.00147   0.00179   0.00035   1.95008
   A52        2.23450  -0.00039  -0.00403  -0.00128  -0.00540   2.22910
   A53        2.09322   0.00034  -0.00194   0.00230   0.00028   2.09350
   A54        1.96956  -0.00001   0.00260  -0.00069   0.00187   1.97143
   A55        2.20527  -0.00035   0.00071  -0.00131  -0.00050   2.20477
    D1        3.08788  -0.00003  -0.00195   0.00418   0.00219   3.09007
    D2       -0.01608  -0.00002   0.00133  -0.00201  -0.00071  -0.01679
    D3        0.08477  -0.00015  -0.00440  -0.00128  -0.00568   0.07909
    D4       -3.01920  -0.00014  -0.00112  -0.00748  -0.00858  -3.02777
    D5        2.64964  -0.00013  -0.00558   0.00092  -0.00465   2.64498
    D6       -0.41320   0.00027   0.00626   0.00224   0.00844  -0.40476
    D7       -0.34000  -0.00033  -0.00824  -0.00513  -0.01336  -0.35337
    D8        2.88035   0.00008   0.00360  -0.00380  -0.00027   2.88008
    D9        0.12738  -0.00009  -0.00172   0.00023  -0.00147   0.12591
   D10       -3.04062  -0.00004   0.00238  -0.00639  -0.00399  -3.04462
   D11       -3.05032  -0.00010  -0.00485   0.00619   0.00133  -3.04899
   D12        0.06486  -0.00005  -0.00076  -0.00043  -0.00119   0.06367
   D13        3.11095   0.00008   0.00070  -0.00071  -0.00001   3.11094
   D14        0.07114   0.00010   0.00551  -0.00077   0.00474   0.07589
   D15       -0.00307   0.00003  -0.00356   0.00619   0.00263  -0.00044
   D16       -3.04288   0.00005   0.00124   0.00613   0.00739  -3.03549
   D17        2.56159  -0.00002   0.00449   0.00391   0.00838   2.56997
   D18       -0.40560   0.00010  -0.00357   0.00236  -0.00126  -0.40686
   D19       -0.46862  -0.00002   0.00980   0.00389   0.01371  -0.45491
   D20        2.84737   0.00010   0.00174   0.00234   0.00407   2.85144
   D21        1.17751  -0.00008   0.00797  -0.01144  -0.00347   1.17404
   D22       -0.90179  -0.00009   0.00736  -0.01157  -0.00420  -0.90599
   D23       -2.99213  -0.00012   0.00780  -0.01276  -0.00495  -2.99708
   D24       -1.85428  -0.00019  -0.00451  -0.01232  -0.01684  -1.87111
   D25        2.34961  -0.00020  -0.00511  -0.01245  -0.01757   2.33204
   D26        0.25927  -0.00023  -0.00467  -0.01364  -0.01831   0.24095
   D27        2.92452   0.00005   0.01841   0.00329   0.02217   2.94669
   D28       -2.87646  -0.00053  -0.00813  -0.01337  -0.02163  -2.89808
   D29        1.28797  -0.00051  -0.00973  -0.01116  -0.02082   1.26715
   D30       -0.79549  -0.00028  -0.00727  -0.01341  -0.02051  -0.81600
   D31       -0.32584   0.00016   0.03074   0.00427   0.03552  -0.29033
   D32        0.15636  -0.00041   0.00421  -0.01240  -0.00828   0.14808
   D33       -1.96239  -0.00039   0.00261  -0.01019  -0.00748  -1.96987
   D34        2.23733  -0.00017   0.00507  -0.01243  -0.00716   2.23017
   D35        0.14307   0.00022  -0.00200  -0.00089  -0.00267   0.14040
   D36       -3.09144  -0.00022  -0.01564  -0.00229  -0.01766  -3.10911
   D37       -2.87491   0.00010  -0.01610  -0.00193  -0.01784  -2.89275
   D38        0.17375  -0.00034  -0.02973  -0.00333  -0.03283   0.14093
   D39       -0.95998  -0.00002  -0.02535  -0.00657  -0.03191  -0.99189
   D40       -3.06250  -0.00012  -0.02135  -0.00798  -0.02913  -3.09163
   D41        1.11440   0.00007  -0.02289  -0.00616  -0.02888   1.08552
   D42        2.29778   0.00001  -0.03607  -0.00746  -0.04362   2.25416
   D43        0.19526  -0.00009  -0.03206  -0.00887  -0.04085   0.15441
   D44       -1.91102   0.00010  -0.03360  -0.00705  -0.04060  -1.95162
   D45       -3.00260  -0.00002   0.00774   0.00682   0.01445  -2.98815
   D46        1.16029   0.00006   0.00739   0.00804   0.01532   1.17561
   D47       -0.91580  -0.00001   0.00752   0.00674   0.01419  -0.90160
   D48        0.02473  -0.00011   0.01900   0.00775   0.02672   0.05145
   D49       -2.09556  -0.00003   0.01865   0.00897   0.02759  -2.06797
   D50        2.11153  -0.00010   0.01878   0.00766   0.02646   2.13800
   D51        0.08591   0.00002   0.01734   0.00020   0.01772   0.10363
   D52        3.02764  -0.00007   0.02678   0.00212   0.02902   3.05666
   D53       -2.92547   0.00008   0.00488  -0.00079   0.00414  -2.92133
   D54        0.01625  -0.00001   0.01432   0.00113   0.01545   0.03170
   D55       -0.16098  -0.00007   0.00422   0.00425   0.00897  -0.15201
   D56       -0.27962   0.00003   0.01096   0.00818   0.01983  -0.25978
   D57        1.96925   0.00001   0.00320   0.00430   0.00759   1.97684
   D58        1.85061   0.00012   0.00994   0.00823   0.01846   1.86907
   D59       -2.27603  -0.00011   0.00095   0.00379   0.00485  -2.27118
   D60       -2.39468   0.00000   0.00769   0.00772   0.01572  -2.37896
   D61        0.05691  -0.00004  -0.03948  -0.01050  -0.05022   0.00669
   D62        2.01292   0.00013  -0.03711  -0.00688  -0.04352   1.96940
   D63       -2.19975  -0.00007  -0.03704  -0.00151  -0.03820  -2.23795
   D64        1.81018  -0.00012  -0.00496   0.00103  -0.00406   1.80612
   D65       -0.32162  -0.00009  -0.00590   0.00286  -0.00311  -0.32474
   D66       -2.36222  -0.00007  -0.00551   0.00198  -0.00366  -2.36588
   D67       -1.21867   0.00041  -0.01458  -0.00241  -0.01689  -1.23557
   D68        1.66149   0.00035   0.02341   0.00910   0.03250   1.69400
   D69       -0.02780  -0.00007  -0.00435  -0.00012  -0.00449  -0.03230
   D70       -0.47111   0.00014   0.02404   0.01094   0.03518  -0.43593
   D71       -2.51232   0.00033   0.02282   0.01153   0.03442  -2.47789
   D72        0.55876  -0.00024  -0.00190  -0.00278  -0.00458   0.55418
   D73       -2.39502  -0.00019  -0.01035  -0.00489  -0.01507  -2.41009
   D74       -2.49629   0.00018   0.01056  -0.00139   0.00916  -2.48714
   D75        0.83311   0.00022   0.00211  -0.00349  -0.00134   0.83177
         Item               Value     Threshold  Converged?
 Maximum Force            0.002651     0.000450     NO 
 RMS     Force            0.000306     0.000300     NO 
 Maximum Displacement     0.125944     0.001800     NO 
 RMS     Displacement     0.026589     0.001200     NO 
 Predicted change in Energy=-9.531123D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.056129   -0.488639    0.434381
      2          6           0        0.072274   -0.030762    1.708481
      3          6           0        1.251607   -0.020384    2.590561
      4          6           0        2.508471   -0.338095    2.202513
      5          1           0       -0.914788   -0.469786   -0.063342
      6          1           0       -0.848531    0.339334    2.161884
      7          1           0        1.061844    0.297004    3.616969
      8          1           0        3.283257   -0.254345    2.966081
      9          7           0        1.248695   -2.142533   -1.161868
     10          7           0        4.016786   -0.313040    0.095482
     11          6           0        5.173645    0.211443    0.814199
     12          1           0        6.078347   -0.366891    0.575139
     13          1           0        5.017215    0.168615    1.890322
     14          6           0        4.250769   -0.319036   -1.343053
     15          1           0        3.332933   -0.563511   -1.874768
     16          1           0        5.031592   -1.042136   -1.617768
     17          6           0        0.013253   -2.497806   -1.857283
     18          1           0       -0.361240   -3.478564   -1.532022
     19          1           0        0.188939   -2.554986   -2.939786
     20          1           0        5.373798    1.255653    0.535178
     21          1           0        4.589746    0.670534   -1.682257
     22          1           0       -0.762573   -1.755473   -1.679020
     23          6           0        2.344191   -3.025633   -1.552720
     24          1           0        3.179588   -2.916848   -0.861114
     25          1           0        2.695024   -2.814792   -2.573027
     26          1           0        2.013322   -4.072329   -1.528950
     27          5           0        1.350906   -1.160532   -0.153096
     28          5           0        2.770568   -0.650908    0.683440
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353972   0.000000
     3  C    2.509490   1.472752   0.000000
     4  C    3.027034   2.504711   1.353229   0.000000
     5  H    1.091221   2.075184   3.455203   4.107328   0.000000
     6  H    2.118540   1.091067   2.173417   3.424912   2.368691
     7  H    3.428930   2.174628   1.090989   2.120557   4.247320
     8  H    4.108376   3.455714   2.079268   1.091028   5.181447
     9  N    2.589516   3.752658   4.310944   4.020210   2.947117
    10  N    3.979006   4.270904   3.735944   2.591374   4.936619
    11  C    5.179126   5.184823   4.311796   3.054924   6.188955
    12  H    6.025093   6.121304   5.242081   3.923415   7.022975
    13  H    5.211922   4.952299   3.834822   2.578375   6.277979
    14  C    4.558842   5.182160   4.955550   3.950570   5.323848
    15  H    4.009392   4.873950   4.956417   4.165906   4.618785
    16  H    5.410445   6.056538   5.748243   4.632101   6.172784
    17  C    3.048002   4.336411   5.239700   5.231865   2.862228
    18  H    3.602858   4.751434   5.617470   5.660789   3.393550
    19  H    3.958843   5.290719   6.175614   6.061194   3.720243
    20  H    5.597349   5.580113   4.779678   3.678333   6.548410
    21  H    5.135906   5.691790   5.466033   4.521115   5.849881
    22  H    2.596460   3.891884   5.029590   5.270198   2.070405
    23  C    3.952233   4.976575   5.233740   4.620782   4.401312
    24  H    4.162992   4.958600   4.901089   4.060317   4.836162
    25  H    4.628095   5.741162   6.046057   5.382807   4.982802
    26  H    4.530795   5.530180   5.828278   5.302215   4.868280
    27  B    1.572583   2.525222   2.972784   2.750500   2.370349
    28  B    2.730667   2.952301   2.518316   1.572937   3.764617
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.401790   0.000000
     8  H    4.250983   2.379562   0.000000
     9  N    4.648155   5.368755   4.974399   0.000000
    10  N    5.326060   4.637316   2.963418   3.548281   0.000000
    11  C    6.172456   4.976921   2.901917   4.985105   1.459439
    12  H    7.141299   5.904133   3.679918   5.430987   2.117311
    13  H    5.874510   4.317725   2.083930   5.372058   2.110522
    14  C    6.222611   5.928790   4.416887   3.517160   1.457452
    15  H    5.881695   6.004790   4.850966   2.710273   2.100542
    16  H    7.125312   6.704824   4.968798   3.965984   2.120528
    17  C    4.994571   6.235217   6.244268   1.461554   4.961327
    18  H    5.334673   6.541573   6.626527   2.124590   5.642377
    19  H    5.956549   7.203252   7.053156   2.110497   5.375089
    20  H    6.496398   5.386036   3.543972   5.607504   2.120286
    21  H    6.667981   6.377100   4.916234   4.398496   2.110937
    22  H    4.375860   5.965623   6.340275   2.112454   5.298277
    23  C    5.942623   6.277739   5.383441   1.460392   3.587800
    24  H    5.997248   5.904820   4.663377   2.101990   2.897549
    25  H    6.702587   7.118047   6.130548   2.129593   3.889313
    26  H    6.424580   6.817393   6.032829   2.107965   4.559045
    27  B    3.527925   4.052327   3.779473   1.411522   2.808371
    28  B    4.032897   3.524750   2.372880   2.818901   1.418770
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.100048   0.000000
    13  H    1.088276   1.772702   0.000000
    14  C    2.405586   2.649866   3.358565   0.000000
    15  H    3.349526   3.684834   4.189120   1.088537   0.000000
    16  H    2.739727   2.522001   3.711175   1.099103   1.783417
    17  C    6.411435   6.873342   6.796616   4.792495   3.842145
    18  H    7.053783   7.455931   7.344531   5.593652   4.718254
    19  H    6.825894   7.199137   7.352564   4.903824   3.871037
    20  H    1.099221   1.769360   1.773476   2.696032   3.644493
    21  H    2.604611   2.896208   3.632902   1.099643   1.771865
    22  H    6.732279   7.335364   7.060331   5.225880   4.269924
    23  C    4.907829   5.053772   5.403964   3.317328   2.672709
    24  H    4.070522   4.119212   4.524087   2.851021   2.566945
    25  H    5.174453   5.229726   5.849340   3.187786   2.441876
    26  H    5.816243   5.889132   6.220964   4.373549   3.764673
    27  B    4.175082   4.848596   4.402728   3.245507   2.692400
    28  B    2.556467   3.321715   2.678732   2.531365   2.620749
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.230686   0.000000
    18  H    5.918291   1.099057   0.000000
    19  H    5.242875   1.098157   1.771297   0.000000
    20  H    3.167351   6.967622   7.718599   7.312941   0.000000
    21  H    1.769922   5.568958   6.461412   5.599327   2.423659
    22  H    5.838232   1.088458   1.775308   1.770347   7.185026
    23  C    3.340751   2.409281   2.743161   2.605873   5.645108
    24  H    2.741713   3.345688   3.647341   3.660027   4.916701
    25  H    3.084539   2.793683   3.296214   2.546070   5.779731
    26  H    4.277839   2.566555   2.447674   2.760645   6.628786
    27  B    3.963172   2.545952   3.194707   3.325705   4.742923
    28  B    3.249746   4.179604   4.765724   4.839224   3.230133
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.876464   0.000000
    23  C    4.326771   3.358756   0.000000
    24  H    3.941083   4.190273   1.089973   0.000000
    25  H    4.065826   3.725101   1.099346   1.782095   0.000000
    26  H    5.399649   3.618831   1.098003   1.772375   1.770935
    27  B    4.022588   2.673798   2.534594   2.632492   3.224794
    28  B    3.263762   4.391397   3.289609   2.772621   3.910585
                   26         27         28
    26  H    0.000000
    27  B    3.287907   0.000000
    28  B    4.144177   1.724804   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.272781    1.657111   -0.629747
      2          6           0       -0.493693    2.727347   -0.345392
      3          6           0        0.806709    2.669988    0.343567
      4          6           0        1.462046    1.529521    0.661522
      5          1           0       -2.231157    1.880899   -1.101126
      6          1           0       -0.836711    3.730134   -0.604590
      7          1           0        1.253908    3.638029    0.574150
      8          1           0        2.432100    1.651225    1.145801
      9          7           0       -1.810472   -0.750534    0.157478
     10          7           0        1.720775   -0.919162   -0.146087
     11          6           0        3.169948   -0.922542    0.026683
     12          1           0        3.497803   -1.823075    0.566737
     13          1           0        3.498279   -0.050511    0.588915
     14          6           0        1.271890   -2.119587   -0.840096
     15          1           0        0.218152   -2.034974   -1.099694
     16          1           0        1.421666   -3.017059   -0.223544
     17          6           0       -3.232094   -0.629903   -0.159666
     18          1           0       -3.832445   -0.471865    0.747268
     19          1           0       -3.594494   -1.549447   -0.638261
     20          1           0        3.685038   -0.921910   -0.944382
     21          1           0        1.842792   -2.263767   -1.768803
     22          1           0       -3.411163    0.199645   -0.841227
     23          6           0       -1.542039   -1.972631    0.910583
     24          1           0       -0.544958   -1.932475    1.349053
     25          1           0       -1.618282   -2.868047    0.277353
     26          1           0       -2.270511   -2.083128    1.724664
     27          5           0       -0.838561    0.236554   -0.113521
     28          5           0        0.858149    0.157123    0.186168
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0195187      0.8335022      0.5029438
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.1646242054 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989130.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.749692388     A.U. after   10 cycles
             Convg  =    0.8247D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000294555   -0.000584276    0.000320476
      2        6          -0.000282428    0.000212335   -0.000099453
      3        6           0.000137618    0.000150905    0.000193346
      4        6          -0.000293264   -0.000217815   -0.000556405
      5        1           0.000134838    0.000010986   -0.000250540
      6        1           0.000023059   -0.000087982    0.000100185
      7        1          -0.000062088   -0.000045917   -0.000023779
      8        1           0.000136765    0.000036982   -0.000148290
      9        7          -0.000407921   -0.003836785   -0.003257970
     10        7          -0.001477873   -0.000345545   -0.000578643
     11        6           0.000425529   -0.000959387    0.000557493
     12        1          -0.000900786   -0.000043103   -0.000235653
     13        1          -0.000091523    0.000197651    0.000057701
     14        6           0.000360820    0.000649673    0.000059889
     15        1           0.000161402   -0.000155492   -0.000042140
     16        1           0.000353405   -0.000274978   -0.000761139
     17        6           0.000734452    0.000697794    0.000030610
     18        1           0.000020108   -0.000162460   -0.000164521
     19        1          -0.000048674    0.000040428   -0.000125852
     20        1          -0.000215203    0.000092485   -0.000025542
     21        1          -0.000063736   -0.000180339    0.000194559
     22        1          -0.000030427   -0.000193891    0.000156363
     23        6          -0.000486248    0.001024505    0.001611413
     24        1           0.000356657    0.000470444   -0.000544130
     25        1          -0.000236134   -0.000550035   -0.000502994
     26        1           0.000219777   -0.000275639    0.000305743
     27        5           0.000528242    0.004314155    0.002893225
     28        5           0.001298189    0.000015302    0.000836049
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004314155 RMS     0.000909551

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004149059 RMS     0.000418424
 Search for a local minimum.
 Step number  28 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   26   27   28
 DE= -2.13D-04 DEPred=-9.53D-05 R= 2.24D+00
 SS=  1.41D+00  RLast= 2.95D-01 DXNew= 5.0454D+00 8.8645D-01
 Trust test= 2.24D+00 RLast= 2.95D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00098   0.00273   0.00421   0.00653   0.01000
     Eigenvalues ---    0.01035   0.01267   0.01335   0.01604   0.01747
     Eigenvalues ---    0.01818   0.01953   0.02037   0.02081   0.02292
     Eigenvalues ---    0.02744   0.03365   0.04071   0.04386   0.05587
     Eigenvalues ---    0.05859   0.06661   0.06882   0.07192   0.07387
     Eigenvalues ---    0.07515   0.08285   0.08981   0.09571   0.10178
     Eigenvalues ---    0.11054   0.11620   0.11990   0.13544   0.14243
     Eigenvalues ---    0.15746   0.15930   0.15994   0.16012   0.16042
     Eigenvalues ---    0.16206   0.16287   0.17750   0.18097   0.19312
     Eigenvalues ---    0.20374   0.21932   0.22502   0.24482   0.24824
     Eigenvalues ---    0.25118   0.26273   0.27917   0.30544   0.31214
     Eigenvalues ---    0.31832   0.31892   0.31946   0.32239   0.32726
     Eigenvalues ---    0.33590   0.34992   0.35015   0.35402   0.35530
     Eigenvalues ---    0.35869   0.36231   0.36586   0.37237   0.37292
     Eigenvalues ---    0.37453   0.37942   0.39129   0.40414   0.42529
     Eigenvalues ---    0.45127   0.54108   0.80537
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-4.46602501D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.28536   -1.18545   -1.00575    0.98968   -0.08383
 Iteration  1 RMS(Cart)=  0.03293869 RMS(Int)=  0.00159129
 Iteration  2 RMS(Cart)=  0.00135474 RMS(Int)=  0.00020700
 Iteration  3 RMS(Cart)=  0.00000122 RMS(Int)=  0.00020700
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020700
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55864   0.00009  -0.00114   0.00079  -0.00036   2.55828
    R2        2.06211  -0.00001   0.00068  -0.00036   0.00032   2.06243
    R3        2.97175  -0.00005  -0.00083  -0.00017  -0.00097   2.97078
    R4        2.78310   0.00026   0.00206  -0.00007   0.00195   2.78505
    R5        2.06182  -0.00001  -0.00017   0.00004  -0.00014   2.06168
    R6        2.55723   0.00026  -0.00033   0.00122   0.00085   2.55808
    R7        2.06167  -0.00002   0.00034  -0.00006   0.00028   2.06195
    R8        2.06174   0.00000  -0.00038   0.00050   0.00012   2.06186
    R9        2.97242  -0.00051   0.00135  -0.00165  -0.00031   2.97211
   R10        2.76194  -0.00061  -0.00018  -0.00113  -0.00130   2.76063
   R11        2.75974  -0.00073  -0.00577   0.00179  -0.00402   2.75572
   R12        2.66739   0.00415   0.00248   0.00072   0.00314   2.67053
   R13        2.75794  -0.00007  -0.00209   0.00004  -0.00205   2.75588
   R14        2.75418   0.00058   0.00265  -0.00045   0.00208   2.75627
   R15        2.68109  -0.00092   0.00085   0.00006   0.00088   2.68197
   R16        2.07879  -0.00053  -0.00070  -0.00092  -0.00168   2.07711
   R17        2.05654   0.00006   0.00032   0.00042   0.00074   2.05729
   R18        2.07723   0.00006   0.00043  -0.00014   0.00029   2.07752
   R19        9.55024  -0.00025  -0.10363  -0.05212  -0.15659   9.39365
   R20        7.78418  -0.00041  -0.15490  -0.06529  -0.21940   7.56479
   R21        2.05704  -0.00008   0.00026   0.00025   0.00051   2.05755
   R22        2.07700   0.00055   0.00200  -0.00103   0.00109   2.07809
   R23        2.07802  -0.00024   0.00017  -0.00031  -0.00014   2.07789
   R24        5.82893   0.00014  -0.08484  -0.03322  -0.11795   5.71098
   R25        2.07692   0.00009  -0.00018   0.00026   0.00008   2.07700
   R26        2.07522   0.00012   0.00040   0.00021   0.00061   2.07583
   R27        2.05689  -0.00008   0.00008  -0.00002   0.00006   2.05695
   R28        2.05975  -0.00036   0.00152  -0.00144   0.00084   2.06059
   R29        2.07746   0.00042   0.00241  -0.00107   0.00149   2.07895
   R30        2.07492   0.00020   0.00287  -0.00131   0.00156   2.07648
   R31        3.25941  -0.00049  -0.00164  -0.00126  -0.00289   3.25652
    A1        2.01970   0.00034   0.00370  -0.00063   0.00303   2.02273
    A2        2.07854  -0.00018  -0.00045  -0.00127  -0.00167   2.07687
    A3        2.17677  -0.00015  -0.00248   0.00172  -0.00079   2.17597
    A4        2.18405  -0.00027   0.00005  -0.00047  -0.00043   2.18362
    A5        2.08943   0.00022   0.00106   0.00048   0.00156   2.09098
    A6        2.00923   0.00005  -0.00119  -0.00004  -0.00122   2.00801
    A7        2.17772   0.00002   0.00285   0.00009   0.00289   2.18061
    A8        2.01114  -0.00007  -0.00272   0.00017  -0.00252   2.00862
    A9        2.09397   0.00005  -0.00013  -0.00022  -0.00032   2.09365
   A10        2.02735   0.00008   0.00169  -0.00030   0.00139   2.02875
   A11        2.06962   0.00025  -0.00312   0.00121  -0.00193   2.06768
   A12        2.18075  -0.00032   0.00101  -0.00115  -0.00014   2.18061
   A13        1.93880  -0.00010   0.00253  -0.00028   0.00197   1.94077
   A14        2.17775   0.00021   0.00149   0.00093   0.00214   2.17989
   A15        2.16234  -0.00011  -0.00205  -0.00045  -0.00240   2.15994
   A16        1.93938   0.00022   0.00100   0.00151   0.00298   1.94235
   A17        2.18679  -0.00106   0.00212  -0.00385  -0.00195   2.18483
   A18        2.15205   0.00084  -0.00297   0.00296  -0.00006   2.15199
   A19        1.93473   0.00008   0.00462  -0.00289   0.00179   1.93652
   A20        1.93786   0.00006  -0.00096   0.00063  -0.00056   1.93731
   A21        1.93983  -0.00029   0.00063  -0.00083   0.00000   1.93984
   A22        1.88853   0.00013  -0.00179   0.00076  -0.00089   1.88764
   A23        1.86974   0.00009   0.00041   0.00088   0.00112   1.87086
   A24        1.89079  -0.00006  -0.00310   0.00158  -0.00150   1.88929
   A25        1.32885  -0.00003   0.00943   0.00994   0.01954   1.34840
   A26        1.39232   0.00004   0.00906   0.00906   0.01799   1.41031
   A27        1.92590  -0.00017  -0.00014  -0.00054  -0.00071   1.92518
   A28        1.94278   0.00053   0.00158   0.00286   0.00398   1.94676
   A29        1.92864  -0.00007  -0.00171  -0.00028  -0.00174   1.92690
   A30        1.90622  -0.00029  -0.00270  -0.00049  -0.00300   1.90321
   A31        1.88741   0.00010   0.00043  -0.00002   0.00038   1.88780
   A32        1.87125  -0.00011   0.00255  -0.00163   0.00101   1.87226
   A33        1.48805   0.00021   0.03181   0.01522   0.04744   1.53549
   A34        1.94349   0.00006  -0.00164   0.00018  -0.00146   1.94203
   A35        1.92458   0.00006   0.00091   0.00065   0.00156   1.92613
   A36        1.93778   0.00004  -0.00105   0.00044  -0.00061   1.93717
   A37        1.87525  -0.00011  -0.00001  -0.00057  -0.00057   1.87468
   A38        1.89363  -0.00006  -0.00009  -0.00041  -0.00051   1.89312
   A39        1.88703   0.00001   0.00201  -0.00035   0.00166   1.88869
   A40        1.69456   0.00005   0.02037   0.00746   0.02805   1.72262
   A41        1.92278   0.00037   0.00290  -0.00162   0.00132   1.92410
   A42        1.95175  -0.00006   0.00064   0.00016   0.00016   1.95191
   A43        1.92262   0.00006   0.00232  -0.00085   0.00135   1.92397
   A44        1.62490   0.00044   0.02971   0.00423   0.03389   1.65879
   A45        2.36749  -0.00033  -0.04384  -0.01184  -0.05601   2.31147
   A46        1.90198  -0.00027  -0.00156  -0.00057  -0.00190   1.90008
   A47        1.88847   0.00000  -0.00111   0.00094   0.00000   1.88848
   A48        1.87453  -0.00012  -0.00346   0.00207  -0.00103   1.87350
   A49        1.63538  -0.00008  -0.02335   0.00101  -0.02204   1.61334
   A50        2.09972  -0.00004   0.00395   0.00085   0.00443   2.10415
   A51        1.95008   0.00057   0.00385   0.00219   0.00584   1.95592
   A52        2.22910  -0.00055  -0.00987  -0.00308  -0.01293   2.21617
   A53        2.09350   0.00057   0.00407  -0.00035   0.00375   2.09725
   A54        1.97143  -0.00026   0.00188  -0.00100   0.00097   1.97240
   A55        2.20477  -0.00032  -0.00559   0.00220  -0.00338   2.20139
    D1        3.09007  -0.00004  -0.00246   0.00181  -0.00066   3.08941
    D2       -0.01679   0.00004  -0.00037   0.00310   0.00273  -0.01406
    D3        0.07909  -0.00011  -0.00825   0.00308  -0.00520   0.07390
    D4       -3.02777  -0.00003  -0.00616   0.00436  -0.00181  -3.02958
    D5        2.64498  -0.00012  -0.01170  -0.00240  -0.01427   2.63071
    D6       -0.40476   0.00015   0.01344  -0.00183   0.01169  -0.39307
    D7       -0.35337  -0.00024  -0.01860  -0.00080  -0.01953  -0.37290
    D8        2.88008   0.00003   0.00654  -0.00022   0.00643   2.88651
    D9        0.12591  -0.00009  -0.00309  -0.00149  -0.00458   0.12133
   D10       -3.04462   0.00003  -0.00273   0.00052  -0.00220  -3.04682
   D11       -3.04899  -0.00016  -0.00506  -0.00271  -0.00777  -3.05677
   D12        0.06367  -0.00005  -0.00470  -0.00070  -0.00540   0.05827
   D13        3.11094   0.00007   0.00206  -0.00435  -0.00229   3.10865
   D14        0.07589   0.00004   0.00612  -0.00201   0.00412   0.08001
   D15       -0.00044  -0.00005   0.00172  -0.00646  -0.00474  -0.00518
   D16       -3.03549  -0.00008   0.00578  -0.00412   0.00167  -3.03382
   D17        2.56997   0.00007   0.00349   0.00890   0.01241   2.58239
   D18       -0.40686   0.00020   0.00102   0.00350   0.00448  -0.40237
   D19       -0.45491   0.00001   0.00794   0.01139   0.01935  -0.43556
   D20        2.85144   0.00014   0.00546   0.00599   0.01142   2.86286
   D21        1.17404  -0.00017  -0.02567  -0.01144  -0.03705   1.13699
   D22       -0.90599  -0.00011  -0.02521  -0.01127  -0.03641  -0.94241
   D23       -2.99708  -0.00018  -0.02764  -0.01154  -0.03912  -3.03620
   D24       -1.87111  -0.00019  -0.04480  -0.01362  -0.05847  -1.92959
   D25        2.33204  -0.00012  -0.04433  -0.01344  -0.05783   2.27420
   D26        0.24095  -0.00020  -0.04676  -0.01372  -0.06054   0.18041
   D27        2.94669   0.00016   0.00907   0.00562   0.01500   2.96169
   D28       -2.89808  -0.00046  -0.03136  -0.00387  -0.03539  -2.93348
   D29        1.26715  -0.00033  -0.03185  -0.00212  -0.03399   1.23316
   D30       -0.81600  -0.00019  -0.02947  -0.00426  -0.03371  -0.84971
   D31       -0.29033   0.00020   0.02827   0.00787   0.03643  -0.25390
   D32        0.14808  -0.00042  -0.01217  -0.00163  -0.01397   0.13411
   D33       -1.96987  -0.00029  -0.01266   0.00012  -0.01257  -1.98243
   D34        2.23017  -0.00015  -0.01027  -0.00201  -0.01228   2.21788
   D35        0.14040   0.00021   0.01646   0.00148   0.01782   0.15822
   D36       -3.10911  -0.00003  -0.01229   0.00116  -0.01104  -3.12015
   D37       -2.89275   0.00019  -0.00539  -0.00100  -0.00648  -2.89923
   D38        0.14093  -0.00006  -0.03413  -0.00131  -0.03534   0.10559
   D39       -0.99189   0.00014  -0.02907  -0.00551  -0.03439  -1.02627
   D40       -3.09163  -0.00011  -0.02927  -0.00495  -0.03409  -3.12572
   D41        1.08552   0.00012  -0.02513  -0.00682  -0.03181   1.05371
   D42        2.25416   0.00010  -0.03309  -0.01215  -0.04502   2.20913
   D43        0.15441  -0.00015  -0.03329  -0.01159  -0.04472   0.10968
   D44       -1.95162   0.00008  -0.02915  -0.01347  -0.04245  -1.99407
   D45       -2.98815  -0.00005   0.01369   0.00420   0.01764  -2.97051
   D46        1.17561   0.00008   0.01614   0.00326   0.01926   1.19487
   D47       -0.90160  -0.00008   0.01305   0.00364   0.01656  -0.88504
   D48        0.05145  -0.00015   0.01770   0.01020   0.02791   0.07935
   D49       -2.06797  -0.00002   0.02014   0.00927   0.02952  -2.03845
   D50        2.13800  -0.00018   0.01706   0.00965   0.02682   2.16482
   D51        0.10363  -0.00003   0.01207   0.01410   0.02609   0.12972
   D52        3.05666  -0.00016   0.01596   0.01992   0.03571   3.09237
   D53       -2.92133  -0.00002   0.00745   0.00684   0.01408  -2.90725
   D54        0.03170  -0.00015   0.01134   0.01265   0.02370   0.05540
   D55       -0.15201  -0.00030   0.00633  -0.00588   0.00060  -0.15141
   D56       -0.25978  -0.00013   0.01569  -0.00379   0.01245  -0.24733
   D57        1.97684  -0.00009   0.00688  -0.00641   0.00044   1.97729
   D58        1.86907   0.00008   0.01624  -0.00431   0.01230   1.88137
   D59       -2.27118  -0.00005   0.00256  -0.00371  -0.00118  -2.27237
   D60       -2.37896   0.00013   0.01193  -0.00162   0.01067  -2.36828
   D61        0.00669  -0.00004  -0.03303  -0.00972  -0.04316  -0.03647
   D62        1.96940  -0.00003  -0.02544  -0.00807  -0.03309   1.93631
   D63       -2.23795   0.00011  -0.02286  -0.00720  -0.03044  -2.26839
   D64        1.80612  -0.00038  -0.01108  -0.01280  -0.02423   1.78188
   D65       -0.32474  -0.00031  -0.01010  -0.01367  -0.02390  -0.34864
   D66       -2.36588  -0.00022  -0.01060  -0.01249  -0.02333  -2.38921
   D67       -1.23557   0.00043   0.00092   0.00091   0.00205  -1.23351
   D68        1.69400   0.00028   0.02479   0.00367   0.02851   1.72251
   D69       -0.03230   0.00006  -0.00958  -0.00618  -0.01624  -0.04853
   D70       -0.43593   0.00004   0.02180   0.00601   0.02806  -0.40787
   D71       -2.47789   0.00025   0.02579   0.00407   0.02961  -2.44829
   D72        0.55418  -0.00021  -0.00916  -0.00134  -0.01056   0.54362
   D73       -2.41009  -0.00017  -0.01319  -0.00683  -0.01990  -2.42999
   D74       -2.48714   0.00004   0.01753  -0.00100   0.01620  -2.47094
   D75        0.83177   0.00008   0.01350  -0.00650   0.00686   0.83864
         Item               Value     Threshold  Converged?
 Maximum Force            0.004149     0.000450     NO 
 RMS     Force            0.000418     0.000300     NO 
 Maximum Displacement     0.158676     0.001800     NO 
 RMS     Displacement     0.033668     0.001200     NO 
 Predicted change in Energy=-5.985019D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.041385   -0.483785    0.434925
      2          6           0        0.059270   -0.025318    1.708589
      3          6           0        1.242563   -0.008641    2.586983
      4          6           0        2.500483   -0.324392    2.199191
      5          1           0       -0.930120   -0.472076   -0.062241
      6          1           0       -0.861707    0.337532    2.167291
      7          1           0        1.052632    0.310587    3.612946
      8          1           0        3.277073   -0.233186    2.960156
      9          7           0        1.250917   -2.140077   -1.152926
     10          7           0        4.009238   -0.313192    0.088609
     11          6           0        5.181238    0.168067    0.810823
     12          1           0        6.061822   -0.450859    0.588003
     13          1           0        5.013572    0.144737    1.886252
     14          6           0        4.234797   -0.304726   -1.352373
     15          1           0        3.303343   -0.498759   -1.881755
     16          1           0        4.979609   -1.057469   -1.648900
     17          6           0        0.024232   -2.515072   -1.852027
     18          1           0       -0.311234   -3.519514   -1.557783
     19          1           0        0.192130   -2.529459   -2.937505
     20          1           0        5.428176    1.200023    0.523219
     21          1           0        4.614745    0.675329   -1.675151
     22          1           0       -0.776426   -1.808532   -1.640934
     23          6           0        2.363254   -2.999017   -1.542117
     24          1           0        3.208072   -2.850551   -0.868877
     25          1           0        2.691297   -2.801604   -2.573480
     26          1           0        2.064259   -4.055096   -1.489955
     27          5           0        1.340749   -1.142181   -0.156321
     28          5           0        2.760398   -0.637217    0.679915
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353783   0.000000
     3  C    2.509968   1.473783   0.000000
     4  C    3.030709   2.507918   1.353678   0.000000
     5  H    1.091391   2.077095   3.457414   4.111559   0.000000
     6  H    2.119252   1.090994   2.173460   3.426876   2.372964
     7  H    3.428332   2.173977   1.091138   2.120890   4.248631
     8  H    4.112087   3.458884   2.080602   1.091090   5.185790
     9  N    2.593751   3.752398   4.304649   4.011834   2.954445
    10  N    3.986589   4.278954   3.740202   2.594421   4.944214
    11  C    5.194642   5.203647   4.324249   3.058845   6.206506
    12  H    6.022473   6.121064   5.236099   3.910889   7.022145
    13  H    5.217665   4.960402   3.838626   2.575583   6.285265
    14  C    4.561929   5.184841   4.955769   3.952446   5.326238
    15  H    4.000951   4.861967   4.945366   4.162825   4.607988
    16  H    5.390501   6.045478   5.745281   4.635868   6.146956
    17  C    3.058851   4.344892   5.241310   5.229078   2.878881
    18  H    3.648407   4.797484   5.649743   5.677095   3.450586
    19  H    3.947252   5.279637   6.162621   6.047848   3.709369
    20  H    5.644513   5.633091   4.820721   3.701907   6.600501
    21  H    5.168326   5.717775   5.477701   4.525491   5.887575
    22  H    2.594795   3.885555   5.019084   5.261878   2.074128
    23  C    3.952994   4.971751   5.219938   4.601069   4.407014
    24  H    4.162858   4.953809   4.886987   4.036732   4.840706
    25  H    4.630855   5.742076   6.043993   5.380648   4.984745
    26  H    4.533370   5.521754   5.802620   5.264811   4.882900
    27  B    1.572070   2.523383   2.969894   2.749945   2.369544
    28  B    2.734336   2.954434   2.517109   1.572773   3.768022
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.399028   0.000000
     8  H    4.252511   2.381168   0.000000
     9  N    4.650330   5.362705   4.965781   0.000000
    10  N    5.335772   4.642367   2.964498   3.533730   0.000000
    11  C    6.195636   4.991753   2.899393   4.962989   1.458351
    12  H    7.144995   5.901022   3.664604   5.387865   2.116943
    13  H    5.885155   4.324121   2.076421   5.349256   2.109480
    14  C    6.226947   5.929517   4.418173   3.508821   1.458553
    15  H    5.868714   5.992703   4.849260   2.727191   2.101204
    16  H    7.115498   6.706695   4.982115   3.914227   2.124737
    17  C    5.007710   6.237619   6.240599   1.460863   4.949204
    18  H    5.390362   6.577708   6.639854   2.122987   5.626507
    19  H    5.948879   7.191296   7.040749   2.111249   5.351590
    20  H    6.558162   5.429816   3.552463   5.604928   2.119456
    21  H    6.698507   6.386365   4.909260   4.417529   2.110607
    22  H    4.372121   5.953098   6.331081   2.111444   5.303766
    23  C    5.940761   6.264654   5.362401   1.458266   3.547138
    24  H    5.995439   5.892831   4.638627   2.101407   2.827868
    25  H    6.704694   7.116377   6.128705   2.128447   3.875033
    26  H    6.421208   6.791331   5.990109   2.107703   4.502960
    27  B    3.526973   4.049805   3.779954   1.413183   2.805003
    28  B    4.035104   3.523843   2.372697   2.810058   1.419237
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.099157   0.000000
    13  H    1.088670   1.771726   0.000000
    14  C    2.408049   2.669163   3.361130   0.000000
    15  H    3.349795   3.702864   4.187702   1.088807   0.000000
    16  H    2.755509   2.557909   3.734133   1.099680   1.782202
    17  C    6.394116   6.831341   6.778114   4.781647   3.849542
    18  H    7.026792   7.391677   7.324047   5.571665   4.721768
    19  H    6.798369   7.155632   7.325726   4.879061   3.862383
    20  H    1.099376   1.769496   1.772959   2.684449   3.631071
    21  H    2.599672   2.912764   3.622730   1.099570   1.772271
    22  H    6.738829   7.319362   7.055520   5.239948   4.291622
    23  C    4.848483   4.970908   5.353605   3.286013   2.692659
    24  H    3.978296   4.003113   4.452226   2.787321   2.562407
    25  H    5.145120   5.184728   5.827786   3.179291   2.481164
    26  H    5.730990   5.769657   6.142949   4.335371   3.786340
    27  B    4.171507   4.829127   4.395212   3.241509   2.691262
    28  B    2.554621   3.307956   2.672731   2.532705   2.622235
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.169297   0.000000
    18  H    5.836351   1.099100   0.000000
    19  H    5.171771   1.098481   1.771219   0.000000
    20  H    3.164741   6.974693   7.716569   7.300810   0.000000
    21  H    1.770989   5.593099   6.471148   5.605688   2.402041
    22  H    5.804834   1.088491   1.775043   1.771704   7.227174
    23  C    3.259805   2.408583   2.724711   2.623237   5.593863
    24  H    2.638546   3.349025   3.647961   3.671271   4.824308
    25  H    3.022122   2.777739   3.249959   2.540160   5.752657
    26  H    4.184531   2.581565   2.436066   2.815641   6.556301
    27  B    3.933989   2.548228   3.216342   3.313435   4.759701
    28  B    3.244208   4.174168   4.769680   4.823102   3.242999
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.935947   0.000000
    23  C    4.311349   3.359257   0.000000
    24  H    3.880804   4.190238   1.090418   0.000000
    25  H    4.073783   3.725713   1.100134   1.781888   0.000000
    26  H    5.377378   3.624822   1.098827   1.773407   1.771566
    27  B    4.040945   2.670305   2.532545   2.629289   3.228052
    28  B    3.272264   4.389469   3.266994   2.738251   3.908187
                   26         27         28
    26  H    0.000000
    27  B    3.284375   0.000000
    28  B    4.107900   1.723277   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.308709    1.646218   -0.627594
      2          6           0       -0.544917    2.727132   -0.343033
      3          6           0        0.762094    2.686301    0.336741
      4          6           0        1.438216    1.556098    0.649700
      5          1           0       -2.275035    1.853950   -1.090407
      6          1           0       -0.905771    3.726484   -0.590717
      7          1           0        1.194644    3.661316    0.566586
      8          1           0        2.410904    1.691843    1.125020
      9          7           0       -1.790121   -0.775909    0.165556
     10          7           0        1.727180   -0.893805   -0.153727
     11          6           0        3.170261   -0.894408    0.056767
     12          1           0        3.483289   -1.777429    0.631600
     13          1           0        3.485470   -0.005963    0.601296
     14          6           0        1.295166   -2.092102   -0.864237
     15          1           0        0.252928   -1.997986   -1.164875
     16          1           0        1.409749   -2.992766   -0.243776
     17          6           0       -3.217852   -0.691791   -0.132152
     18          1           0       -3.812157   -0.598882    0.787734
     19          1           0       -3.554304   -1.599946   -0.650529
     20          1           0        3.710613   -0.921383   -0.900270
     21          1           0        1.901068   -2.240213   -1.769775
     22          1           0       -3.433464    0.163602   -0.769824
     23          6           0       -1.475567   -1.995968    0.899759
     24          1           0       -0.460721   -1.947047    1.295620
     25          1           0       -1.567358   -2.890297    0.265689
     26          1           0       -2.167693   -2.120589    1.744064
     27          5           0       -0.842444    0.230642   -0.127445
     28          5           0        0.853700    0.176243    0.172253
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0159340      0.8393672      0.5040990
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.5741286758 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989130.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.749916104     A.U. after   11 cycles
             Convg  =    0.6468D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000330433   -0.000489558   -0.000494156
      2        6           0.000275894   -0.000114443    0.000331276
      3        6          -0.000121923    0.000030164    0.000136810
      4        6          -0.000447909   -0.000225395   -0.000919554
      5        1           0.000095884    0.000169188   -0.000037430
      6        1          -0.000019930   -0.000039485   -0.000003050
      7        1           0.000079698    0.000046334   -0.000090802
      8        1          -0.000107503    0.000003403   -0.000028278
      9        7          -0.000690833   -0.001574290   -0.002671479
     10        7          -0.001707008   -0.000500811   -0.000691504
     11        6           0.000377972   -0.000085357    0.001068360
     12        1          -0.000314847   -0.000252283   -0.000524649
     13        1          -0.000000110    0.000081818   -0.000216784
     14        6           0.000491328    0.000427237    0.000396567
     15        1           0.000122400   -0.000221070    0.000017520
     16        1           0.000341930    0.000098755   -0.000428569
     17        6           0.000566439    0.000502775    0.000272149
     18        1           0.000004417   -0.000125500   -0.000136198
     19        1          -0.000063561   -0.000018015   -0.000089311
     20        1          -0.000186229   -0.000033246   -0.000027131
     21        1          -0.000142036   -0.000296438    0.000232486
     22        1           0.000012808   -0.000195564    0.000073851
     23        6           0.000450370   -0.000146543    0.000979142
     24        1          -0.000248147    0.000218280   -0.000621211
     25        1          -0.000374274   -0.000546299   -0.000136678
     26        1           0.000176852    0.000135085    0.000189825
     27        5           0.000385172    0.002397350    0.003153541
     28        5           0.001373579    0.000753905    0.000265258
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003153541 RMS     0.000689994

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002760518 RMS     0.000303707
 Search for a local minimum.
 Step number  29 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29
 DE= -2.24D-04 DEPred=-5.99D-05 R= 3.74D+00
 SS=  1.41D+00  RLast= 3.79D-01 DXNew= 5.0454D+00 1.1382D+00
 Trust test= 3.74D+00 RLast= 3.79D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00106   0.00278   0.00308   0.00631   0.01000
     Eigenvalues ---    0.01025   0.01269   0.01298   0.01534   0.01739
     Eigenvalues ---    0.01830   0.01942   0.02038   0.02055   0.02272
     Eigenvalues ---    0.02738   0.03383   0.04032   0.04437   0.05567
     Eigenvalues ---    0.05831   0.06647   0.06885   0.07206   0.07379
     Eigenvalues ---    0.07549   0.08192   0.09025   0.09563   0.10055
     Eigenvalues ---    0.10981   0.11635   0.11882   0.13537   0.14001
     Eigenvalues ---    0.15482   0.15907   0.15996   0.16010   0.16038
     Eigenvalues ---    0.16198   0.16294   0.17687   0.17788   0.19171
     Eigenvalues ---    0.20382   0.21975   0.22610   0.23062   0.24697
     Eigenvalues ---    0.24902   0.26014   0.27963   0.30459   0.31165
     Eigenvalues ---    0.31756   0.31888   0.31922   0.32036   0.32748
     Eigenvalues ---    0.33364   0.35004   0.35016   0.35454   0.35533
     Eigenvalues ---    0.35830   0.36201   0.36619   0.37235   0.37261
     Eigenvalues ---    0.37430   0.37957   0.39245   0.40516   0.42502
     Eigenvalues ---    0.44704   0.51647   0.60661
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-2.95820698D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.47926   -0.03298   -1.89638    1.69078   -0.24068
 Iteration  1 RMS(Cart)=  0.01745543 RMS(Int)=  0.00042415
 Iteration  2 RMS(Cart)=  0.00034609 RMS(Int)=  0.00027615
 Iteration  3 RMS(Cart)=  0.00000017 RMS(Int)=  0.00027615
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55828   0.00011   0.00052  -0.00075  -0.00024   2.55804
    R2        2.06243  -0.00007   0.00004  -0.00027  -0.00023   2.06220
    R3        2.97078  -0.00022  -0.00207   0.00088  -0.00112   2.96967
    R4        2.78505  -0.00023   0.00125  -0.00079   0.00039   2.78543
    R5        2.06168   0.00000  -0.00008   0.00003  -0.00005   2.06163
    R6        2.55808  -0.00003  -0.00087   0.00111   0.00017   2.55825
    R7        2.06195  -0.00009   0.00008  -0.00015  -0.00007   2.06188
    R8        2.06186  -0.00009   0.00009  -0.00006   0.00004   2.06190
    R9        2.97211  -0.00065  -0.00148  -0.00109  -0.00256   2.96955
   R10        2.76063  -0.00054  -0.00201  -0.00064  -0.00265   2.75798
   R11        2.75572   0.00006  -0.00242   0.00124  -0.00112   2.75461
   R12        2.67053   0.00276   0.00739   0.00090   0.00832   2.67885
   R13        2.75588   0.00029   0.00029   0.00232   0.00249   2.75838
   R14        2.75627  -0.00009   0.00108  -0.00086   0.00020   2.75646
   R15        2.68197  -0.00098  -0.00038  -0.00122  -0.00202   2.67995
   R16        2.07711   0.00011  -0.00075   0.00082   0.00005   2.07716
   R17        2.05729  -0.00022   0.00008  -0.00072  -0.00064   2.05665
   R18        2.07752  -0.00006   0.00041  -0.00024   0.00017   2.07769
   R19        9.39365  -0.00029  -0.04513   0.00067  -0.04350   9.35015
   R20        7.56479  -0.00007  -0.05280  -0.00914  -0.06267   7.50212
   R21        2.05755  -0.00007   0.00040   0.00009   0.00049   2.05804
   R22        2.07809   0.00026   0.00092   0.00022   0.00110   2.07919
   R23        2.07789  -0.00038  -0.00058  -0.00025  -0.00082   2.07706
   R24        5.71098   0.00034  -0.02732  -0.00329  -0.03066   5.68033
   R25        2.07700   0.00008   0.00033   0.00019   0.00052   2.07751
   R26        2.07583   0.00008   0.00084   0.00004   0.00088   2.07671
   R27        2.05695  -0.00012  -0.00009  -0.00015  -0.00024   2.05671
   R28        2.06059  -0.00060  -0.00153  -0.00013  -0.00244   2.05816
   R29        2.07895   0.00000   0.00140  -0.00052   0.00090   2.07986
   R30        2.07648  -0.00017   0.00081  -0.00049   0.00032   2.07680
   R31        3.25652  -0.00042  -0.00367   0.00067  -0.00302   3.25350
    A1        2.02273   0.00018   0.00374  -0.00108   0.00255   2.02527
    A2        2.07687  -0.00038  -0.00231  -0.00073  -0.00291   2.07396
    A3        2.17597   0.00021  -0.00014   0.00159   0.00133   2.17730
    A4        2.18362  -0.00013  -0.00029   0.00004  -0.00025   2.18337
    A5        2.09098   0.00005   0.00115  -0.00055   0.00060   2.09159
    A6        2.00801   0.00008  -0.00077   0.00044  -0.00033   2.00769
    A7        2.18061  -0.00002   0.00138   0.00006   0.00137   2.18198
    A8        2.00862   0.00007  -0.00110   0.00047  -0.00060   2.00802
    A9        2.09365  -0.00005  -0.00033  -0.00048  -0.00078   2.09287
   A10        2.02875  -0.00026   0.00051  -0.00191  -0.00140   2.02735
   A11        2.06768   0.00045  -0.00017   0.00159   0.00144   2.06912
   A12        2.18061  -0.00017  -0.00062   0.00055  -0.00008   2.18053
   A13        1.94077  -0.00008   0.00129  -0.00039   0.00060   1.94137
   A14        2.17989   0.00019   0.00144   0.00104   0.00211   2.18200
   A15        2.15994  -0.00012  -0.00186  -0.00120  -0.00250   2.15744
   A16        1.94235  -0.00010   0.00083  -0.00072  -0.00007   1.94228
   A17        2.18483  -0.00051  -0.00452   0.00211  -0.00189   2.18295
   A18        2.15199   0.00062   0.00325  -0.00152   0.00157   2.15355
   A19        1.93652  -0.00009   0.00003   0.00076   0.00125   1.93777
   A20        1.93731   0.00002  -0.00071   0.00104   0.00070   1.93801
   A21        1.93984  -0.00012  -0.00075  -0.00094  -0.00230   1.93753
   A22        1.88764   0.00016   0.00220  -0.00055   0.00141   1.88905
   A23        1.87086   0.00006   0.00078  -0.00077  -0.00002   1.87084
   A24        1.88929  -0.00002  -0.00148   0.00040  -0.00103   1.88826
   A25        1.34840   0.00019   0.00275  -0.00155   0.00128   1.34968
   A26        1.41031   0.00018   0.00028  -0.00273  -0.00139   1.40892
   A27        1.92518  -0.00015  -0.00095   0.00013  -0.00086   1.92432
   A28        1.94676   0.00043   0.00340   0.00034   0.00385   1.95061
   A29        1.92690  -0.00011  -0.00113  -0.00028  -0.00142   1.92548
   A30        1.90321  -0.00022  -0.00247  -0.00142  -0.00391   1.89930
   A31        1.88780   0.00013   0.00093   0.00031   0.00125   1.88904
   A32        1.87226  -0.00008   0.00017   0.00093   0.00105   1.87331
   A33        1.53549   0.00015   0.01465   0.00152   0.01605   1.55154
   A34        1.94203   0.00005  -0.00044   0.00017  -0.00027   1.94175
   A35        1.92613   0.00009   0.00245  -0.00070   0.00174   1.92788
   A36        1.93717   0.00006  -0.00080   0.00147   0.00066   1.93783
   A37        1.87468  -0.00013  -0.00140  -0.00083  -0.00223   1.87245
   A38        1.89312  -0.00007  -0.00062  -0.00039  -0.00100   1.89211
   A39        1.88869  -0.00001   0.00079   0.00021   0.00100   1.88969
   A40        1.72262   0.00002   0.00670   0.00119   0.00845   1.73107
   A41        1.92410   0.00009   0.00215  -0.00102   0.00114   1.92524
   A42        1.95191  -0.00004   0.00173  -0.00016   0.00214   1.95405
   A43        1.92397   0.00006   0.00074   0.00038   0.00091   1.92488
   A44        1.65879   0.00022   0.00622   0.00645   0.01199   1.67078
   A45        2.31147  -0.00020  -0.01246  -0.00826  -0.02051   2.29096
   A46        1.90008  -0.00012  -0.00269  -0.00113  -0.00387   1.89621
   A47        1.88848   0.00006  -0.00082   0.00069  -0.00020   1.88828
   A48        1.87350  -0.00005  -0.00130   0.00132  -0.00030   1.87321
   A49        1.61334  -0.00012  -0.00065  -0.00969  -0.01036   1.60298
   A50        2.10415  -0.00035   0.00064  -0.00175  -0.00143   2.10272
   A51        1.95592   0.00066   0.00507   0.00175   0.00664   1.96257
   A52        2.21617  -0.00031  -0.00696   0.00031  -0.00630   2.20987
   A53        2.09725   0.00065   0.00431   0.00184   0.00627   2.10352
   A54        1.97240  -0.00055  -0.00042  -0.00133  -0.00164   1.97076
   A55        2.20139  -0.00009  -0.00417  -0.00009  -0.00437   2.19702
    D1        3.08941   0.00004   0.00828  -0.00056   0.00781   3.09723
    D2       -0.01406   0.00003   0.00525   0.00152   0.00680  -0.00726
    D3        0.07390  -0.00001  -0.00164   0.00112  -0.00050   0.07339
    D4       -3.02958  -0.00002  -0.00468   0.00320  -0.00151  -3.03109
    D5        2.63071  -0.00006  -0.00606   0.00279  -0.00324   2.62747
    D6       -0.39307  -0.00007   0.00578   0.00005   0.00600  -0.38707
    D7       -0.37290  -0.00011  -0.01722   0.00485  -0.01240  -0.38529
    D8        2.88651  -0.00011  -0.00539   0.00211  -0.00315   2.88336
    D9        0.12133  -0.00006  -0.00426   0.00017  -0.00413   0.11721
   D10       -3.04682  -0.00002  -0.00673   0.00226  -0.00449  -3.05131
   D11       -3.05677  -0.00006  -0.00131  -0.00183  -0.00314  -3.05991
   D12        0.05827  -0.00002  -0.00377   0.00026  -0.00350   0.05476
   D13        3.10865   0.00012   0.00057  -0.00077  -0.00017   3.10847
   D14        0.08001   0.00005   0.00318  -0.00295   0.00021   0.08022
   D15       -0.00518   0.00007   0.00315  -0.00297   0.00020  -0.00498
   D16       -3.03382   0.00001   0.00576  -0.00515   0.00058  -3.03324
   D17        2.58239   0.00015   0.00122   0.00713   0.00844   2.59083
   D18       -0.40237   0.00013   0.00270   0.00447   0.00726  -0.39512
   D19       -0.43556   0.00008   0.00401   0.00491   0.00894  -0.42662
   D20        2.86286   0.00006   0.00549   0.00225   0.00776   2.87062
   D21        1.13699  -0.00018  -0.03378  -0.01865  -0.05239   1.08459
   D22       -0.94241  -0.00010  -0.03334  -0.01726  -0.05057  -0.99298
   D23       -3.03620  -0.00019  -0.03541  -0.01802  -0.05340  -3.08960
   D24       -1.92959  -0.00008  -0.04486  -0.01057  -0.05546  -1.98504
   D25        2.27420   0.00000  -0.04442  -0.00918  -0.05363   2.22057
   D26        0.18041  -0.00009  -0.04649  -0.00994  -0.05647   0.12395
   D27        2.96169   0.00012  -0.00909   0.00227  -0.00746   2.95423
   D28       -2.93348  -0.00024  -0.02002  -0.00756  -0.02750  -2.96098
   D29        1.23316  -0.00012  -0.01926  -0.00530  -0.02482   1.20834
   D30       -0.84971  -0.00007  -0.01923  -0.00710  -0.02645  -0.87615
   D31       -0.25390   0.00004   0.00206  -0.00559  -0.00421  -0.25812
   D32        0.13411  -0.00032  -0.00887  -0.01542  -0.02426   0.10986
   D33       -1.98243  -0.00020  -0.00811  -0.01316  -0.02158  -2.00401
   D34        2.21788  -0.00016  -0.00808  -0.01496  -0.02320   2.19468
   D35        0.15822  -0.00003   0.02039  -0.00544   0.01448   0.17270
   D36       -3.12015   0.00005   0.00742  -0.00219   0.00482  -3.11533
   D37       -2.89923   0.00008   0.00775   0.00357   0.01089  -2.88834
   D38        0.10559   0.00016  -0.00521   0.00682   0.00123   0.10682
   D39       -1.02627   0.00021  -0.00441   0.00533   0.00081  -1.02546
   D40       -3.12572   0.00005  -0.00673   0.00483  -0.00228  -3.12800
   D41        1.05371   0.00015  -0.00387   0.00425   0.00010   1.05381
   D42        2.20913   0.00012  -0.00197   0.00702   0.00520   2.21433
   D43        0.10968  -0.00003  -0.00429   0.00652   0.00211   0.11180
   D44       -1.99407   0.00006  -0.00143   0.00594   0.00449  -1.98958
   D45       -2.97051  -0.00014   0.00320   0.00077   0.00396  -2.96655
   D46        1.19487  -0.00004   0.00469   0.00226   0.00693   1.20180
   D47       -0.88504  -0.00014   0.00302   0.00106   0.00406  -0.88098
   D48        0.07935  -0.00013   0.00009  -0.00065  -0.00056   0.07879
   D49       -2.03845  -0.00003   0.00158   0.00084   0.00241  -2.03604
   D50        2.16482  -0.00013  -0.00008  -0.00036  -0.00046   2.16436
   D51        0.12972  -0.00004   0.00558  -0.00396   0.00120   0.13093
   D52        3.09237  -0.00005   0.00439  -0.00101   0.00300   3.09537
   D53       -2.90725  -0.00009   0.00864  -0.00215   0.00622  -2.90103
   D54        0.05540  -0.00010   0.00746   0.00080   0.00802   0.06342
   D55       -0.15141  -0.00011  -0.00382   0.00199  -0.00257  -0.15399
   D56       -0.24733   0.00001  -0.00180   0.00386   0.00107  -0.24626
   D57        1.97729  -0.00003  -0.00325   0.00339   0.00001   1.97729
   D58        1.88137   0.00008  -0.00123   0.00527   0.00365   1.88502
   D59       -2.27237   0.00005  -0.00343   0.00318  -0.00048  -2.27285
   D60       -2.36828   0.00017  -0.00141   0.00505   0.00316  -2.36512
   D61       -0.03647   0.00005   0.00359   0.00445   0.00811  -0.02836
   D62        1.93631   0.00005   0.00926   0.00579   0.01428   1.95058
   D63       -2.26839   0.00010   0.00453   0.00978   0.01432  -2.25406
   D64        1.78188  -0.00023  -0.01435   0.00477  -0.00963   1.77225
   D65       -0.34864  -0.00017  -0.01371   0.00536  -0.00839  -0.35703
   D66       -2.38921  -0.00016  -0.01360   0.00523  -0.00838  -2.39759
   D67       -1.23351   0.00026   0.01682  -0.00025   0.01641  -1.21710
   D68        1.72251   0.00008  -0.00024   0.00534   0.00536   1.72787
   D69       -0.04853  -0.00003  -0.01054   0.00131  -0.00942  -0.05795
   D70       -0.40787   0.00008  -0.00224   0.00751   0.00519  -0.40268
   D71       -2.44829   0.00010   0.00087   0.00657   0.00759  -2.44069
   D72        0.54362  -0.00004  -0.00583  -0.00296  -0.00904   0.53458
   D73       -2.42999  -0.00014  -0.00522  -0.00600  -0.01146  -2.44145
   D74       -2.47094  -0.00005   0.00631  -0.00575   0.00041  -2.47053
   D75        0.83864  -0.00014   0.00692  -0.00880  -0.00201   0.83663
         Item               Value     Threshold  Converged?
 Maximum Force            0.002761     0.000450     NO 
 RMS     Force            0.000304     0.000300     NO 
 Maximum Displacement     0.099946     0.001800     NO 
 RMS     Displacement     0.017465     0.001200     NO 
 Predicted change in Energy=-6.105449D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.034910   -0.483130    0.437949
      2          6           0        0.053212   -0.026443    1.712111
      3          6           0        1.238690   -0.005039    2.587796
      4          6           0        2.497219   -0.317868    2.199296
      5          1           0       -0.935072   -0.469706   -0.061874
      6          1           0       -0.868090    0.331984    2.173571
      7          1           0        1.049777    0.315969    3.613354
      8          1           0        3.273323   -0.222173    2.960232
      9          7           0        1.252856   -2.136033   -1.150564
     10          7           0        4.006332   -0.318950    0.085813
     11          6           0        5.184154    0.155669    0.805613
     12          1           0        6.062044   -0.465563    0.578486
     13          1           0        5.020098    0.133124    1.881274
     14          6           0        4.226964   -0.308230   -1.356021
     15          1           0        3.291378   -0.492871   -1.881999
     16          1           0        4.961996   -1.067678   -1.661871
     17          6           0        0.033370   -2.510719   -1.859431
     18          1           0       -0.275471   -3.535210   -1.607130
     19          1           0        0.194725   -2.476570   -2.945931
     20          1           0        5.432854    1.187271    0.517915
     21          1           0        4.614052    0.669557   -1.675693
     22          1           0       -0.784010   -1.835135   -1.614456
     23          6           0        2.368269   -2.994978   -1.528566
     24          1           0        3.216292   -2.826739   -0.866180
     25          1           0        2.691242   -2.817610   -2.565666
     26          1           0        2.077923   -4.052191   -1.452444
     27          5           0        1.338248   -1.132357   -0.153121
     28          5           0        2.758483   -0.632828    0.682096
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353656   0.000000
     3  C    2.509880   1.473988   0.000000
     4  C    3.031933   2.509073   1.353768   0.000000
     5  H    1.091270   2.078511   3.458599   4.112975   0.000000
     6  H    2.119481   1.090968   2.173405   3.427575   2.375796
     7  H    3.428076   2.173733   1.091102   2.120471   4.250202
     8  H    4.113068   3.459080   2.079805   1.091109   5.187002
     9  N    2.595931   3.752922   4.303100   4.009454   2.957858
    10  N    3.990382   4.284573   3.744102   2.596966   4.945909
    11  C    5.201726   5.213585   4.332285   3.063692   6.211969
    12  H    6.028798   6.130579   5.245394   3.918778   7.026359
    13  H    5.226380   4.972327   3.849326   2.582528   6.293114
    14  C    4.563139   5.187778   4.957358   3.953781   5.324238
    15  H    3.998355   4.860134   4.942730   4.161524   4.601769
    16  H    5.387682   6.046824   5.749076   4.641762   6.139460
    17  C    3.064160   4.350624   5.244907   5.229953   2.887010
    18  H    3.686988   4.841161   5.687899   5.703331   3.495741
    19  H    3.930648   5.265027   6.149834   6.036127   3.690763
    20  H    5.651056   5.642672   4.826699   3.702760   6.605468
    21  H    5.173462   5.723888   5.479552   4.524548   5.890256
    22  H    2.590543   3.877932   5.009939   5.254833   2.073096
    23  C    3.952357   4.967260   5.211537   4.591351   4.409109
    24  H    4.161063   4.949173   4.878816   4.025996   4.841109
    25  H    4.639784   5.748842   6.048026   5.384349   4.993173
    26  H    4.526112   5.506407   5.779904   5.239865   4.883239
    27  B    1.571480   2.520605   2.965363   2.745991   2.369687
    28  B    2.738588   2.957554   2.517058   1.571418   3.771266
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.398217   0.000000
     8  H    4.251732   2.379143   0.000000
     9  N    4.651816   5.361760   4.964251   0.000000
    10  N    5.342512   4.646276   2.967988   3.523073   0.000000
    11  C    6.207419   5.000218   2.904552   4.953143   1.459671
    12  H    7.155916   5.911348   3.675448   5.376650   2.119003
    13  H    5.898791   4.335548   2.083653   5.341650   2.110870
    14  C    6.231169   5.931174   4.421185   3.496912   1.458656
    15  H    5.867641   5.989817   4.849825   2.718557   2.100879
    16  H    7.117553   6.711776   4.993028   3.893653   2.127977
    17  C    5.015844   6.242966   6.242106   1.459462   4.936826
    18  H    5.440596   6.621278   6.665655   2.121777   5.616425
    19  H    5.935221   7.180084   7.031560   2.111623   5.326833
    20  H    6.570738   5.436200   3.551762   5.594689   2.119051
    21  H    6.707061   6.387731   4.907600   4.409618   2.109354
    22  H    4.364931   5.943065   6.323873   2.110583   5.304442
    23  C    5.937045   6.256207   5.353212   1.457675   3.528540
    24  H    5.991643   5.885289   4.629087   2.100721   2.796329
    25  H    6.711866   7.119972   6.132753   2.129791   3.873384
    26  H    6.406869   6.767585   5.964036   2.107968   4.474604
    27  B    3.525012   4.045639   3.777025   1.417586   2.799535
    28  B    4.038240   3.523090   2.371413   2.808056   1.418168
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.099184   0.000000
    13  H    1.088333   1.772381   0.000000
    14  C    2.409165   2.671065   3.362132   0.000000
    15  H    3.350592   3.705580   4.188385   1.089067   0.000000
    16  H    2.763043   2.567460   3.741548   1.100262   1.780399
    17  C    6.382997   6.816965   6.771280   4.763466   3.832341
    18  H    7.017936   7.373178   7.325892   5.545122   4.696147
    19  H    6.774745   7.133800   7.307300   4.846490   3.828351
    20  H    1.099465   1.769579   1.772100   2.683716   3.628827
    21  H    2.597302   2.909726   3.620035   1.099134   1.772926
    22  H    6.740847   7.318004   7.055625   5.244815   4.299074
    23  C    4.827440   4.947887   5.333313   3.271564   2.690276
    24  H    3.944886   3.969952   4.423009   2.757587   2.546461
    25  H    5.140089   5.174951   5.822858   3.180986   2.496393
    26  H    5.696804   5.732521   6.106303   4.317976   3.784938
    27  B    4.167634   4.826398   4.392747   3.235867   2.685644
    28  B    2.553599   3.309416   2.672006   2.532928   2.622623
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.139333   0.000000
    18  H    5.789885   1.099373   0.000000
    19  H    5.134263   1.098947   1.770365   0.000000
    20  H    3.171430   6.962853   7.707310   7.270485   0.000000
    21  H    1.771790   5.579476   6.449202   5.571541   2.397996
    22  H    5.797225   1.088365   1.774521   1.772622   7.234040
    23  C    3.234142   2.407432   2.699515   2.646122   5.574134
    24  H    2.602864   3.349240   3.639141   3.684813   4.789691
    25  H    3.005899   2.767170   3.199238   2.548236   5.750129
    26  H    4.155605   2.592676   2.414469   2.873938   6.526089
    27  B    3.925820   2.552270   3.239126   3.303687   4.753605
    28  B    3.246344   4.172777   4.782181   4.809867   3.239132
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.951160   0.000000
    23  C    4.300465   3.359981   0.000000
    24  H    3.851380   4.188748   1.089129   0.000000
    25  H    4.080390   3.734626   1.100612   1.778767   0.000000
    26  H    5.364391   3.623844   1.098997   1.772378   1.771895
    27  B    4.036832   2.670838   2.534196   2.628009   3.238988
    28  B    3.270859   4.389641   3.258688   2.723966   3.914812
                   26         27         28
    26  H    0.000000
    27  B    3.280365   0.000000
    28  B    4.087966   1.721680   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.320612    1.645888   -0.623884
      2          6           0       -0.561515    2.729604   -0.338022
      3          6           0        0.749559    2.692456    0.334545
      4          6           0        1.432858    1.565173    0.642806
      5          1           0       -2.287829    1.847255   -1.087363
      6          1           0       -0.928430    3.728292   -0.579285
      7          1           0        1.179502    3.668936    0.562881
      8          1           0        2.407380    1.706707    1.112694
      9          7           0       -1.781757   -0.783313    0.166800
     10          7           0        1.725067   -0.889140   -0.154184
     11          6           0        3.169053   -0.890690    0.059221
     12          1           0        3.482118   -1.775071    0.631992
     13          1           0        3.484457   -0.002912    0.604051
     14          6           0        1.294056   -2.085879   -0.868133
     15          1           0        0.253315   -1.988289   -1.173747
     16          1           0        1.399163   -2.989839   -0.249760
     17          6           0       -3.208703   -0.716842   -0.132260
     18          1           0       -3.807683   -0.680571    0.788895
     19          1           0       -3.525565   -1.607327   -0.692902
     20          1           0        3.709039   -0.915714   -0.898179
     21          1           0        1.904944   -2.233172   -1.769918
     22          1           0       -3.442125    0.162963   -0.728912
     23          6           0       -1.453237   -1.995964    0.905967
     24          1           0       -0.431069   -1.946252    1.278664
     25          1           0       -1.557530   -2.898020    0.284062
     26          1           0       -2.126911   -2.111996    1.766487
     27          5           0       -0.839703    0.232854   -0.132346
     28          5           0        0.854764    0.183088    0.168465
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0136108      0.8426862      0.5047398
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.7814216557 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989123.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750002174     A.U. after   11 cycles
             Convg  =    0.4725D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000127459    0.000173203   -0.000822535
      2        6           0.000300215   -0.000049463    0.000499652
      3        6          -0.000323363   -0.000049948    0.000032003
      4        6           0.000010526   -0.000100873   -0.000404568
      5        1          -0.000004437   -0.000036587    0.000145138
      6        1          -0.000039487   -0.000011854   -0.000018274
      7        1           0.000074880    0.000017820   -0.000068953
      8        1          -0.000019663    0.000038683   -0.000020633
      9        7          -0.000061476    0.000457407   -0.000598356
     10        7          -0.000084575   -0.000172049   -0.000076139
     11        6          -0.000010066    0.000205407    0.000342132
     12        1          -0.000491531   -0.000311717   -0.000480060
     13        1          -0.000108769   -0.000127441    0.000023974
     14        6           0.000164011   -0.000011635    0.000153381
     15        1           0.000188092    0.000030637    0.000061463
     16        1           0.000337300    0.000429988    0.000087655
     17        6           0.000076978    0.000064997    0.000043409
     18        1           0.000029156    0.000051880    0.000037229
     19        1          -0.000038611   -0.000019289   -0.000009669
     20        1          -0.000054301   -0.000093924    0.000015440
     21        1          -0.000063573   -0.000168816    0.000045903
     22        1           0.000040529   -0.000064290   -0.000000240
     23        6           0.000484081   -0.000306868    0.000016282
     24        1           0.000126921    0.000230454    0.000138477
     25        1          -0.000723561   -0.000482053   -0.000048691
     26        1           0.000040295    0.000192345    0.000073606
     27        5          -0.000324565   -0.000599522    0.001059458
     28        5           0.000347537    0.000713506   -0.000227084
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001059458 RMS     0.000282671

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000635758 RMS     0.000114507
 Search for a local minimum.
 Step number  30 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30
 DE= -8.61D-05 DEPred=-6.11D-05 R= 1.41D+00
 SS=  1.41D+00  RLast= 1.78D-01 DXNew= 5.0454D+00 5.3548D-01
 Trust test= 1.41D+00 RLast= 1.78D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00106   0.00254   0.00353   0.00619   0.00999
     Eigenvalues ---    0.01031   0.01228   0.01291   0.01506   0.01718
     Eigenvalues ---    0.01827   0.01927   0.02040   0.02118   0.02306
     Eigenvalues ---    0.02713   0.03395   0.04125   0.04430   0.05613
     Eigenvalues ---    0.05807   0.06673   0.06859   0.07209   0.07353
     Eigenvalues ---    0.07566   0.08169   0.09050   0.09552   0.09812
     Eigenvalues ---    0.11012   0.11653   0.11795   0.13514   0.13710
     Eigenvalues ---    0.15450   0.15905   0.15996   0.16012   0.16038
     Eigenvalues ---    0.16206   0.16297   0.17417   0.17702   0.19008
     Eigenvalues ---    0.20292   0.21937   0.22356   0.22764   0.24551
     Eigenvalues ---    0.24905   0.25846   0.27995   0.30483   0.31148
     Eigenvalues ---    0.31787   0.31883   0.31921   0.32238   0.32749
     Eigenvalues ---    0.33305   0.35000   0.35015   0.35432   0.35537
     Eigenvalues ---    0.35716   0.36272   0.36619   0.37229   0.37253
     Eigenvalues ---    0.37431   0.38007   0.39250   0.40334   0.42472
     Eigenvalues ---    0.45260   0.50246   0.57302
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-5.82438218D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.02326    0.21075   -0.50782    0.36034   -0.08653
 Iteration  1 RMS(Cart)=  0.00642546 RMS(Int)=  0.00005256
 Iteration  2 RMS(Cart)=  0.00002745 RMS(Int)=  0.00004852
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004852
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55804   0.00030   0.00001   0.00063   0.00064   2.55868
    R2        2.06220  -0.00006  -0.00006  -0.00011  -0.00017   2.06203
    R3        2.96967  -0.00020  -0.00002  -0.00115  -0.00117   2.96850
    R4        2.78543  -0.00029   0.00016  -0.00046  -0.00032   2.78512
    R5        2.06163   0.00002  -0.00001   0.00005   0.00004   2.06167
    R6        2.55825   0.00002   0.00044  -0.00059  -0.00015   2.55810
    R7        2.06188  -0.00007   0.00000  -0.00010  -0.00010   2.06178
    R8        2.06190  -0.00002   0.00007   0.00002   0.00009   2.06199
    R9        2.96955  -0.00032  -0.00058  -0.00047  -0.00105   2.96850
   R10        2.75798  -0.00013  -0.00058   0.00001  -0.00057   2.75741
   R11        2.75461   0.00013  -0.00047   0.00077   0.00030   2.75491
   R12        2.67885   0.00010   0.00156  -0.00024   0.00134   2.68019
   R13        2.75838  -0.00019   0.00012  -0.00013   0.00001   2.75839
   R14        2.75646  -0.00017   0.00031  -0.00032   0.00000   2.75646
   R15        2.67995  -0.00037  -0.00044   0.00013  -0.00036   2.67959
   R16        2.07716   0.00002  -0.00060   0.00017  -0.00043   2.07672
   R17        2.05665   0.00004   0.00010  -0.00008   0.00003   2.05668
   R18        2.07769  -0.00010   0.00002  -0.00010  -0.00008   2.07760
   R19        9.35015  -0.00023  -0.01275  -0.01536  -0.02792   9.32223
   R20        7.50212  -0.00027  -0.01456  -0.01984  -0.03459   7.46753
   R21        2.05804  -0.00020   0.00006  -0.00018  -0.00012   2.05792
   R22        2.07919  -0.00013   0.00033  -0.00005   0.00028   2.07947
   R23        2.07706  -0.00018  -0.00018  -0.00008  -0.00026   2.07680
   R24        5.68033   0.00064  -0.00732  -0.00783  -0.01514   5.66519
   R25        2.07751  -0.00005   0.00010  -0.00017  -0.00007   2.07744
   R26        2.07671   0.00000   0.00015   0.00007   0.00022   2.07693
   R27        2.05671  -0.00007  -0.00005   0.00003  -0.00002   2.05669
   R28        2.05816  -0.00004  -0.00024   0.00023  -0.00020   2.05796
   R29        2.07986  -0.00018   0.00005  -0.00050  -0.00045   2.07940
   R30        2.07680  -0.00019   0.00008  -0.00028  -0.00021   2.07660
   R31        3.25350   0.00001  -0.00094   0.00027  -0.00066   3.25285
    A1        2.02527  -0.00004   0.00044  -0.00031   0.00012   2.02539
    A2        2.07396  -0.00014  -0.00052  -0.00085  -0.00133   2.07263
    A3        2.17730   0.00017  -0.00007   0.00096   0.00089   2.17819
    A4        2.18337   0.00000  -0.00023   0.00019  -0.00004   2.18333
    A5        2.09159  -0.00004   0.00027  -0.00022   0.00005   2.09164
    A6        2.00769   0.00003  -0.00009   0.00015   0.00006   2.00774
    A7        2.18198  -0.00005   0.00028  -0.00015   0.00013   2.18211
    A8        2.00802   0.00009  -0.00024   0.00051   0.00027   2.00829
    A9        2.09287  -0.00003  -0.00001  -0.00045  -0.00046   2.09241
   A10        2.02735  -0.00008   0.00018  -0.00074  -0.00056   2.02679
   A11        2.06912   0.00016   0.00020   0.00069   0.00089   2.07001
   A12        2.18053  -0.00008  -0.00042   0.00002  -0.00041   2.18013
   A13        1.94137   0.00002   0.00014   0.00020   0.00034   1.94171
   A14        2.18200   0.00000   0.00030  -0.00004   0.00024   2.18224
   A15        2.15744  -0.00003  -0.00037  -0.00035  -0.00065   2.15679
   A16        1.94228   0.00007   0.00055   0.00000   0.00053   1.94281
   A17        2.18295  -0.00015  -0.00157  -0.00068  -0.00217   2.18078
   A18        2.15355   0.00008   0.00102   0.00090   0.00186   2.15541
   A19        1.93777  -0.00018  -0.00027  -0.00181  -0.00200   1.93577
   A20        1.93801   0.00003   0.00013  -0.00060  -0.00041   1.93759
   A21        1.93753  -0.00004  -0.00047   0.00095   0.00039   1.93792
   A22        1.88905   0.00013   0.00045   0.00043   0.00085   1.88990
   A23        1.87084   0.00004   0.00028   0.00018   0.00046   1.87129
   A24        1.88826   0.00003  -0.00010   0.00092   0.00083   1.88909
   A25        1.34968   0.00011   0.00132   0.00321   0.00451   1.35419
   A26        1.40892   0.00010   0.00089   0.00224   0.00328   1.41220
   A27        1.92432  -0.00006  -0.00011  -0.00015  -0.00027   1.92405
   A28        1.95061   0.00014   0.00114   0.00119   0.00235   1.95296
   A29        1.92548   0.00003  -0.00042  -0.00016  -0.00058   1.92490
   A30        1.89930  -0.00008  -0.00068  -0.00056  -0.00125   1.89804
   A31        1.88904   0.00000   0.00011  -0.00019  -0.00009   1.88895
   A32        1.87331  -0.00003  -0.00007  -0.00018  -0.00024   1.87307
   A33        1.55154   0.00000   0.00419   0.00584   0.00995   1.56150
   A34        1.94175  -0.00008   0.00004  -0.00061  -0.00057   1.94119
   A35        1.92788   0.00009   0.00017   0.00100   0.00117   1.92905
   A36        1.93783   0.00001   0.00018  -0.00014   0.00004   1.93787
   A37        1.87245   0.00001  -0.00039   0.00013  -0.00025   1.87220
   A38        1.89211   0.00000  -0.00020  -0.00034  -0.00054   1.89158
   A39        1.88969  -0.00001   0.00017  -0.00004   0.00012   1.88982
   A40        1.73107  -0.00006   0.00176   0.00216   0.00400   1.73506
   A41        1.92524  -0.00008   0.00079  -0.00071   0.00007   1.92531
   A42        1.95405  -0.00004  -0.00013  -0.00074  -0.00077   1.95328
   A43        1.92488   0.00002  -0.00020  -0.00003  -0.00025   1.92463
   A44        1.67078   0.00014   0.00140   0.00206   0.00338   1.67416
   A45        2.29096  -0.00004  -0.00288  -0.00374  -0.00657   2.28439
   A46        1.89621   0.00009  -0.00054   0.00047  -0.00008   1.89613
   A47        1.88828   0.00003  -0.00019   0.00064   0.00042   1.88870
   A48        1.87321  -0.00001   0.00025   0.00045   0.00066   1.87387
   A49        1.60298  -0.00006   0.00053  -0.00210  -0.00163   1.60135
   A50        2.10272  -0.00004   0.00013   0.00001   0.00011   2.10283
   A51        1.96257   0.00011   0.00124   0.00074   0.00196   1.96453
   A52        2.20987  -0.00004  -0.00173  -0.00044  -0.00211   2.20776
   A53        2.10352  -0.00007   0.00074  -0.00005   0.00070   2.10422
   A54        1.97076  -0.00013  -0.00022  -0.00092  -0.00113   1.96962
   A55        2.19702   0.00022  -0.00052   0.00166   0.00112   2.19814
    D1        3.09723  -0.00001  -0.00096   0.00044  -0.00051   3.09672
    D2       -0.00726  -0.00003   0.00071  -0.00353  -0.00281  -0.01007
    D3        0.07339   0.00010   0.00014   0.00211   0.00226   0.07565
    D4       -3.03109   0.00008   0.00181  -0.00185  -0.00005  -3.03114
    D5        2.62747   0.00001  -0.00220   0.00040  -0.00178   2.62569
    D6       -0.38707  -0.00016   0.00073  -0.00205  -0.00130  -0.38836
    D7       -0.38529   0.00015  -0.00102   0.00234   0.00132  -0.38397
    D8        2.88336  -0.00002   0.00190  -0.00011   0.00181   2.88516
    D9        0.11721   0.00000  -0.00064  -0.00086  -0.00151   0.11570
   D10       -3.05131  -0.00003   0.00068  -0.00475  -0.00408  -3.05538
   D11       -3.05991   0.00002  -0.00223   0.00293   0.00070  -3.05921
   D12        0.05476  -0.00001  -0.00091  -0.00096  -0.00187   0.05289
   D13        3.10847   0.00000  -0.00068  -0.00074  -0.00142   3.10705
   D14        0.08022  -0.00003  -0.00030  -0.00044  -0.00075   0.07946
   D15       -0.00498   0.00003  -0.00206   0.00331   0.00125  -0.00373
   D16       -3.03324   0.00000  -0.00168   0.00361   0.00192  -3.03132
   D17        2.59083   0.00013   0.00148   0.00526   0.00676   2.59759
   D18       -0.39512   0.00000   0.00147   0.00063   0.00212  -0.39300
   D19       -0.42662   0.00010   0.00185   0.00564   0.00749  -0.41913
   D20        2.87062  -0.00003   0.00184   0.00101   0.00285   2.87347
   D21        1.08459  -0.00002  -0.00765  -0.00135  -0.00899   1.07560
   D22       -0.99298  -0.00003  -0.00730  -0.00178  -0.00908  -1.00205
   D23       -3.08960  -0.00007  -0.00775  -0.00229  -0.01004  -3.09964
   D24       -1.98504   0.00006  -0.00929   0.00144  -0.00785  -1.99289
   D25        2.22057   0.00005  -0.00894   0.00101  -0.00793   2.21264
   D26        0.12395   0.00001  -0.00939   0.00050  -0.00889   0.11506
   D27        2.95423   0.00009  -0.00074   0.00123   0.00036   2.95459
   D28       -2.96098   0.00001  -0.00333  -0.00221  -0.00552  -2.96649
   D29        1.20834  -0.00002  -0.00310  -0.00182  -0.00494   1.20340
   D30       -0.87615   0.00000  -0.00319  -0.00189  -0.00510  -0.88126
   D31       -0.25812   0.00002   0.00090  -0.00150  -0.00073  -0.25884
   D32        0.10986  -0.00007  -0.00169  -0.00494  -0.00660   0.10326
   D33       -2.00401  -0.00010  -0.00146  -0.00455  -0.00602  -2.01003
   D34        2.19468  -0.00007  -0.00155  -0.00461  -0.00619   2.18849
   D35        0.17270  -0.00009   0.00403  -0.00145   0.00251   0.17521
   D36       -3.11533   0.00012   0.00089   0.00148   0.00230  -3.11303
   D37       -2.88834   0.00000   0.00217   0.00165   0.00374  -2.88460
   D38        0.10682   0.00021  -0.00097   0.00457   0.00353   0.11035
   D39       -1.02546   0.00011  -0.00111   0.00531   0.00420  -1.02127
   D40       -3.12800   0.00006  -0.00159   0.00638   0.00475  -3.12326
   D41        1.05381   0.00002  -0.00123   0.00498   0.00372   1.05753
   D42        2.21433   0.00009  -0.00127   0.00283   0.00159   2.21592
   D43        0.11180   0.00004  -0.00175   0.00391   0.00214   0.11393
   D44       -1.98958   0.00000  -0.00139   0.00250   0.00111  -1.98847
   D45       -2.96655   0.00000   0.00110   0.00245   0.00356  -2.96298
   D46        1.20180   0.00004   0.00127   0.00246   0.00376   1.20556
   D47       -0.88098  -0.00003   0.00090   0.00201   0.00292  -0.87806
   D48        0.07879   0.00000   0.00108   0.00477   0.00586   0.08465
   D49       -2.03604   0.00005   0.00125   0.00478   0.00605  -2.02999
   D50        2.16436  -0.00002   0.00087   0.00434   0.00521   2.16957
   D51        0.13093  -0.00006   0.00234   0.00256   0.00483   0.13575
   D52        3.09537   0.00005   0.00239   0.00755   0.00989   3.10527
   D53       -2.90103  -0.00008   0.00222  -0.00015   0.00202  -2.89901
   D54        0.06342   0.00003   0.00227   0.00485   0.00709   0.07051
   D55       -0.15399  -0.00014  -0.00176  -0.00364  -0.00552  -0.15951
   D56       -0.24626  -0.00012  -0.00127  -0.00327  -0.00470  -0.25096
   D57        1.97729  -0.00014  -0.00148  -0.00524  -0.00673   1.97056
   D58        1.88502  -0.00012  -0.00098  -0.00486  -0.00591   1.87911
   D59       -2.27285  -0.00001  -0.00121  -0.00385  -0.00509  -2.27794
   D60       -2.36512   0.00000  -0.00072  -0.00347  -0.00427  -2.36939
   D61       -0.02836   0.00001   0.00040   0.00330   0.00374  -0.02463
   D62        1.95058  -0.00001   0.00121   0.00337   0.00442   1.95500
   D63       -2.25406   0.00010   0.00103   0.00397   0.00499  -2.24908
   D64        1.77225  -0.00014  -0.00459  -0.00397  -0.00858   1.76367
   D65       -0.35703  -0.00010  -0.00474  -0.00418  -0.00891  -0.36594
   D66       -2.39759  -0.00004  -0.00447  -0.00356  -0.00803  -2.40562
   D67       -1.21710   0.00001   0.00361  -0.00041   0.00320  -1.21390
   D68        1.72787   0.00002  -0.00004   0.00212   0.00207   1.72994
   D69       -0.05795   0.00003  -0.00263  -0.00100  -0.00363  -0.06158
   D70       -0.40268   0.00009  -0.00058   0.00317   0.00254  -0.40015
   D71       -2.44069   0.00001  -0.00021   0.00194   0.00173  -2.43896
   D72        0.53458   0.00011  -0.00145   0.00070  -0.00079   0.53379
   D73       -2.44145   0.00001  -0.00158  -0.00403  -0.00566  -2.44711
   D74       -2.47053  -0.00008   0.00150  -0.00198  -0.00049  -2.47102
   D75        0.83663  -0.00018   0.00137  -0.00671  -0.00537   0.83126
         Item               Value     Threshold  Converged?
 Maximum Force            0.000636     0.000450     NO 
 RMS     Force            0.000115     0.000300     YES
 Maximum Displacement     0.027471     0.001800     NO 
 RMS     Displacement     0.006423     0.001200     NO 
 Predicted change in Energy=-1.441565D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.031463   -0.483992    0.438474
      2          6           0        0.050270   -0.028648    1.713467
      3          6           0        1.237180   -0.003453    2.586826
      4          6           0        2.495951   -0.312208    2.196147
      5          1           0       -0.939451   -0.474466   -0.059433
      6          1           0       -0.871210    0.327470    2.176401
      7          1           0        1.049907    0.319308    3.612076
      8          1           0        3.272900   -0.212483    2.955772
      9          7           0        1.253094   -2.134510   -1.149925
     10          7           0        4.005088   -0.317506    0.082853
     11          6           0        5.184728    0.147872    0.805714
     12          1           0        6.058706   -0.476608    0.573571
     13          1           0        5.020202    0.118677    1.881159
     14          6           0        4.227222   -0.304404   -1.358731
     15          1           0        3.290323   -0.478334   -1.885887
     16          1           0        4.954854   -1.069458   -1.668803
     17          6           0        0.035431   -2.511674   -1.859989
     18          1           0       -0.267222   -3.539242   -1.612916
     19          1           0        0.194662   -2.470808   -2.946688
     20          1           0        5.438271    1.179989    0.524335
     21          1           0        4.623383    0.670888   -1.674412
     22          1           0       -0.785706   -1.842561   -1.609915
     23          6           0        2.370425   -2.992870   -1.524193
     24          1           0        3.218847   -2.818347   -0.864122
     25          1           0        2.691223   -2.820068   -2.562483
     26          1           0        2.082676   -4.050185   -1.441489
     27          5           0        1.335907   -1.129359   -0.152740
     28          5           0        2.756643   -0.627468    0.679485
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353994   0.000000
     3  C    2.509998   1.473820   0.000000
     4  C    3.031935   2.508933   1.353686   0.000000
     5  H    1.091181   2.078816   3.458650   4.112902   0.000000
     6  H    2.119831   1.090987   2.173307   3.427441   2.376281
     7  H    3.428450   2.173721   1.091047   2.120074   4.250600
     8  H    4.113080   3.458679   2.079417   1.091158   5.186907
     9  N    2.596075   3.752394   4.301740   4.007702   2.958408
    10  N    3.992979   4.287532   3.745641   2.596831   4.949076
    11  C    5.204830   5.217072   4.333405   3.061780   6.216217
    12  H    6.028761   6.131993   5.246350   3.918291   7.026728
    13  H    5.228008   4.974942   3.850213   2.580062   6.295648
    14  C    4.567996   5.192434   4.959672   3.954051   5.330254
    15  H    4.002855   4.863693   4.944297   4.161926   4.607270
    16  H    5.387315   6.047973   5.750465   4.643002   6.138967
    17  C    3.065035   4.351463   5.244953   5.229154   2.888358
    18  H    3.692149   4.846638   5.692351   5.705947   3.501151
    19  H    3.928535   5.263273   6.147720   6.033592   3.688880
    20  H    5.657719   5.648486   4.827378   3.698494   6.614632
    21  H    5.184955   5.734147   5.484456   4.524784   5.904669
    22  H    2.590246   3.877371   5.008695   5.253319   2.073480
    23  C    3.951869   4.965095   5.207815   4.587225   4.409440
    24  H    4.159974   4.946338   4.874389   4.021014   4.840738
    25  H    4.640831   5.748949   6.046730   5.382569   4.994888
    26  H    4.523214   5.500652   5.772194   5.232175   4.881505
    27  B    1.570861   2.519356   2.963550   2.744213   2.369566
    28  B    2.739576   2.958405   2.517164   1.570863   3.772337
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.398316   0.000000
     8  H    4.251190   2.378074   0.000000
     9  N    4.651716   5.360892   4.962918   0.000000
    10  N    5.345766   4.646939   2.966613   3.520613   0.000000
    11  C    6.211717   5.000181   2.899602   4.948892   1.459676
    12  H    7.158166   5.912196   3.674964   5.367772   2.117419
    13  H    5.902499   4.335847   2.077865   5.334363   2.110596
    14  C    6.236219   5.932392   4.419742   3.498331   1.458657
    15  H    5.871104   5.990267   4.848984   2.726694   2.100641
    16  H    7.118990   6.713044   4.995005   3.886720   2.129739
    17  C    5.017488   6.243966   6.241718   1.459160   4.934287
    18  H    5.447494   6.627502   6.668786   2.121083   5.613185
    19  H    5.934011   7.178689   7.029553   2.112281   5.322985
    20  H    6.577664   5.434396   3.541143   5.595066   2.119296
    21  H    6.718426   6.390641   4.903341   4.416355   2.108837
    22  H    4.364922   5.942419   6.322574   2.110339   5.304994
    23  C    5.935255   6.252643   5.349309   1.457836   3.523108
    24  H    5.989115   5.880945   4.624396   2.100833   2.787318
    25  H    6.712298   7.118622   6.130986   2.129207   3.871287
    26  H    6.401440   6.759999   5.956551   2.107848   4.466786
    27  B    3.524005   4.044041   3.775639   1.418297   2.799846
    28  B    4.039057   3.522701   2.370700   2.806881   1.417978
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098955   0.000000
    13  H    1.088349   1.772750   0.000000
    14  C    2.409604   2.667916   3.362246   0.000000
    15  H    3.350466   3.703091   4.188023   1.089002   0.000000
    16  H    2.767303   2.568696   3.744084   1.100409   1.779668
    17  C    6.379218   6.807610   6.764827   4.763866   3.837899
    18  H    7.012014   7.360558   7.317499   5.543358   4.701042
    19  H    6.770433   7.124329   7.300642   4.845250   3.831236
    20  H    1.099420   1.769655   1.772607   2.686262   3.629448
    21  H    2.596089   2.903502   3.620011   1.098996   1.772705
    22  H    6.741155   7.312962   7.052845   5.249616   4.307120
    23  C    4.817990   4.933113   5.319724   3.271532   2.701838
    24  H    3.930838   3.951645   4.405401   2.753428   2.554364
    25  H    5.135269   5.163970   5.814320   3.183847   2.510065
    26  H    5.682986   5.713119   6.086744   4.317036   3.796580
    27  B    4.166938   4.822701   4.389575   3.239548   2.692095
    28  B    2.551996   3.307203   2.669167   2.534028   2.624536
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.130035   0.000000
    18  H    5.776940   1.099336   0.000000
    19  H    5.124080   1.099063   1.770265   0.000000
    20  H    3.178610   6.964486   7.706597   7.271297   0.000000
    21  H    1.771641   5.586810   6.453449   5.576963   2.399524
    22  H    5.792683   1.088354   1.774137   1.772787   7.240768
    23  C    3.224856   2.407593   2.695102   2.651412   5.569641
    24  H    2.592266   3.349617   3.637727   3.688300   4.779158
    25  H    2.997887   2.764387   3.189245   2.549983   5.751103
    26  H    4.145577   2.594873   2.410906   2.885247   6.517607
    27  B    3.924132   2.552789   3.241863   3.302737   4.756145
    28  B    3.246836   4.171829   4.783021   4.807367   3.237608
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.964883   0.000000
    23  C    4.303662   3.360315   0.000000
    24  H    3.847604   4.188652   1.089023   0.000000
    25  H    4.087627   3.735229   1.100372   1.778432   0.000000
    26  H    5.366375   3.623476   1.098888   1.772474   1.772045
    27  B    4.045229   2.670816   2.534519   2.627586   3.240716
    28  B    3.272809   4.389310   3.255839   2.719615   3.914350
                   26         27         28
    26  H    0.000000
    27  B    3.278683   0.000000
    28  B    4.082616   1.721332   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.331388    1.641280   -0.622544
      2          6           0       -0.577478    2.728578   -0.334962
      3          6           0        0.735655    2.696489    0.333465
      4          6           0        1.425622    1.572118    0.637114
      5          1           0       -2.301293    1.838628   -1.081907
      6          1           0       -0.949878    3.725920   -0.573460
      7          1           0        1.162753    3.674439    0.560586
      8          1           0        2.401390    1.718248    1.103106
      9          7           0       -1.776507   -0.791520    0.166731
     10          7           0        1.728069   -0.881898   -0.156526
     11          6           0        3.170611   -0.878157    0.066442
     12          1           0        3.481403   -1.763562    0.638427
     13          1           0        3.478212    0.009051    0.616666
     14          6           0        1.305281   -2.080584   -0.872125
     15          1           0        0.267351   -1.984704   -1.187455
     16          1           0        1.404737   -2.984745   -0.252849
     17          6           0       -3.203956   -0.734804   -0.130455
     18          1           0       -3.801759   -0.710072    0.791803
     19          1           0       -3.515192   -1.623502   -0.697278
     20          1           0        3.717366   -0.898373   -0.887170
     21          1           0        1.924547   -2.227902   -1.768004
     22          1           0       -3.445474    0.147772   -0.719729
     23          6           0       -1.438647   -2.000757    0.907597
     24          1           0       -0.414544   -1.945955    1.273905
     25          1           0       -1.542799   -2.904364    0.288353
     26          1           0       -2.106941   -2.116829    1.772157
     27          5           0       -0.840957    0.231092   -0.134231
     28          5           0        0.853955    0.187887    0.163078
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0129882      0.8434815      0.5048456
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.8262877030 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989123.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750019383     A.U. after   10 cycles
             Convg  =    0.3414D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000046656    0.000198518   -0.000320524
      2        6           0.000210044    0.000017464    0.000165879
      3        6          -0.000362014    0.000126933   -0.000031621
      4        6           0.000257803   -0.000116530   -0.000159584
      5        1          -0.000018794    0.000036213    0.000093289
      6        1          -0.000047656   -0.000090001   -0.000002769
      7        1           0.000015651   -0.000054375   -0.000024493
      8        1          -0.000059576    0.000048642   -0.000005848
      9        7           0.000129720    0.000746009   -0.000216574
     10        7           0.000095948   -0.000193661    0.000085317
     11        6          -0.000054076    0.000193466    0.000131026
     12        1          -0.000284384   -0.000287301   -0.000362643
     13        1           0.000005615   -0.000101703   -0.000035882
     14        6           0.000019147   -0.000022957    0.000093858
     15        1           0.000043198   -0.000016063    0.000029673
     16        1           0.000355225    0.000462261    0.000344153
     17        6          -0.000068695   -0.000075059    0.000099889
     18        1          -0.000012747    0.000011588    0.000021271
     19        1           0.000035910   -0.000001521    0.000050674
     20        1          -0.000023978   -0.000064091    0.000035444
     21        1          -0.000060416   -0.000110287    0.000011487
     22        1           0.000047493   -0.000015353   -0.000034243
     23        6           0.000320324   -0.000049087   -0.000020736
     24        1           0.000131924    0.000217491    0.000190982
     25        1          -0.000645541   -0.000523915   -0.000191149
     26        1           0.000049669    0.000113793    0.000034428
     27        5          -0.000225987   -0.000888750    0.000345628
     28        5           0.000099535    0.000438275   -0.000326932
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000888750 RMS     0.000225741

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000578049 RMS     0.000089833
 Search for a local minimum.
 Step number  31 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31
 DE= -1.72D-05 DEPred=-1.44D-05 R= 1.19D+00
 SS=  1.41D+00  RLast= 6.52D-02 DXNew= 5.0454D+00 1.9565D-01
 Trust test= 1.19D+00 RLast= 6.52D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00116   0.00219   0.00313   0.00541   0.00993
     Eigenvalues ---    0.01020   0.01193   0.01357   0.01444   0.01662
     Eigenvalues ---    0.01858   0.01915   0.02035   0.02175   0.02293
     Eigenvalues ---    0.02736   0.03327   0.03994   0.04370   0.05594
     Eigenvalues ---    0.05864   0.06704   0.06867   0.07234   0.07339
     Eigenvalues ---    0.07549   0.08209   0.09014   0.09544   0.09924
     Eigenvalues ---    0.10991   0.11667   0.11967   0.13541   0.13999
     Eigenvalues ---    0.15554   0.15918   0.15993   0.16017   0.16060
     Eigenvalues ---    0.16240   0.16290   0.17315   0.17848   0.18792
     Eigenvalues ---    0.20181   0.21838   0.22251   0.23131   0.24340
     Eigenvalues ---    0.24908   0.25651   0.28001   0.30479   0.31141
     Eigenvalues ---    0.31749   0.31879   0.31944   0.32188   0.32769
     Eigenvalues ---    0.33362   0.34981   0.35014   0.35385   0.35540
     Eigenvalues ---    0.35824   0.36212   0.36618   0.37222   0.37256
     Eigenvalues ---    0.37424   0.38060   0.39315   0.40238   0.42535
     Eigenvalues ---    0.44725   0.52204   0.58119
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-3.63259333D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.66711   -0.51483   -0.30753    0.24461   -0.08937
 Iteration  1 RMS(Cart)=  0.00620608 RMS(Int)=  0.00003055
 Iteration  2 RMS(Cart)=  0.00002735 RMS(Int)=  0.00001950
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001950
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55868   0.00001   0.00039  -0.00011   0.00028   2.55896
    R2        2.06203  -0.00003  -0.00015  -0.00007  -0.00022   2.06181
    R3        2.96850  -0.00001  -0.00084   0.00059  -0.00026   2.96824
    R4        2.78512  -0.00022  -0.00036  -0.00037  -0.00072   2.78439
    R5        2.06167   0.00001   0.00003   0.00003   0.00006   2.06173
    R6        2.55810   0.00019  -0.00027   0.00082   0.00055   2.55865
    R7        2.06178  -0.00004  -0.00010  -0.00002  -0.00011   2.06167
    R8        2.06199  -0.00004   0.00003   0.00007   0.00010   2.06209
    R9        2.96850  -0.00009  -0.00084  -0.00022  -0.00106   2.96744
   R10        2.75741  -0.00005  -0.00046   0.00000  -0.00046   2.75695
   R11        2.75491   0.00004   0.00051   0.00008   0.00060   2.75551
   R12        2.68019  -0.00036   0.00126  -0.00044   0.00082   2.68101
   R13        2.75839  -0.00007   0.00047   0.00000   0.00046   2.75885
   R14        2.75646  -0.00027  -0.00024  -0.00038  -0.00063   2.75584
   R15        2.67959  -0.00018  -0.00044  -0.00039  -0.00081   2.67878
   R16        2.07672   0.00010   0.00007  -0.00017  -0.00009   2.07663
   R17        2.05668  -0.00003  -0.00017   0.00004  -0.00013   2.05655
   R18        2.07760  -0.00007  -0.00007  -0.00005  -0.00011   2.07749
   R19        9.32223  -0.00017  -0.01082  -0.00664  -0.01751   9.30472
   R20        7.46753  -0.00026  -0.01397  -0.01015  -0.02406   7.44347
   R21        2.05792  -0.00005  -0.00006   0.00014   0.00008   2.05799
   R22        2.07947  -0.00019   0.00014  -0.00032  -0.00019   2.07929
   R23        2.07680  -0.00012  -0.00022  -0.00006  -0.00028   2.07653
   R24        5.66519   0.00058  -0.00493  -0.00194  -0.00689   5.65830
   R25        2.07744   0.00000  -0.00001   0.00001   0.00000   2.07744
   R26        2.07693  -0.00004   0.00018  -0.00011   0.00007   2.07700
   R27        2.05669  -0.00005  -0.00003  -0.00003  -0.00006   2.05663
   R28        2.05796   0.00002  -0.00045   0.00049   0.00010   2.05806
   R29        2.07940  -0.00011  -0.00030   0.00004  -0.00026   2.07914
   R30        2.07660  -0.00012  -0.00024  -0.00006  -0.00030   2.07630
   R31        3.25285   0.00008  -0.00030   0.00036   0.00005   3.25289
    A1        2.02539  -0.00009   0.00005  -0.00044  -0.00039   2.02500
    A2        2.07263  -0.00004  -0.00101  -0.00026  -0.00129   2.07134
    A3        2.17819   0.00011   0.00089   0.00061   0.00150   2.17969
    A4        2.18333   0.00003   0.00005   0.00004   0.00008   2.18341
    A5        2.09164  -0.00006  -0.00009  -0.00027  -0.00036   2.09128
    A6        2.00774   0.00003   0.00011   0.00016   0.00027   2.00801
    A7        2.18211   0.00000  -0.00001   0.00022   0.00022   2.18233
    A8        2.00829   0.00002   0.00036  -0.00003   0.00033   2.00862
    A9        2.09241  -0.00002  -0.00040  -0.00013  -0.00053   2.09188
   A10        2.02679  -0.00006  -0.00077  -0.00032  -0.00109   2.02570
   A11        2.07001   0.00003   0.00088   0.00024   0.00112   2.07113
   A12        2.18013   0.00003  -0.00010   0.00007  -0.00003   2.18010
   A13        1.94171  -0.00001   0.00011  -0.00008   0.00005   1.94176
   A14        2.18224  -0.00001   0.00023   0.00011   0.00036   2.18260
   A15        2.15679   0.00002  -0.00051  -0.00028  -0.00084   2.15595
   A16        1.94281  -0.00006  -0.00005   0.00010   0.00002   1.94283
   A17        2.18078   0.00015  -0.00093   0.00043  -0.00052   2.18026
   A18        2.15541  -0.00009   0.00104  -0.00055   0.00051   2.15592
   A19        1.93577  -0.00009  -0.00114  -0.00097  -0.00219   1.93358
   A20        1.93759   0.00001  -0.00016   0.00004  -0.00012   1.93747
   A21        1.93792   0.00003   0.00008   0.00054   0.00065   1.93858
   A22        1.88990   0.00002   0.00062   0.00005   0.00067   1.89057
   A23        1.87129   0.00001   0.00011  -0.00011   0.00003   1.87132
   A24        1.88909   0.00002   0.00056   0.00048   0.00104   1.89012
   A25        1.35419   0.00008   0.00157   0.00061   0.00215   1.35634
   A26        1.41220   0.00004   0.00063  -0.00050   0.00007   1.41227
   A27        1.92405   0.00002  -0.00022   0.00032   0.00011   1.92416
   A28        1.95296  -0.00008   0.00144  -0.00107   0.00038   1.95334
   A29        1.92490   0.00003  -0.00032   0.00051   0.00018   1.92508
   A30        1.89804   0.00003  -0.00097   0.00014  -0.00082   1.89723
   A31        1.88895  -0.00001   0.00006  -0.00003   0.00002   1.88898
   A32        1.87307   0.00001  -0.00004   0.00015   0.00010   1.87317
   A33        1.56150  -0.00001   0.00460   0.00316   0.00777   1.56926
   A34        1.94119   0.00001  -0.00034   0.00031  -0.00003   1.94115
   A35        1.92905  -0.00006   0.00085  -0.00053   0.00032   1.92937
   A36        1.93787   0.00001   0.00012   0.00014   0.00026   1.93813
   A37        1.87220   0.00003  -0.00031   0.00013  -0.00018   1.87202
   A38        1.89158   0.00000  -0.00040   0.00005  -0.00035   1.89122
   A39        1.88982   0.00001   0.00006  -0.00010  -0.00004   1.88978
   A40        1.73506   0.00000   0.00160   0.00112   0.00266   1.73773
   A41        1.92531  -0.00013  -0.00022  -0.00064  -0.00086   1.92446
   A42        1.95328   0.00001  -0.00017  -0.00001  -0.00020   1.95308
   A43        1.92463   0.00003  -0.00004  -0.00003  -0.00005   1.92458
   A44        1.67416   0.00007   0.00158   0.00221   0.00383   1.67799
   A45        2.28439  -0.00005  -0.00313  -0.00302  -0.00614   2.27825
   A46        1.89613   0.00012  -0.00030   0.00053   0.00023   1.89636
   A47        1.88870   0.00002   0.00035   0.00010   0.00045   1.88916
   A48        1.87387  -0.00006   0.00041   0.00008   0.00049   1.87436
   A49        1.60135  -0.00017  -0.00170  -0.00420  -0.00590   1.59545
   A50        2.10283  -0.00002  -0.00048   0.00034  -0.00009   2.10274
   A51        1.96453   0.00003   0.00144   0.00038   0.00184   1.96637
   A52        2.20776   0.00000  -0.00084  -0.00053  -0.00141   2.20634
   A53        2.10422  -0.00008   0.00086  -0.00023   0.00063   2.10485
   A54        1.96962  -0.00009  -0.00099  -0.00009  -0.00110   1.96852
   A55        2.19814   0.00018   0.00056   0.00052   0.00109   2.19923
    D1        3.09672   0.00000   0.00115   0.00092   0.00206   3.09878
    D2       -0.01007   0.00003  -0.00133   0.00371   0.00238  -0.00769
    D3        0.07565   0.00008   0.00173   0.00174   0.00346   0.07911
    D4       -3.03114   0.00011  -0.00075   0.00453   0.00378  -3.02736
    D5        2.62569  -0.00001   0.00012   0.00056   0.00069   2.62637
    D6       -0.38836  -0.00013  -0.00101  -0.00081  -0.00184  -0.39020
    D7       -0.38397   0.00008   0.00083   0.00154   0.00238  -0.38159
    D8        2.88516  -0.00003  -0.00030   0.00017  -0.00014   2.88502
    D9        0.11570   0.00000  -0.00106  -0.00064  -0.00170   0.11400
   D10       -3.05538   0.00003  -0.00342   0.00220  -0.00122  -3.05660
   D11       -3.05921  -0.00003   0.00131  -0.00332  -0.00201  -3.06122
   D12        0.05289  -0.00001  -0.00105  -0.00048  -0.00153   0.05136
   D13        3.10705   0.00000  -0.00062  -0.00156  -0.00218   3.10488
   D14        0.07946  -0.00002  -0.00069  -0.00148  -0.00216   0.07730
   D15       -0.00373  -0.00003   0.00184  -0.00452  -0.00269  -0.00642
   D16       -3.03132  -0.00004   0.00177  -0.00444  -0.00267  -3.03399
   D17        2.59759   0.00007   0.00461   0.00354   0.00816   2.60575
   D18       -0.39300  -0.00001   0.00171   0.00221   0.00391  -0.38908
   D19       -0.41913   0.00006   0.00458   0.00366   0.00824  -0.41089
   D20        2.87347  -0.00002   0.00167   0.00232   0.00399   2.87746
   D21        1.07560  -0.00003  -0.00854  -0.00089  -0.00943   1.06617
   D22       -1.00205  -0.00003  -0.00848  -0.00091  -0.00939  -1.01145
   D23       -3.09964  -0.00001  -0.00920  -0.00052  -0.00973  -3.10936
   D24       -1.99289   0.00005  -0.00611   0.00284  -0.00326  -1.99615
   D25        2.21264   0.00005  -0.00605   0.00283  -0.00322   2.20942
   D26        0.11506   0.00007  -0.00677   0.00321  -0.00355   0.11150
   D27        2.95459   0.00005  -0.00125   0.00002  -0.00121   2.95338
   D28       -2.96649   0.00004  -0.00431  -0.00268  -0.00700  -2.97349
   D29        1.20340  -0.00004  -0.00366  -0.00290  -0.00656   1.19684
   D30       -0.88126   0.00001  -0.00403  -0.00298  -0.00701  -0.88827
   D31       -0.25884  -0.00003  -0.00361  -0.00363  -0.00721  -0.26605
   D32        0.10326  -0.00004  -0.00667  -0.00633  -0.01300   0.09026
   D33       -2.01003  -0.00012  -0.00602  -0.00655  -0.01257  -2.02260
   D34        2.18849  -0.00007  -0.00639  -0.00663  -0.01302   2.17548
   D35        0.17521  -0.00012   0.00087  -0.00215  -0.00126   0.17395
   D36       -3.11303   0.00001   0.00240  -0.00049   0.00191  -3.11112
   D37       -2.88460  -0.00002   0.00357   0.00201   0.00560  -2.87899
   D38        0.11035   0.00011   0.00510   0.00368   0.00877   0.11912
   D39       -1.02127   0.00004   0.00541   0.00709   0.01249  -1.00878
   D40       -3.12326   0.00007   0.00551   0.00766   0.01318  -3.11007
   D41        1.05753   0.00002   0.00485   0.00666   0.01152   1.06904
   D42        2.21592   0.00005   0.00494   0.00747   0.01238   2.22831
   D43        0.11393   0.00008   0.00504   0.00804   0.01308   0.12701
   D44       -1.98847   0.00003   0.00439   0.00705   0.01141  -1.97706
   D45       -2.96298  -0.00003   0.00153   0.00131   0.00284  -2.96014
   D46        1.20556  -0.00004   0.00194   0.00162   0.00355   1.20911
   D47       -0.87806  -0.00001   0.00126   0.00180   0.00305  -0.87501
   D48        0.08465  -0.00003   0.00188   0.00100   0.00287   0.08753
   D49       -2.02999  -0.00003   0.00229   0.00131   0.00358  -2.02641
   D50        2.16957  -0.00001   0.00161   0.00148   0.00309   2.17266
   D51        0.13575   0.00000   0.00094   0.00074   0.00170   0.13746
   D52        3.10527   0.00006   0.00411   0.00219   0.00634   3.11161
   D53       -2.89901   0.00000   0.00048   0.00112   0.00162  -2.89738
   D54        0.07051   0.00007   0.00365   0.00257   0.00626   0.07677
   D55       -0.15951  -0.00001  -0.00337  -0.00275  -0.00610  -0.16561
   D56       -0.25096  -0.00002  -0.00313  -0.00271  -0.00579  -0.25675
   D57        1.97056  -0.00003  -0.00388  -0.00328  -0.00718   1.96338
   D58        1.87911  -0.00004  -0.00365  -0.00325  -0.00688   1.87224
   D59       -2.27794   0.00001  -0.00285  -0.00275  -0.00561  -2.28355
   D60       -2.36939   0.00000  -0.00262  -0.00272  -0.00530  -2.37470
   D61       -0.02463   0.00007   0.00594   0.00762   0.01358  -0.01105
   D62        1.95500   0.00010   0.00637   0.00831   0.01474   1.96975
   D63       -2.24908   0.00006   0.00682   0.00893   0.01576  -2.23331
   D64        1.76367   0.00003  -0.00379  -0.00057  -0.00434   1.75933
   D65       -0.36594   0.00003  -0.00379  -0.00037  -0.00416  -0.37011
   D66       -2.40562   0.00002  -0.00333  -0.00049  -0.00382  -2.40944
   D67       -1.21390  -0.00005   0.00281   0.00046   0.00327  -1.21063
   D68        1.72994  -0.00001   0.00068   0.00147   0.00215   1.73209
   D69       -0.06158  -0.00004  -0.00174  -0.00072  -0.00240  -0.06398
   D70       -0.40015   0.00006   0.00127   0.00192   0.00320  -0.39695
   D71       -2.43896   0.00000   0.00079   0.00148   0.00228  -2.43668
   D72        0.53379   0.00008  -0.00067  -0.00107  -0.00173   0.53207
   D73       -2.44711   0.00003  -0.00378  -0.00241  -0.00618  -2.45329
   D74       -2.47102  -0.00003  -0.00196  -0.00263  -0.00457  -2.47559
   D75        0.83126  -0.00009  -0.00507  -0.00397  -0.00902   0.82224
         Item               Value     Threshold  Converged?
 Maximum Force            0.000578     0.000450     NO 
 RMS     Force            0.000090     0.000300     YES
 Maximum Displacement     0.033370     0.001800     NO 
 RMS     Displacement     0.006207     0.001200     NO 
 Predicted change in Energy=-1.114666D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.028278   -0.484945    0.439252
      2          6           0        0.047173   -0.031393    1.715041
      3          6           0        1.235137   -0.001728    2.586175
      4          6           0        2.494803   -0.305575    2.193523
      5          1           0       -0.943283   -0.477335   -0.057168
      6          1           0       -0.875467    0.319213    2.179946
      7          1           0        1.048622    0.319671    3.611926
      8          1           0        3.272002   -0.200493    2.952247
      9          7           0        1.253796   -2.130943   -1.151137
     10          7           0        4.004757   -0.317533    0.081333
     11          6           0        5.186192    0.142772    0.805000
     12          1           0        6.059277   -0.478566    0.561579
     13          1           0        5.025766    0.101019    1.880580
     14          6           0        4.227370   -0.304479   -1.359842
     15          1           0        3.289493   -0.471491   -1.887582
     16          1           0        4.949226   -1.074436   -1.670927
     17          6           0        0.037467   -2.510289   -1.861823
     18          1           0       -0.260447   -3.540253   -1.619005
     19          1           0        0.195377   -2.464110   -2.948538
     20          1           0        5.437605    1.177985    0.533493
     21          1           0        4.630414    0.668146   -1.674527
     22          1           0       -0.786634   -1.846242   -1.608168
     23          6           0        2.371880   -2.990964   -1.520544
     24          1           0        3.221137   -2.808564   -0.863594
     25          1           0        2.690001   -2.826413   -2.560849
     26          1           0        2.086057   -4.047799   -1.427760
     27          5           0        1.334209   -1.127002   -0.151921
     28          5           0        2.755560   -0.622701    0.677845
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354144   0.000000
     3  C    2.509838   1.473436   0.000000
     4  C    3.032060   2.508987   1.353978   0.000000
     5  H    1.091064   2.078603   3.458175   4.112852   0.000000
     6  H    2.119774   1.091020   2.173172   3.427720   2.375661
     7  H    3.428465   2.173550   1.090987   2.119962   4.250312
     8  H    4.113126   3.458149   2.079022   1.091211   5.186699
     9  N    2.596255   3.752203   4.301325   4.007345   2.959450
    10  N    3.996063   4.291078   3.747633   2.596430   4.952557
    11  C    5.208827   5.221880   4.336392   3.061468   6.220799
    12  H    6.032243   6.138065   5.253445   3.924110   7.029844
    13  H    5.234087   4.983104   3.857108   2.582446   6.302294
    14  C    4.571836   5.196492   4.961467   3.953251   5.335025
    15  H    4.006228   4.866747   4.945256   4.161067   4.611600
    16  H    5.386658   6.048376   5.750484   4.642124   6.138600
    17  C    3.065460   4.351894   5.245186   5.229254   2.889906
    18  H    3.695226   4.850010   5.695741   5.708758   3.505292
    19  H    3.927103   5.262038   6.146338   6.032199   3.688339
    20  H    5.659951   5.649373   4.823480   3.690086   6.618512
    21  H    5.193971   5.743224   5.489099   4.524464   5.915579
    22  H    2.590200   3.877194   5.008223   5.253031   2.074620
    23  C    3.951379   4.963097   5.205079   4.584835   4.410227
    24  H    4.158240   4.943287   4.870670   4.017272   4.840181
    25  H    4.644119   5.751514   6.048745   5.384866   4.998734
    26  H    4.518199   5.492338   5.762502   5.223505   4.878898
    27  B    1.570726   2.518406   2.961963   2.742778   2.370236
    28  B    2.741163   2.959862   2.517740   1.570301   3.773966
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.398475   0.000000
     8  H    4.250652   2.376798   0.000000
     9  N    4.651144   5.360445   4.963622   0.000000
    10  N    5.350347   4.648640   2.965261   3.517844   0.000000
    11  C    6.218144   5.002960   2.897002   4.945704   1.459919
    12  H    7.165629   5.920175   3.682597   5.362499   2.116039
    13  H    5.912849   4.343161   2.077274   5.329232   2.110671
    14  C    6.241638   5.934010   4.417878   3.495950   1.458325
    15  H    5.875108   5.990996   4.847442   2.727672   2.100460
    16  H    7.120290   6.713180   4.995057   3.878478   2.129634
    17  C    5.017512   6.244440   6.242807   1.458915   4.931878
    18  H    5.450300   6.631389   6.672971   2.120846   5.609727
    19  H    5.932533   7.177545   7.029143   2.112322   5.319708
    20  H    6.580515   5.429239   3.527097   5.593858   2.119924
    21  H    6.730040   6.395096   4.899679   4.417056   2.108567
    22  H    4.364275   5.942115   6.322847   2.110281   5.305543
    23  C    5.932635   6.249285   5.348159   1.458152   3.518456
    24  H    5.985674   5.876730   4.622257   2.100543   2.777082
    25  H    6.714362   7.120050   6.134200   2.129237   3.873524
    26  H    6.391946   6.749037   5.949176   2.107965   4.457988
    27  B    3.523040   4.042396   3.774827   1.418730   2.800263
    28  B    4.040776   3.522859   2.370206   2.806290   1.417549
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098905   0.000000
    13  H    1.088279   1.773084   0.000000
    14  C    2.409547   2.660461   3.361874   0.000000
    15  H    3.350341   3.697316   4.188252   1.089043   0.000000
    16  H    2.769109   2.563466   3.741758   1.100311   1.779099
    17  C    6.376523   6.801689   6.760742   4.761603   3.838363
    18  H    7.007592   7.353080   7.310951   5.538763   4.700161
    19  H    6.767062   7.116786   7.296090   4.841996   3.830106
    20  H    1.099360   1.769584   1.773164   2.692042   3.632735
    21  H    2.594796   2.890808   3.621701   1.098850   1.772634
    22  H    6.741973   7.310598   7.053168   5.251564   4.310780
    23  C    4.811321   4.923848   5.307646   3.268924   2.706376
    24  H    3.918677   3.938914   4.387806   2.743940   2.552476
    25  H    5.135754   5.158872   5.809642   3.188427   2.521574
    26  H    5.670709   5.699419   6.066275   4.313036   3.801273
    27  B    4.167229   4.822429   4.389383   3.241295   2.695431
    28  B    2.551487   3.308903   2.669115   2.533704   2.624760
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.120887   0.000000
    18  H    5.763995   1.099336   0.000000
    19  H    5.114936   1.099099   1.770174   0.000000
    20  H    3.189260   6.964366   7.704727   7.271201   0.000000
    21  H    1.771510   5.588621   6.452459   5.577068   2.405587
    22  H    5.787893   1.088321   1.773884   1.772765   7.243881
    23  C    3.215339   2.407696   2.690828   2.655919   5.567574
    24  H    2.577844   3.349803   3.636955   3.690646   4.770446
    25  H    2.994242   2.761251   3.178330   2.550435   5.758427
    26  H    4.134943   2.597897   2.408372   2.897500   6.510623
    27  B    3.921542   2.553191   3.243308   3.302403   4.756114
    28  B    3.245453   4.171442   4.783715   4.805828   3.233678
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.972516   0.000000
    23  C    4.302763   3.360695   0.000000
    24  H    3.838123   4.188399   1.089078   0.000000
    25  H    4.094229   3.735682   1.100232   1.778510   0.000000
    26  H    5.364213   3.623776   1.098729   1.772680   1.772124
    27  B    4.050413   2.671317   2.534609   2.625762   3.244858
    28  B    3.273380   4.389766   3.254043   2.714920   3.917880
                   26         27         28
    26  H    0.000000
    27  B    3.274767   0.000000
    28  B    4.075918   1.721357   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.341548    1.637256   -0.620391
      2          6           0       -0.592810    2.727839   -0.331038
      3          6           0        0.722640    2.700744    0.332190
      4          6           0        1.419856    1.579060    0.630471
      5          1           0       -2.313267    1.831170   -1.077096
      6          1           0       -0.972347    3.723866   -0.563867
      7          1           0        1.145634    3.680058    0.560820
      8          1           0        2.397372    1.730442    1.091217
      9          7           0       -1.771152   -0.799877    0.164696
     10          7           0        1.731106   -0.875299   -0.157371
     11          6           0        3.173187   -0.867221    0.070004
     12          1           0        3.484194   -1.758176    0.633091
     13          1           0        3.474697    0.014882    0.631553
     14          6           0        1.313937   -2.075757   -0.872623
     15          1           0        0.277545   -1.982087   -1.193766
     16          1           0        1.410510   -2.978575   -0.251112
     17          6           0       -3.199143   -0.751478   -0.130149
     18          1           0       -3.795771   -0.736264    0.793075
     19          1           0       -3.505289   -1.638985   -0.701659
     20          1           0        3.723447   -0.875230   -0.881700
     21          1           0        1.938158   -2.224282   -1.764676
     22          1           0       -3.447985    0.132813   -0.713715
     23          6           0       -1.425698   -2.005043    0.909306
     24          1           0       -0.398807   -1.945925    1.267205
     25          1           0       -1.532701   -2.911688    0.295256
     26          1           0       -2.087184   -2.117666    1.779339
     27          5           0       -0.841918    0.229470   -0.134914
     28          5           0        0.853835    0.192427    0.158543
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0124325      0.8442944      0.5048243
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.8727389406 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989123.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750034892     A.U. after    9 cycles
             Convg  =    0.6761D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000168665    0.000224224   -0.000060973
      2        6           0.000023923   -0.000059817    0.000023962
      3        6          -0.000029385   -0.000028481   -0.000046105
      4        6           0.000126007    0.000020394    0.000209804
      5        1          -0.000037871   -0.000051412    0.000015845
      6        1           0.000000980    0.000003945   -0.000013165
      7        1          -0.000006708    0.000035802   -0.000023135
      8        1          -0.000051090   -0.000003745   -0.000017682
      9        7           0.000278089    0.000614847    0.000131056
     10        7           0.000330846   -0.000026283    0.000213759
     11        6          -0.000134518    0.000029662   -0.000135605
     12        1          -0.000218806   -0.000241847   -0.000208574
     13        1           0.000048542   -0.000071151   -0.000003010
     14        6          -0.000086032   -0.000074546   -0.000116200
     15        1           0.000009497   -0.000000270    0.000043115
     16        1           0.000462395    0.000444107    0.000360317
     17        6          -0.000160779   -0.000136918    0.000060324
     18        1          -0.000020688    0.000000991    0.000032132
     19        1           0.000061400   -0.000011885    0.000056208
     20        1          -0.000021724   -0.000015719    0.000043043
     21        1          -0.000041333   -0.000031358    0.000001500
     22        1           0.000047792    0.000040122   -0.000037111
     23        6           0.000261854    0.000315212    0.000069958
     24        1           0.000086576    0.000107274    0.000134070
     25        1          -0.000615408   -0.000511516   -0.000252813
     26        1           0.000029374    0.000004783    0.000005889
     27        5          -0.000230660   -0.000766705   -0.000300522
     28        5          -0.000280937    0.000190288   -0.000186089
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000766705 RMS     0.000201670

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000568640 RMS     0.000085008
 Search for a local minimum.
 Step number  32 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32
 DE= -1.55D-05 DEPred=-1.11D-05 R= 1.39D+00
 SS=  1.41D+00  RLast= 6.82D-02 DXNew= 5.0454D+00 2.0461D-01
 Trust test= 1.39D+00 RLast= 6.82D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00119   0.00200   0.00314   0.00444   0.00949
     Eigenvalues ---    0.01030   0.01207   0.01361   0.01382   0.01652
     Eigenvalues ---    0.01891   0.01922   0.02034   0.02200   0.02315
     Eigenvalues ---    0.02793   0.03211   0.03916   0.04354   0.05583
     Eigenvalues ---    0.05881   0.06743   0.06861   0.07248   0.07339
     Eigenvalues ---    0.07540   0.08322   0.08989   0.09524   0.09943
     Eigenvalues ---    0.11077   0.11668   0.12032   0.13539   0.14041
     Eigenvalues ---    0.15488   0.15918   0.15996   0.16016   0.16055
     Eigenvalues ---    0.16248   0.16327   0.17045   0.18083   0.18824
     Eigenvalues ---    0.20158   0.21840   0.22380   0.22971   0.24089
     Eigenvalues ---    0.24915   0.25609   0.28003   0.30264   0.31152
     Eigenvalues ---    0.31647   0.31878   0.31938   0.32154   0.32738
     Eigenvalues ---    0.33387   0.35003   0.35020   0.35423   0.35541
     Eigenvalues ---    0.35902   0.36246   0.36872   0.37221   0.37254
     Eigenvalues ---    0.37632   0.38255   0.39319   0.40474   0.42543
     Eigenvalues ---    0.44163   0.51907   0.59037
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-2.80363641D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.64815   -0.50016   -0.23897    0.04079    0.05019
 Iteration  1 RMS(Cart)=  0.00581023 RMS(Int)=  0.00004659
 Iteration  2 RMS(Cart)=  0.00003844 RMS(Int)=  0.00002852
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002852
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55896  -0.00002   0.00032   0.00003   0.00035   2.55931
    R2        2.06181   0.00003  -0.00016   0.00007  -0.00009   2.06172
    R3        2.96824  -0.00007  -0.00019  -0.00075  -0.00094   2.96730
    R4        2.78439  -0.00005  -0.00065  -0.00004  -0.00069   2.78370
    R5        2.06173  -0.00001   0.00006  -0.00001   0.00005   2.06178
    R6        2.55865  -0.00002   0.00028  -0.00025   0.00002   2.55867
    R7        2.06167  -0.00001  -0.00010   0.00000  -0.00010   2.06157
    R8        2.06209  -0.00005   0.00007  -0.00012  -0.00005   2.06204
    R9        2.96744   0.00013  -0.00060   0.00032  -0.00027   2.96716
   R10        2.75695   0.00003  -0.00008   0.00007  -0.00001   2.75694
   R11        2.75551  -0.00009   0.00074  -0.00014   0.00061   2.75612
   R12        2.68101  -0.00057  -0.00019  -0.00054  -0.00072   2.68030
   R13        2.75885  -0.00016   0.00018  -0.00033  -0.00017   2.75868
   R14        2.75584  -0.00009  -0.00053   0.00009  -0.00043   2.75541
   R15        2.67878   0.00011  -0.00044   0.00006  -0.00039   2.67839
   R16        2.07663   0.00008  -0.00005   0.00049   0.00045   2.07708
   R17        2.05655  -0.00001  -0.00006  -0.00002  -0.00008   2.05646
   R18        2.07749  -0.00003  -0.00012   0.00001  -0.00011   2.07738
   R19        9.30472  -0.00018  -0.00366  -0.00854  -0.01207   9.29265
   R20        7.44347  -0.00019  -0.00400  -0.00964  -0.01375   7.42972
   R21        2.05799  -0.00003  -0.00004  -0.00010  -0.00014   2.05786
   R22        2.07929  -0.00011  -0.00023  -0.00013  -0.00039   2.07889
   R23        2.07653  -0.00004  -0.00014  -0.00013  -0.00027   2.07626
   R24        5.65830   0.00056   0.00200  -0.00101   0.00097   5.65927
   R25        2.07744   0.00001  -0.00006   0.00004  -0.00002   2.07742
   R26        2.07700  -0.00005  -0.00003  -0.00012  -0.00016   2.07684
   R27        2.05663  -0.00002  -0.00002  -0.00002  -0.00004   2.05659
   R28        2.05806   0.00000   0.00022  -0.00049  -0.00038   2.05768
   R29        2.07914  -0.00004  -0.00039  -0.00010  -0.00051   2.07863
   R30        2.07630  -0.00001  -0.00033   0.00006  -0.00027   2.07603
   R31        3.25289   0.00008   0.00035  -0.00010   0.00025   3.25314
    A1        2.02500  -0.00003  -0.00062   0.00003  -0.00058   2.02442
    A2        2.07134   0.00005  -0.00068  -0.00022  -0.00091   2.07043
    A3        2.17969  -0.00002   0.00103   0.00007   0.00110   2.18079
    A4        2.18341   0.00005   0.00009   0.00030   0.00039   2.18380
    A5        2.09128  -0.00003  -0.00036  -0.00013  -0.00048   2.09079
    A6        2.00801  -0.00002   0.00027  -0.00012   0.00015   2.00817
    A7        2.18233   0.00001  -0.00011   0.00014   0.00003   2.18236
    A8        2.00862  -0.00002   0.00043  -0.00014   0.00029   2.00890
    A9        2.09188   0.00001  -0.00033  -0.00004  -0.00037   2.09151
   A10        2.02570   0.00002  -0.00073  -0.00003  -0.00076   2.02494
   A11        2.07113  -0.00009   0.00082  -0.00049   0.00034   2.07147
   A12        2.18010   0.00007  -0.00007   0.00037   0.00031   2.18041
   A13        1.94176  -0.00001  -0.00007   0.00002  -0.00005   1.94170
   A14        2.18260  -0.00005  -0.00003  -0.00029  -0.00033   2.18227
   A15        2.15595   0.00006  -0.00029   0.00012  -0.00019   2.15576
   A16        1.94283  -0.00009  -0.00005  -0.00003  -0.00014   1.94268
   A17        2.18026   0.00020  -0.00039   0.00077   0.00043   2.18068
   A18        2.15592  -0.00011   0.00046  -0.00081  -0.00034   2.15559
   A19        1.93358  -0.00002  -0.00192   0.00047  -0.00151   1.93207
   A20        1.93747   0.00001  -0.00017   0.00019   0.00005   1.93753
   A21        1.93858   0.00002   0.00069   0.00001   0.00068   1.93926
   A22        1.89057  -0.00004   0.00048  -0.00056  -0.00010   1.89047
   A23        1.87132   0.00002   0.00003  -0.00013  -0.00006   1.87127
   A24        1.89012   0.00000   0.00096   0.00000   0.00095   1.89107
   A25        1.35634   0.00003   0.00096  -0.00004   0.00088   1.35722
   A26        1.41227   0.00001  -0.00024  -0.00102  -0.00126   1.41101
   A27        1.92416   0.00001   0.00015  -0.00012   0.00003   1.92419
   A28        1.95334  -0.00011   0.00004  -0.00020  -0.00012   1.95322
   A29        1.92508   0.00001   0.00025  -0.00015   0.00008   1.92516
   A30        1.89723   0.00009  -0.00021   0.00023   0.00002   1.89724
   A31        1.88898  -0.00001  -0.00013   0.00007  -0.00006   1.88892
   A32        1.87317   0.00001  -0.00012   0.00019   0.00006   1.87323
   A33        1.56926  -0.00007   0.00266   0.00158   0.00423   1.57349
   A34        1.94115   0.00003  -0.00001   0.00025   0.00025   1.94140
   A35        1.92937  -0.00009   0.00014  -0.00046  -0.00032   1.92905
   A36        1.93813  -0.00002   0.00014  -0.00013   0.00001   1.93814
   A37        1.87202   0.00004   0.00008   0.00001   0.00009   1.87210
   A38        1.89122   0.00003  -0.00019   0.00022   0.00003   1.89125
   A39        1.88978   0.00003  -0.00018   0.00012  -0.00006   1.88972
   A40        1.73773   0.00001   0.00014   0.00173   0.00182   1.73955
   A41        1.92446  -0.00006  -0.00071   0.00016  -0.00055   1.92391
   A42        1.95308   0.00000  -0.00045   0.00024  -0.00012   1.95295
   A43        1.92458   0.00003  -0.00022  -0.00018  -0.00040   1.92418
   A44        1.67799   0.00007   0.00019   0.00080   0.00100   1.67899
   A45        2.27825  -0.00003  -0.00027  -0.00200  -0.00221   2.27604
   A46        1.89636   0.00011   0.00058   0.00039   0.00096   1.89732
   A47        1.88916  -0.00001   0.00037  -0.00031   0.00003   1.88919
   A48        1.87436  -0.00007   0.00049  -0.00032   0.00012   1.87448
   A49        1.59545  -0.00016  -0.00202  -0.00152  -0.00355   1.59190
   A50        2.10274   0.00005  -0.00014   0.00060   0.00048   2.10322
   A51        1.96637  -0.00011   0.00058   0.00021   0.00080   1.96717
   A52        2.20634   0.00006  -0.00001  -0.00095  -0.00098   2.20537
   A53        2.10485  -0.00011  -0.00025   0.00034   0.00009   2.10494
   A54        1.96852   0.00007  -0.00078   0.00019  -0.00059   1.96793
   A55        2.19923   0.00005   0.00144  -0.00028   0.00115   2.20038
    D1        3.09878  -0.00002   0.00059  -0.00078  -0.00019   3.09859
    D2       -0.00769  -0.00003   0.00037  -0.00256  -0.00218  -0.00988
    D3        0.07911   0.00004   0.00288   0.00012   0.00301   0.08212
    D4       -3.02736   0.00003   0.00267  -0.00165   0.00101  -3.02635
    D5        2.62637  -0.00002   0.00119  -0.00079   0.00041   2.62678
    D6       -0.39020  -0.00004  -0.00252   0.00045  -0.00207  -0.39227
    D7       -0.38159   0.00004   0.00385   0.00020   0.00406  -0.37753
    D8        2.88502   0.00002   0.00014   0.00145   0.00158   2.88660
    D9        0.11400   0.00000  -0.00072  -0.00109  -0.00181   0.11220
   D10       -3.05660  -0.00002  -0.00088  -0.00278  -0.00365  -3.06026
   D11       -3.06122   0.00001  -0.00052   0.00061   0.00009  -3.06113
   D12        0.05136  -0.00001  -0.00068  -0.00107  -0.00175   0.04961
   D13        3.10488  -0.00001  -0.00149  -0.00004  -0.00153   3.10335
   D14        0.07730   0.00000  -0.00174   0.00121  -0.00054   0.07677
   D15       -0.00642   0.00001  -0.00134   0.00172   0.00038  -0.00603
   D16       -3.03399   0.00002  -0.00159   0.00297   0.00138  -3.03261
   D17        2.60575   0.00000   0.00490   0.00119   0.00609   2.61184
   D18       -0.38908  -0.00004   0.00196  -0.00049   0.00147  -0.38761
   D19       -0.41089   0.00002   0.00466   0.00260   0.00726  -0.40363
   D20        2.87746  -0.00003   0.00173   0.00091   0.00264   2.88010
   D21        1.06617   0.00001  -0.00082   0.00131   0.00049   1.06666
   D22       -1.01145   0.00000  -0.00100   0.00144   0.00043  -1.01102
   D23       -3.10936   0.00004  -0.00097   0.00167   0.00070  -3.10866
   D24       -1.99615   0.00005   0.00471   0.00328   0.00800  -1.98815
   D25        2.20942   0.00005   0.00452   0.00341   0.00794   2.21736
   D26        0.11150   0.00009   0.00456   0.00365   0.00821   0.11971
   D27        2.95338   0.00002  -0.00080   0.00054  -0.00032   2.95306
   D28       -2.97349   0.00004  -0.00107  -0.00040  -0.00145  -2.97494
   D29        1.19684  -0.00006  -0.00102  -0.00117  -0.00220   1.19464
   D30       -0.88827   0.00001  -0.00120  -0.00080  -0.00200  -0.89027
   D31       -0.26605  -0.00003  -0.00623  -0.00142  -0.00770  -0.27375
   D32        0.09026  -0.00002  -0.00650  -0.00236  -0.00883   0.08143
   D33       -2.02260  -0.00011  -0.00644  -0.00313  -0.00958  -2.03218
   D34        2.17548  -0.00004  -0.00662  -0.00276  -0.00938   2.16609
   D35        0.17395  -0.00009  -0.00266  -0.00107  -0.00372   0.17023
   D36       -3.11112  -0.00007   0.00169  -0.00238  -0.00072  -3.11184
   D37       -2.87899  -0.00003   0.00352   0.00115   0.00467  -2.87432
   D38        0.11912  -0.00002   0.00787  -0.00017   0.00767   0.12680
   D39       -1.00878   0.00000   0.01037   0.00561   0.01593  -0.99285
   D40       -3.11007   0.00006   0.01117   0.00589   0.01703  -3.09304
   D41        1.06904   0.00003   0.00960   0.00576   0.01533   1.08437
   D42        2.22831   0.00001   0.01005   0.00655   0.01656   2.24487
   D43        0.12701   0.00007   0.01085   0.00683   0.01766   0.14467
   D44       -1.97706   0.00004   0.00928   0.00670   0.01595  -1.96110
   D45       -2.96014  -0.00003   0.00112  -0.00167  -0.00054  -2.96068
   D46        1.20911  -0.00008   0.00126  -0.00174  -0.00049   1.20861
   D47       -0.87501  -0.00003   0.00121  -0.00175  -0.00054  -0.87555
   D48        0.08753  -0.00002   0.00138  -0.00249  -0.00111   0.08642
   D49       -2.02641  -0.00007   0.00152  -0.00256  -0.00106  -2.02747
   D50        2.17266  -0.00002   0.00147  -0.00257  -0.00111   2.17155
   D51        0.13746   0.00002   0.00040   0.00076   0.00117   0.13863
   D52        3.11161   0.00008   0.00351   0.00274   0.00628   3.11789
   D53       -2.89738   0.00003   0.00008   0.00175   0.00186  -2.89553
   D54        0.07677   0.00008   0.00319   0.00373   0.00696   0.08373
   D55       -0.16561   0.00003  -0.00457  -0.00301  -0.00762  -0.17322
   D56       -0.25675   0.00002  -0.00517  -0.00328  -0.00851  -0.26525
   D57        1.96338   0.00001  -0.00568  -0.00286  -0.00856   1.95482
   D58        1.87224   0.00000  -0.00628  -0.00313  -0.00945   1.86279
   D59       -2.28355   0.00000  -0.00429  -0.00322  -0.00752  -2.29108
   D60       -2.37470  -0.00001  -0.00489  -0.00349  -0.00841  -2.38311
   D61       -0.01105   0.00006   0.01078   0.00698   0.01781   0.00676
   D62        1.96975   0.00008   0.01057   0.00774   0.01827   1.98801
   D63       -2.23331   0.00003   0.01118   0.00691   0.01815  -2.21516
   D64        1.75933   0.00005  -0.00199  -0.00155  -0.00351   1.75582
   D65       -0.37011   0.00004  -0.00206  -0.00143  -0.00348  -0.37358
   D66       -2.40944   0.00000  -0.00173  -0.00174  -0.00345  -2.41289
   D67       -1.21063  -0.00005   0.00100   0.00321   0.00419  -1.20644
   D68        1.73209   0.00000  -0.00022   0.00010  -0.00009   1.73201
   D69       -0.06398  -0.00003  -0.00042  -0.00219  -0.00250  -0.06648
   D70       -0.39695   0.00000   0.00057  -0.00052   0.00003  -0.39692
   D71       -2.43668   0.00000  -0.00044  -0.00019  -0.00058  -2.43725
   D72        0.53207   0.00005   0.00012  -0.00016  -0.00003   0.53204
   D73       -2.45329   0.00002  -0.00280  -0.00202  -0.00483  -2.45812
   D74       -2.47559   0.00003  -0.00388   0.00104  -0.00282  -2.47840
   D75        0.82224   0.00000  -0.00680  -0.00082  -0.00762   0.81462
         Item               Value     Threshold  Converged?
 Maximum Force            0.000569     0.000450     NO 
 RMS     Force            0.000085     0.000300     YES
 Maximum Displacement     0.042679     0.001800     NO 
 RMS     Displacement     0.005813     0.001200     NO 
 Predicted change in Energy=-7.938250D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.026374   -0.485437    0.438643
      2          6           0        0.045197   -0.033642    1.715251
      3          6           0        1.233480   -0.000866    2.585219
      4          6           0        2.493638   -0.301484    2.191619
      5          1           0       -0.946056   -0.480450   -0.056000
      6          1           0       -0.878058    0.314677    2.180711
      7          1           0        1.047575    0.321798    3.610631
      8          1           0        3.270768   -0.192669    2.949852
      9          7           0        1.254816   -2.127589   -1.152806
     10          7           0        4.004718   -0.317342    0.080554
     11          6           0        5.187798    0.137708    0.804678
     12          1           0        6.061641   -0.477006    0.546519
     13          1           0        5.033714    0.078434    1.880317
     14          6           0        4.227161   -0.302407   -1.360399
     15          1           0        3.288836   -0.465861   -1.888304
     16          1           0        4.946665   -1.073761   -1.672729
     17          6           0        0.038631   -2.510011   -1.862080
     18          1           0       -0.259926   -3.538642   -1.614501
     19          1           0        0.197259   -2.469050   -2.948817
     20          1           0        5.434022    1.177660    0.547110
     21          1           0        4.632837    0.669481   -1.673485
     22          1           0       -0.785283   -1.844349   -1.612170
     23          6           0        2.373111   -2.989595   -1.518200
     24          1           0        3.222273   -2.802951   -0.862652
     25          1           0        2.689861   -2.831272   -2.559605
     26          1           0        2.087413   -4.045701   -1.418665
     27          5           0        1.332893   -1.125319   -0.152267
     28          5           0        2.754410   -0.618800    0.676133
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354327   0.000000
     3  C    2.509921   1.473070   0.000000
     4  C    3.032186   2.508691   1.353991   0.000000
     5  H    1.091017   2.078353   3.457805   4.112824   0.000000
     6  H    2.119666   1.091045   2.172967   3.427552   2.374811
     7  H    3.428700   2.173376   1.090936   2.119710   4.249982
     8  H    4.113147   3.457432   2.078530   1.091187   5.186480
     9  N    2.595851   3.751472   4.300725   4.006809   2.959711
    10  N    3.997962   4.293079   3.748768   2.596191   4.955343
    11  C    5.211774   5.225404   4.338912   3.061860   6.224713
    12  H    6.036237   6.144926   5.262523   3.932913   7.033553
    13  H    5.241167   4.992506   3.865871   2.587128   6.310256
    14  C    4.573474   5.198142   4.961951   3.952459   5.338102
    15  H    4.007333   4.867609   4.945009   4.159944   4.614311
    16  H    5.386397   6.048524   5.750562   4.641868   6.139218
    17  C    3.064699   4.350833   5.244230   5.228492   2.889750
    18  H    3.690451   4.844107   5.690674   5.705073   3.500320
    19  H    3.929224   5.263826   6.147458   6.032891   3.691895
    20  H    5.658649   5.645462   4.815326   3.679420   6.619552
    21  H    5.197540   5.746682   5.490132   4.523049   5.921372
    22  H    2.590610   3.878154   5.009182   5.253624   2.075507
    23  C    3.950596   4.961053   5.202817   4.582927   4.410296
    24  H    4.156682   4.940492   4.867730   4.014575   4.839387
    25  H    4.646138   5.752858   6.049914   5.386322   5.001430
    26  H    4.513641   5.485316   5.755083   5.217119   4.875429
    27  B    1.570228   2.517448   2.961099   2.742232   2.370387
    28  B    2.741599   2.960070   2.517872   1.570156   3.774733
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.398496   0.000000
     8  H    4.249910   2.375687   0.000000
     9  N    4.650392   5.360296   4.963848   0.000000
    10  N    5.352720   4.649154   2.964304   3.515699   0.000000
    11  C    6.222491   5.004868   2.895846   4.942840   1.459830
    12  H    7.173338   5.930238   3.694026   5.358890   2.115077
    13  H    5.924112   4.352300   2.079755   5.324138   2.110597
    14  C    6.243678   5.933846   4.416446   3.494170   1.458098
    15  H    5.876149   5.990153   4.845897   2.727551   2.100226
    16  H    7.120685   6.713000   4.995318   3.874355   2.129186
    17  C    5.016308   6.244011   6.242714   1.458911   4.930667
    18  H    5.443693   6.626806   6.670431   2.121008   5.606887
    19  H    5.934433   7.179012   7.030125   2.112031   5.320120
    20  H    6.576910   5.418355   3.511501   5.592866   2.120286
    21  H    6.734291   6.395065   4.896302   4.416530   2.108318
    22  H    4.365311   5.943837   6.323894   2.110270   5.304825
    23  C    5.930452   6.247181   5.347155   1.458476   3.515550
    24  H    5.982840   5.873978   4.620726   2.100284   2.771301
    25  H    6.715478   7.121149   6.136269   2.129227   3.875453
    26  H    6.384546   6.741670   5.943915   2.107855   4.452457
    27  B    3.522028   4.041652   3.774697   1.418351   2.801014
    28  B    4.041035   3.522682   2.370235   2.805395   1.417343
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.099146   0.000000
    13  H    1.088234   1.773179   0.000000
    14  C    2.409166   2.651818   3.361221   0.000000
    15  H    3.350001   3.690114   4.188480   1.088970   0.000000
    16  H    2.768275   2.554281   3.736210   1.100102   1.778880
    17  C    6.374632   6.797876   6.756956   4.761196   3.839670
    18  H    7.003261   7.348866   7.302029   5.538207   4.702198
    19  H    6.766786   7.111722   7.293936   4.843297   3.833445
    20  H    1.099304   1.769697   1.773693   2.699204   3.637888
    21  H    2.594621   2.878252   3.624852   1.098709   1.772425
    22  H    6.741468   7.308210   7.053743   5.250292   4.309863
    23  C    4.806063   4.917461   5.295425   3.268544   2.710122
    24  H    3.910339   3.931640   4.371221   2.740487   2.553112
    25  H    5.135458   5.153589   5.802839   3.193203   2.530728
    26  H    5.661850   5.691399   6.047517   4.312095   3.805158
    27  B    4.167885   4.823865   4.390501   3.242461   2.697113
    28  B    2.551510   3.312806   2.670473   2.533093   2.623993
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.117369   0.000000
    18  H    5.760869   1.099324   0.000000
    19  H    5.111955   1.099016   1.770154   0.000000
    20  H    3.199078   6.965153   7.703058   7.276241   0.000000
    21  H    1.771266   5.590301   6.453752   5.581326   2.414784
    22  H    5.783831   1.088299   1.773876   1.772644   7.243947
    23  C    3.212083   2.407915   2.691396   2.655553   5.567826
    24  H    2.572906   3.349664   3.637613   3.689753   4.767025
    25  H    2.994755   2.760212   3.177238   2.548677   5.766596
    26  H    4.131863   2.598552   2.409453   2.898254   6.507500
    27  B    3.920945   2.552636   3.240267   3.303932   4.755218
    28  B    3.245015   4.170691   4.781077   4.806527   3.228659
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.973200   0.000000
    23  C    4.303407   3.360933   0.000000
    24  H    3.834700   4.188221   1.088878   0.000000
    25  H    4.100687   3.734739   1.099964   1.778739   0.000000
    26  H    5.364425   3.624331   1.098586   1.772423   1.771871
    27  B    4.052782   2.671140   2.534433   2.624662   3.247602
    28  B    3.272440   4.389501   3.252868   2.712428   3.920357
                   26         27         28
    26  H    0.000000
    27  B    3.271345   0.000000
    28  B    4.071451   1.721487   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.350127    1.632449   -0.619383
      2          6           0       -0.606153    2.726036   -0.328226
      3          6           0        0.710746    2.704056    0.331493
      4          6           0        1.413943    1.585188    0.626346
      5          1           0       -2.323869    1.823521   -1.072854
      6          1           0       -0.990995    3.720589   -0.558746
      7          1           0        1.130817    3.684826    0.559027
      8          1           0        2.392392    1.741301    1.083462
      9          7           0       -1.766212   -0.807681    0.162331
     10          7           0        1.734340   -0.868905   -0.157863
     11          6           0        3.175588   -0.857464    0.074034
     12          1           0        3.487772   -1.756523    0.623902
     13          1           0        3.470977    0.016362    0.651466
     14          6           0        1.322540   -2.070031   -0.874637
     15          1           0        0.286858   -1.979130   -1.198605
     16          1           0        1.419874   -2.972581   -0.253225
     17          6           0       -3.195146   -0.764965   -0.128781
     18          1           0       -3.789514   -0.747872    0.795853
     19          1           0       -3.499694   -1.655760   -0.695853
     20          1           0        3.729359   -0.848179   -0.875556
     21          1           0        1.949512   -2.216517   -1.764924
     22          1           0       -3.448345    0.116032   -0.715408
     23          6           0       -1.414818   -2.009338    0.910459
     24          1           0       -0.386826   -1.945776    1.263796
     25          1           0       -1.522716   -2.918413    0.300653
     26          1           0       -2.072390   -2.119485    1.783589
     27          5           0       -0.843218    0.227174   -0.135792
     28          5           0        0.853311    0.196451    0.154656
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0122921      0.8447658      0.5048944
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.9315312108 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989123.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750047114     A.U. after    9 cycles
             Convg  =    0.5843D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000054329    0.000137181    0.000314076
      2        6          -0.000175649    0.000053503   -0.000202223
      3        6           0.000099158    0.000056406   -0.000044303
      4        6           0.000182088    0.000046957    0.000282272
      5        1          -0.000018457   -0.000024753   -0.000069801
      6        1           0.000013789   -0.000027851    0.000021268
      7        1          -0.000054778   -0.000009725    0.000015822
      8        1           0.000019166   -0.000000959   -0.000035252
      9        7           0.000256734    0.000138120    0.000103162
     10        7           0.000315543   -0.000044651    0.000165562
     11        6          -0.000006967   -0.000124612   -0.000246665
     12        1          -0.000339048   -0.000131043   -0.000082523
     13        1           0.000040120   -0.000017017    0.000049979
     14        6          -0.000146443   -0.000021712   -0.000187079
     15        1          -0.000051102   -0.000014619    0.000008785
     16        1           0.000555498    0.000359437    0.000316076
     17        6          -0.000129402   -0.000125752    0.000033809
     18        1          -0.000025609   -0.000020770    0.000028707
     19        1           0.000054254   -0.000018081    0.000018531
     20        1           0.000013342    0.000039495    0.000048429
     21        1          -0.000000971    0.000058496   -0.000027944
     22        1           0.000032159    0.000057294   -0.000038927
     23        6          -0.000010446    0.000503303    0.000158899
     24        1           0.000211675    0.000105759    0.000145855
     25        1          -0.000535565   -0.000455102   -0.000361116
     26        1           0.000020591   -0.000102075   -0.000006919
     27        5           0.000029729   -0.000285076   -0.000507165
     28        5          -0.000403737   -0.000132152    0.000098685
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000555498 RMS     0.000187502

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000530792 RMS     0.000079072
 Search for a local minimum.
 Step number  33 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
 DE= -1.22D-05 DEPred=-7.94D-06 R= 1.54D+00
 SS=  1.41D+00  RLast= 6.66D-02 DXNew= 5.0454D+00 1.9993D-01
 Trust test= 1.54D+00 RLast= 6.66D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00119   0.00163   0.00283   0.00373   0.00936
     Eigenvalues ---    0.01033   0.01209   0.01320   0.01376   0.01672
     Eigenvalues ---    0.01917   0.01924   0.02032   0.02217   0.02331
     Eigenvalues ---    0.03015   0.03103   0.04045   0.04361   0.05586
     Eigenvalues ---    0.05872   0.06795   0.06866   0.07259   0.07345
     Eigenvalues ---    0.07523   0.08379   0.08985   0.09515   0.09960
     Eigenvalues ---    0.11200   0.11664   0.11894   0.13560   0.13972
     Eigenvalues ---    0.15533   0.15913   0.16009   0.16017   0.16045
     Eigenvalues ---    0.16254   0.16351   0.16859   0.18070   0.18743
     Eigenvalues ---    0.20064   0.21488   0.22223   0.22486   0.23719
     Eigenvalues ---    0.24914   0.25580   0.28067   0.30107   0.31180
     Eigenvalues ---    0.31531   0.31879   0.31921   0.32135   0.32992
     Eigenvalues ---    0.33293   0.35012   0.35031   0.35471   0.35544
     Eigenvalues ---    0.35795   0.36283   0.36904   0.37220   0.37256
     Eigenvalues ---    0.37706   0.38403   0.39834   0.40905   0.42590
     Eigenvalues ---    0.46300   0.50458   0.57736
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-2.30969851D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.64920   -0.45137   -0.46807    0.21393    0.05632
 Iteration  1 RMS(Cart)=  0.00597287 RMS(Int)=  0.00004329
 Iteration  2 RMS(Cart)=  0.00004340 RMS(Int)=  0.00001212
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001212
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55931  -0.00010   0.00012  -0.00001   0.00011   2.55942
    R2        2.06172   0.00005  -0.00004   0.00008   0.00004   2.06176
    R3        2.96730   0.00010  -0.00028   0.00012  -0.00017   2.96713
    R4        2.78370   0.00014  -0.00053   0.00029  -0.00024   2.78346
    R5        2.06178  -0.00001   0.00004  -0.00002   0.00001   2.06179
    R6        2.55867   0.00006   0.00016   0.00007   0.00023   2.55890
    R7        2.06157   0.00002  -0.00005   0.00004  -0.00002   2.06155
    R8        2.06204  -0.00001  -0.00004   0.00001  -0.00003   2.06202
    R9        2.96716   0.00015   0.00004   0.00001   0.00005   2.96721
   R10        2.75694   0.00006   0.00021  -0.00001   0.00020   2.75714
   R11        2.75612  -0.00021   0.00050  -0.00047   0.00003   2.75615
   R12        2.68030  -0.00025  -0.00113   0.00013  -0.00100   2.67930
   R13        2.75868  -0.00012  -0.00016  -0.00028  -0.00044   2.75823
   R14        2.75541   0.00007  -0.00041   0.00028  -0.00014   2.75526
   R15        2.67839   0.00020  -0.00020   0.00006  -0.00014   2.67825
   R16        2.07708  -0.00011   0.00039  -0.00060  -0.00021   2.07688
   R17        2.05646   0.00004  -0.00005   0.00022   0.00016   2.05663
   R18        2.07738   0.00003  -0.00008   0.00009   0.00001   2.07739
   R19        9.29265  -0.00012  -0.00130  -0.00706  -0.00834   9.28431
   R20        7.42972  -0.00020  -0.00081  -0.00809  -0.00891   7.42081
   R21        2.05786   0.00004  -0.00007   0.00003  -0.00004   2.05782
   R22        2.07889   0.00001  -0.00043   0.00008  -0.00036   2.07853
   R23        2.07626   0.00006  -0.00011   0.00007  -0.00004   2.07622
   R24        5.65927   0.00053   0.00508  -0.00018   0.00489   5.66416
   R25        2.07742   0.00003  -0.00002   0.00009   0.00006   2.07748
   R26        2.07684  -0.00001  -0.00020   0.00006  -0.00014   2.07670
   R27        2.05659   0.00000  -0.00002  -0.00001  -0.00003   2.05656
   R28        2.05768   0.00009  -0.00003   0.00001  -0.00004   2.05764
   R29        2.07863   0.00011  -0.00031   0.00019  -0.00011   2.07852
   R30        2.07603   0.00009  -0.00020   0.00019   0.00000   2.07602
   R31        3.25314   0.00003   0.00052  -0.00033   0.00018   3.25332
    A1        2.02442   0.00001  -0.00063   0.00029  -0.00034   2.02407
    A2        2.07043   0.00011  -0.00032   0.00010  -0.00023   2.07020
    A3        2.18079  -0.00011   0.00070  -0.00039   0.00031   2.18110
    A4        2.18380   0.00001   0.00029   0.00003   0.00033   2.18412
    A5        2.09079   0.00002  -0.00043   0.00015  -0.00028   2.09051
    A6        2.00817  -0.00003   0.00016  -0.00021  -0.00006   2.00811
    A7        2.18236   0.00003  -0.00005   0.00026   0.00021   2.18257
    A8        2.00890  -0.00006   0.00021  -0.00035  -0.00014   2.00876
    A9        2.09151   0.00003  -0.00017   0.00011  -0.00007   2.09145
   A10        2.02494   0.00012  -0.00048   0.00054   0.00006   2.02501
   A11        2.07147  -0.00016   0.00012  -0.00051  -0.00040   2.07107
   A12        2.18041   0.00004   0.00031  -0.00016   0.00015   2.18056
   A13        1.94170  -0.00004  -0.00015  -0.00012  -0.00028   1.94142
   A14        2.18227   0.00001  -0.00033   0.00008  -0.00026   2.18201
   A15        2.15576   0.00004   0.00003  -0.00002  -0.00001   2.15575
   A16        1.94268  -0.00006  -0.00023   0.00024  -0.00001   1.94268
   A17        2.18068   0.00009   0.00087  -0.00028   0.00060   2.18128
   A18        2.15559  -0.00003  -0.00071  -0.00006  -0.00077   2.15482
   A19        1.93207   0.00000  -0.00094  -0.00049  -0.00147   1.93060
   A20        1.93753   0.00002   0.00008  -0.00005   0.00004   1.93756
   A21        1.93926   0.00003   0.00060   0.00052   0.00113   1.94039
   A22        1.89047  -0.00004  -0.00024  -0.00007  -0.00031   1.89016
   A23        1.87127   0.00001  -0.00015   0.00013   0.00000   1.87126
   A24        1.89107  -0.00002   0.00066  -0.00003   0.00062   1.89169
   A25        1.35722   0.00002  -0.00029   0.00041   0.00009   1.35731
   A26        1.41101   0.00003  -0.00161  -0.00012  -0.00176   1.40924
   A27        1.92419   0.00001   0.00016  -0.00025  -0.00009   1.92410
   A28        1.95322  -0.00012  -0.00086  -0.00008  -0.00093   1.95228
   A29        1.92516   0.00002   0.00032   0.00002   0.00035   1.92551
   A30        1.89724   0.00010   0.00041   0.00002   0.00043   1.89768
   A31        1.88892  -0.00001  -0.00008   0.00011   0.00004   1.88896
   A32        1.87323   0.00000   0.00006   0.00019   0.00025   1.87348
   A33        1.57349  -0.00010   0.00069   0.00140   0.00209   1.57559
   A34        1.94140   0.00003   0.00032   0.00003   0.00035   1.94175
   A35        1.92905  -0.00008  -0.00056  -0.00007  -0.00062   1.92843
   A36        1.93814  -0.00002   0.00001  -0.00012  -0.00011   1.93803
   A37        1.87210   0.00002   0.00021  -0.00005   0.00016   1.87227
   A38        1.89125   0.00003   0.00015   0.00018   0.00033   1.89158
   A39        1.88972   0.00002  -0.00013   0.00004  -0.00009   1.88963
   A40        1.73955   0.00000   0.00015   0.00102   0.00113   1.74068
   A41        1.92391   0.00001  -0.00061   0.00049  -0.00012   1.92379
   A42        1.95295   0.00000  -0.00003  -0.00008  -0.00009   1.95287
   A43        1.92418   0.00003  -0.00025  -0.00004  -0.00028   1.92390
   A44        1.67899   0.00008  -0.00018   0.00101   0.00085   1.67984
   A45        2.27604  -0.00002   0.00028  -0.00136  -0.00104   2.27500
   A46        1.89732   0.00005   0.00091   0.00029   0.00119   1.89850
   A47        1.88919  -0.00002   0.00001  -0.00028  -0.00029   1.88891
   A48        1.87448  -0.00008   0.00001  -0.00040  -0.00041   1.87407
   A49        1.59190  -0.00013  -0.00245  -0.00114  -0.00359   1.58831
   A50        2.10322   0.00009   0.00035   0.00058   0.00093   2.10415
   A51        1.96717  -0.00016  -0.00002   0.00003   0.00001   1.96718
   A52        2.20537   0.00006   0.00001  -0.00073  -0.00073   2.20464
   A53        2.10494  -0.00012  -0.00036  -0.00015  -0.00051   2.10443
   A54        1.96793   0.00019  -0.00020   0.00073   0.00053   1.96846
   A55        2.20038  -0.00007   0.00091  -0.00066   0.00025   2.20062
    D1        3.09859   0.00000  -0.00002  -0.00044  -0.00046   3.09814
    D2       -0.00988   0.00002  -0.00057   0.00048  -0.00009  -0.00996
    D3        0.08212   0.00000   0.00205  -0.00040   0.00166   0.08378
    D4       -3.02635   0.00002   0.00150   0.00053   0.00203  -3.02433
    D5        2.62678   0.00000   0.00107   0.00031   0.00137   2.62815
    D6       -0.39227   0.00005  -0.00170   0.00139  -0.00031  -0.39259
    D7       -0.37753  -0.00002   0.00345   0.00030   0.00374  -0.37379
    D8        2.88660   0.00003   0.00069   0.00137   0.00206   2.88866
    D9        0.11220  -0.00001  -0.00087  -0.00072  -0.00158   0.11061
   D10       -3.06026   0.00001  -0.00126  -0.00016  -0.00141  -3.06167
   D11       -3.06113  -0.00002  -0.00035  -0.00160  -0.00194  -3.06307
   D12        0.04961  -0.00001  -0.00074  -0.00103  -0.00177   0.04784
   D13        3.10335  -0.00003  -0.00103  -0.00062  -0.00166   3.10169
   D14        0.07677  -0.00001  -0.00058   0.00055  -0.00004   0.07673
   D15       -0.00603  -0.00004  -0.00063  -0.00120  -0.00184  -0.00787
   D16       -3.03261  -0.00002  -0.00018  -0.00003  -0.00021  -3.03283
   D17        2.61184  -0.00005   0.00327  -0.00023   0.00304   2.61488
   D18       -0.38761  -0.00002   0.00075   0.00037   0.00111  -0.38650
   D19       -0.40363  -0.00003   0.00382   0.00101   0.00483  -0.39881
   D20        2.88010   0.00000   0.00130   0.00161   0.00290   2.88300
   D21        1.06666   0.00002   0.00383   0.00309   0.00692   1.07358
   D22       -1.01102   0.00002   0.00372   0.00318   0.00690  -1.00412
   D23       -3.10866   0.00006   0.00425   0.00325   0.00750  -3.10116
   D24       -1.98815   0.00004   0.00979   0.00385   0.01364  -1.97452
   D25        2.21736   0.00004   0.00968   0.00393   0.01361   2.23097
   D26        0.11971   0.00007   0.01021   0.00401   0.01421   0.13393
   D27        2.95306   0.00001  -0.00012  -0.00004  -0.00016   2.95290
   D28       -2.97494   0.00000   0.00072  -0.00094  -0.00021  -2.97515
   D29        1.19464  -0.00008   0.00001  -0.00159  -0.00158   1.19306
   D30       -0.89027   0.00000   0.00018  -0.00100  -0.00082  -0.89109
   D31       -0.27375  -0.00001  -0.00599  -0.00077  -0.00677  -0.28053
   D32        0.08143  -0.00001  -0.00515  -0.00167  -0.00682   0.07461
   D33       -2.03218  -0.00009  -0.00586  -0.00232  -0.00819  -2.04036
   D34        2.16609  -0.00001  -0.00569  -0.00174  -0.00742   2.15867
   D35        0.17023  -0.00004  -0.00415  -0.00042  -0.00457   0.16566
   D36       -3.11184  -0.00012  -0.00098  -0.00159  -0.00256  -3.11440
   D37       -2.87432  -0.00002   0.00252   0.00042   0.00295  -2.87137
   D38        0.12680  -0.00009   0.00569  -0.00074   0.00496   0.13176
   D39       -0.99285  -0.00003   0.01163   0.00331   0.01493  -0.97792
   D40       -3.09304   0.00001   0.01251   0.00376   0.01627  -3.07677
   D41        1.08437   0.00000   0.01122   0.00349   0.01470   1.09907
   D42        2.24487   0.00000   0.01248   0.00449   0.01695   2.26182
   D43        0.14467   0.00004   0.01335   0.00494   0.01830   0.16297
   D44       -1.96110   0.00003   0.01206   0.00467   0.01672  -1.94438
   D45       -2.96068  -0.00002  -0.00097  -0.00049  -0.00147  -2.96215
   D46        1.20861  -0.00008  -0.00102  -0.00029  -0.00133   1.20729
   D47       -0.87555  -0.00001  -0.00076  -0.00049  -0.00126  -0.87682
   D48        0.08642  -0.00004  -0.00170  -0.00167  -0.00337   0.08306
   D49       -2.02747  -0.00010  -0.00175  -0.00146  -0.00322  -2.03069
   D50        2.17155  -0.00004  -0.00149  -0.00167  -0.00316   2.16839
   D51        0.13863   0.00003  -0.00027   0.00169   0.00144   0.14007
   D52        3.11789   0.00002   0.00249   0.00114   0.00365   3.12153
   D53       -2.89553   0.00007   0.00063   0.00300   0.00365  -2.89188
   D54        0.08373   0.00006   0.00339   0.00245   0.00585   0.08959
   D55       -0.17322   0.00003  -0.00451  -0.00228  -0.00679  -0.18001
   D56       -0.26525   0.00002  -0.00546  -0.00241  -0.00785  -0.27310
   D57        1.95482   0.00002  -0.00516  -0.00270  -0.00787   1.94695
   D58        1.86279   0.00001  -0.00610  -0.00282  -0.00893   1.85386
   D59       -2.29108  -0.00002  -0.00459  -0.00271  -0.00730  -2.29838
   D60       -2.38311  -0.00003  -0.00554  -0.00283  -0.00836  -2.39147
   D61        0.00676   0.00004   0.01278   0.00488   0.01769   0.02445
   D62        1.98801   0.00006   0.01278   0.00524   0.01801   2.00603
   D63       -2.21516   0.00001   0.01275   0.00489   0.01767  -2.19749
   D64        1.75582   0.00004  -0.00028  -0.00183  -0.00212   1.75370
   D65       -0.37358   0.00004  -0.00020  -0.00148  -0.00169  -0.37527
   D66       -2.41289  -0.00001  -0.00036  -0.00173  -0.00209  -2.41498
   D67       -1.20644  -0.00004   0.00158   0.00244   0.00401  -1.20243
   D68        1.73201   0.00003  -0.00049   0.00012  -0.00035   1.73165
   D69       -0.06648   0.00000  -0.00059  -0.00142  -0.00195  -0.06843
   D70       -0.39692  -0.00002  -0.00033  -0.00064  -0.00096  -0.39788
   D71       -2.43725   0.00002  -0.00082  -0.00024  -0.00102  -2.43828
   D72        0.53204  -0.00001   0.00036  -0.00122  -0.00085   0.53119
   D73       -2.45812   0.00002  -0.00218  -0.00065  -0.00283  -2.46095
   D74       -2.47840   0.00004  -0.00262  -0.00018  -0.00279  -2.48119
   D75        0.81462   0.00007  -0.00517   0.00039  -0.00477   0.80985
         Item               Value     Threshold  Converged?
 Maximum Force            0.000531     0.000450     NO 
 RMS     Force            0.000079     0.000300     YES
 Maximum Displacement     0.042285     0.001800     NO 
 RMS     Displacement     0.005977     0.001200     NO 
 Predicted change in Energy=-6.041014D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.025467   -0.485271    0.437962
      2          6           0        0.044257   -0.033934    1.714795
      3          6           0        1.232655    0.000868    2.584313
      4          6           0        2.493214   -0.298820    2.190863
      5          1           0       -0.947531   -0.482152   -0.055624
      6          1           0       -0.879570    0.312114    2.180833
      7          1           0        1.046541    0.324168    3.609477
      8          1           0        3.270556   -0.186914    2.948409
      9          7           0        1.256009   -2.124981   -1.154636
     10          7           0        4.004720   -0.318272    0.080645
     11          6           0        5.188931    0.133169    0.804705
     12          1           0        6.063921   -0.473304    0.531822
     13          1           0        5.041728    0.056057    1.880265
     14          6           0        4.225884   -0.300101   -1.360391
     15          1           0        3.287059   -0.462351   -1.887738
     16          1           0        4.944960   -1.071030   -1.674075
     17          6           0        0.039635   -2.510515   -1.862116
     18          1           0       -0.262785   -3.535786   -1.605319
     19          1           0        0.200663   -2.480305   -2.948778
     20          1           0        5.428701    1.178101    0.561580
     21          1           0        4.631504    0.672270   -1.671973
     22          1           0       -0.782358   -1.839542   -1.620287
     23          6           0        2.374206   -2.988306   -1.517276
     24          1           0        3.223652   -2.798874   -0.862930
     25          1           0        2.689336   -2.835008   -2.559860
     26          1           0        2.088613   -4.043951   -1.412696
     27          5           0        1.332217   -1.124472   -0.152940
     28          5           0        2.753581   -0.617306    0.675528
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354386   0.000000
     3  C    2.510071   1.472944   0.000000
     4  C    3.032688   2.508824   1.354114   0.000000
     5  H    1.091037   2.078202   3.457714   4.113276   0.000000
     6  H    2.119555   1.091053   2.172824   3.427683   2.374282
     7  H    3.428745   2.173162   1.090927   2.119774   4.249640
     8  H    4.113631   3.457487   2.078670   1.091174   5.186871
     9  N    2.596007   3.751594   4.301107   4.007231   2.960119
    10  N    3.998752   4.293782   3.748940   2.595775   4.956836
    11  C    5.213284   5.227223   4.340119   3.061852   6.226954
    12  H    6.039195   6.150514   5.270549   3.941169   7.036023
    13  H    5.247490   5.001020   3.873986   2.591782   6.317322
    14  C    4.572949   5.197463   4.960917   3.951399   5.338518
    15  H    4.005919   4.865959   4.943116   4.158355   4.613977
    16  H    5.385650   6.047884   5.750135   4.641672   6.139024
    17  C    3.064665   4.350605   5.244147   5.228602   2.890011
    18  H    3.682897   4.835328   5.683070   5.699515   3.492150
    19  H    3.934573   5.268596   6.151124   6.035775   3.698825
    20  H    5.654823   5.638366   4.804595   3.667825   6.617682
    21  H    5.196855   5.745586   5.488072   4.520708   5.922069
    22  H    2.592879   3.881532   5.012590   5.256241   2.077970
    23  C    3.950280   4.960168   5.202051   4.582335   4.410348
    24  H    4.156136   4.939445   4.866838   4.013659   4.839185
    25  H    4.648053   5.754575   6.051995   5.388885   5.003392
    26  H    4.510622   5.480952   5.750593   5.212998   4.873010
    27  B    1.570139   2.517250   2.961226   2.742813   2.370505
    28  B    2.741620   2.959872   2.517701   1.570180   3.775061
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.398140   0.000000
     8  H    4.249911   2.375806   0.000000
     9  N    4.650321   5.360875   4.964824   0.000000
    10  N    5.353921   4.649323   2.963161   3.513621   0.000000
    11  C    6.225147   5.006258   2.894492   4.940257   1.459595
    12  H    7.179706   5.939867   3.704700   5.356136   2.113741
    13  H    5.934449   4.361603   2.082551   5.319701   2.110483
    14  C    6.243455   5.932750   4.414886   3.491801   1.458022
    15  H    5.874850   5.988147   4.844013   2.725242   2.100079
    16  H    7.120292   6.712687   4.995263   3.871562   2.128319
    17  C    5.015736   6.244007   6.243326   1.459017   4.929721
    18  H    5.433388   6.618737   6.666024   2.121373   5.604148
    19  H    5.939479   7.182708   7.032830   2.111624   5.321903
    20  H    6.570099   5.405756   3.495398   5.591700   2.120885
    21  H    6.733926   6.392719   4.892679   4.414319   2.108483
    22  H    4.368934   5.947853   6.326949   2.110272   5.303165
    23  C    5.929236   6.246501   5.347297   1.458493   3.512978
    24  H    5.981569   5.873298   4.620697   2.100201   2.766548
    25  H    6.716818   7.123194   6.139320   2.129136   3.877688
    26  H    6.379566   6.737106   5.940788   2.107670   4.447721
    27  B    3.521686   4.041775   3.775518   1.417823   2.801213
    28  B    4.040984   3.522558   2.370335   2.804515   1.417270
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.099037   0.000000
    13  H    1.088321   1.772963   0.000000
    14  C    2.408906   2.643643   3.360700   0.000000
    15  H    3.349778   3.683117   4.188730   1.088950   0.000000
    16  H    2.766581   2.544667   3.730016   1.099910   1.778983
    17  C    6.373088   6.795085   6.753787   4.760497   3.839452
    18  H    6.999333   7.346657   7.293044   5.538754   4.703951
    19  H    6.767696   7.107772   7.293059   4.845479   3.837159
    20  H    1.099310   1.769612   1.774164   2.706626   3.643745
    21  H    2.595244   2.867206   3.628553   1.098688   1.772414
    22  H    6.740065   7.305458   7.054583   5.245942   4.304456
    23  C    4.801862   4.913047   5.284610   3.267992   2.711271
    24  H    3.903871   3.926924   4.356736   2.737847   2.552175
    25  H    5.135986   5.150142   5.797130   3.197726   2.537424
    26  H    5.654836   5.686277   6.031132   4.311273   3.806547
    27  B    4.168092   4.825136   4.391815   3.242042   2.696171
    28  B    2.551633   3.316585   2.672157   2.532441   2.622774
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.115632   0.000000
    18  H    5.761975   1.099356   0.000000
    19  H    5.110703   1.098943   1.770228   0.000000
    20  H    3.207920   6.965790   7.701247   7.282784   0.000000
    21  H    1.771258   5.590307   6.454939   5.585814   2.424902
    22  H    5.778900   1.088282   1.774098   1.772511   7.241822
    23  C    3.210811   2.407784   2.694663   2.651708   5.568710
    24  H    2.570273   3.349551   3.639976   3.686559   4.765270
    25  H    2.997344   2.759177   3.180764   2.543731   5.775167
    26  H    4.131016   2.598407   2.413381   2.892904   6.505673
    27  B    3.920284   2.552091   3.235409   3.306873   4.753269
    28  B    3.244787   4.170058   4.776845   4.808716   3.223777
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.968398   0.000000
    23  C    4.303387   3.360680   0.000000
    24  H    3.832159   4.188321   1.088858   0.000000
    25  H    4.106258   3.731811   1.099905   1.779431   0.000000
    26  H    5.364351   3.625602   1.098584   1.772223   1.771552
    27  B    4.052288   2.671304   2.533976   2.623974   3.249765
    28  B    3.271141   4.389476   3.251762   2.710545   3.923017
                   26         27         28
    26  H    0.000000
    27  B    3.268407   0.000000
    28  B    4.067525   1.721584   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.353505    1.630916   -0.618619
      2          6           0       -0.611061    2.725464   -0.326897
      3          6           0        0.706905    2.705349    0.330467
      4          6           0        1.412523    1.587541    0.624122
      5          1           0       -2.328512    1.821295   -1.069705
      6          1           0       -0.998568    3.719569   -0.554906
      7          1           0        1.125733    3.686767    0.557454
      8          1           0        2.392181    1.745239    1.078063
      9          7           0       -1.763708   -0.811274    0.160287
     10          7           0        1.735080   -0.866676   -0.157429
     11          6           0        3.175654   -0.855233    0.077163
     12          1           0        3.487774   -1.762982    0.612377
     13          1           0        3.467526    0.008899    0.670906
     14          6           0        1.325064   -2.066401   -0.877413
     15          1           0        0.289518   -1.975711   -1.201804
     16          1           0        1.423136   -2.969633   -0.257448
     17          6           0       -3.193598   -0.769997   -0.126838
     18          1           0       -3.785441   -0.743763    0.799239
     19          1           0       -3.499986   -1.665920   -0.684624
     20          1           0        3.732130   -0.828736   -0.870525
     21          1           0        1.952718   -2.210445   -1.767591
     22          1           0       -3.447637    0.105438   -0.721344
     23          6           0       -1.409948   -2.010996    0.910437
     24          1           0       -0.380948   -1.946278    1.260553
     25          1           0       -1.520832   -2.921649    0.303638
     26          1           0       -2.064700   -2.118435    1.786019
     27          5           0       -0.844023    0.226286   -0.136145
     28          5           0        0.852843    0.198141    0.153176
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0122593      0.8451426      0.5049979
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.9854647668 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989130.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750056302     A.U. after    9 cycles
             Convg  =    0.6013D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003038    0.000002191    0.000365224
      2        6          -0.000227879    0.000005365   -0.000235509
      3        6           0.000227976    0.000009901   -0.000007869
      4        6           0.000039470    0.000071869    0.000219278
      5        1           0.000001750   -0.000019354   -0.000104784
      6        1           0.000030587    0.000017953    0.000016207
      7        1          -0.000047673    0.000028423    0.000017422
      8        1           0.000023367   -0.000029209   -0.000026774
      9        7           0.000097303   -0.000259526   -0.000010332
     10        7           0.000146860   -0.000010592    0.000017479
     11        6           0.000039733   -0.000161139   -0.000167347
     12        1          -0.000276509   -0.000134350   -0.000017601
     13        1           0.000033022    0.000038440    0.000032402
     14        6          -0.000150053   -0.000007246   -0.000164041
     15        1          -0.000044088   -0.000016101   -0.000020426
     16        1           0.000622199    0.000303829    0.000192971
     17        6          -0.000058991   -0.000070209    0.000006229
     18        1          -0.000022424   -0.000016028    0.000013816
     19        1           0.000026050   -0.000016421    0.000002684
     20        1           0.000012545    0.000059604    0.000031494
     21        1           0.000015434    0.000082194   -0.000015770
     22        1          -0.000003667    0.000058300   -0.000020527
     23        6          -0.000086468    0.000443654    0.000201794
     24        1           0.000244524    0.000117627    0.000079374
     25        1          -0.000466422   -0.000384794   -0.000340969
     26        1           0.000020195   -0.000137105   -0.000006323
     27        5           0.000179724    0.000243770   -0.000360262
     28        5          -0.000379601   -0.000221046    0.000302159
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000622199 RMS     0.000174089

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000510798 RMS     0.000074229
 Search for a local minimum.
 Step number  34 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
                                                     34
 DE= -9.19D-06 DEPred=-6.04D-06 R= 1.52D+00
 SS=  1.41D+00  RLast= 6.63D-02 DXNew= 5.0454D+00 1.9901D-01
 Trust test= 1.52D+00 RLast= 6.63D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00115   0.00147   0.00263   0.00349   0.00937
     Eigenvalues ---    0.01031   0.01206   0.01273   0.01377   0.01686
     Eigenvalues ---    0.01914   0.01956   0.02030   0.02224   0.02341
     Eigenvalues ---    0.02870   0.03128   0.04163   0.04359   0.05672
     Eigenvalues ---    0.05871   0.06766   0.06865   0.07248   0.07342
     Eigenvalues ---    0.07498   0.08375   0.08982   0.09451   0.09798
     Eigenvalues ---    0.11158   0.11648   0.11823   0.13548   0.13920
     Eigenvalues ---    0.15690   0.15846   0.15973   0.16018   0.16043
     Eigenvalues ---    0.16155   0.16271   0.16629   0.17986   0.18482
     Eigenvalues ---    0.19764   0.20576   0.21957   0.22468   0.23783
     Eigenvalues ---    0.25009   0.25650   0.28114   0.30039   0.31209
     Eigenvalues ---    0.31475   0.31880   0.31912   0.32110   0.32947
     Eigenvalues ---    0.33411   0.35008   0.35020   0.35427   0.35547
     Eigenvalues ---    0.35672   0.36284   0.36745   0.37222   0.37259
     Eigenvalues ---    0.37540   0.38271   0.39556   0.40666   0.42613
     Eigenvalues ---    0.47017   0.52993   0.57290
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-1.92942198D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.94574   -1.07013   -0.21819    0.40047   -0.05788
 Iteration  1 RMS(Cart)=  0.00512179 RMS(Int)=  0.00002771
 Iteration  2 RMS(Cart)=  0.00002902 RMS(Int)=  0.00000403
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000403
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55942  -0.00010   0.00000  -0.00010  -0.00009   2.55932
    R2        2.06176   0.00005   0.00011   0.00002   0.00013   2.06189
    R3        2.96713   0.00007  -0.00002  -0.00037  -0.00039   2.96674
    R4        2.78346   0.00021   0.00009   0.00019   0.00028   2.78374
    R5        2.06179  -0.00001  -0.00001  -0.00001  -0.00003   2.06177
    R6        2.55890  -0.00002   0.00002   0.00001   0.00003   2.55893
    R7        2.06155   0.00003   0.00003   0.00001   0.00003   2.06159
    R8        2.06202   0.00000  -0.00005  -0.00006  -0.00011   2.06191
    R9        2.96721   0.00010   0.00038  -0.00009   0.00029   2.96750
   R10        2.75714   0.00006   0.00032  -0.00009   0.00022   2.75736
   R11        2.75615  -0.00016  -0.00023  -0.00009  -0.00033   2.75583
   R12        2.67930   0.00009  -0.00106   0.00043  -0.00063   2.67867
   R13        2.75823  -0.00005  -0.00056   0.00013  -0.00042   2.75782
   R14        2.75526   0.00016   0.00013   0.00009   0.00023   2.75549
   R15        2.67825   0.00024   0.00017   0.00010   0.00028   2.67853
   R16        2.07688  -0.00009  -0.00024   0.00019  -0.00006   2.07682
   R17        2.05663   0.00002   0.00021  -0.00008   0.00014   2.05677
   R18        2.07739   0.00005   0.00006   0.00004   0.00009   2.07749
   R19        9.28431  -0.00006  -0.00200  -0.00196  -0.00396   9.28035
   R20        7.42081  -0.00018  -0.00048  -0.00367  -0.00416   7.41665
   R21        2.05782   0.00005  -0.00005  -0.00003  -0.00009   2.05773
   R22        2.07853   0.00011  -0.00021   0.00013  -0.00008   2.07844
   R23        2.07622   0.00008   0.00008  -0.00008   0.00000   2.07622
   R24        5.66416   0.00051   0.00599   0.00226   0.00826   5.67242
   R25        2.07748   0.00002   0.00006   0.00003   0.00009   2.07757
   R26        2.07670   0.00000  -0.00012  -0.00003  -0.00015   2.07655
   R27        2.05656   0.00003  -0.00001   0.00004   0.00003   2.05659
   R28        2.05764   0.00011  -0.00003  -0.00014  -0.00019   2.05746
   R29        2.07852   0.00015   0.00002   0.00003   0.00005   2.07857
   R30        2.07602   0.00012   0.00012   0.00007   0.00019   2.07622
   R31        3.25332  -0.00005   0.00009  -0.00034  -0.00025   3.25307
    A1        2.02407   0.00006  -0.00011   0.00029   0.00018   2.02425
    A2        2.07020   0.00008   0.00026  -0.00004   0.00023   2.07043
    A3        2.18110  -0.00013  -0.00031  -0.00014  -0.00045   2.18066
    A4        2.18412  -0.00001   0.00023  -0.00004   0.00019   2.18432
    A5        2.09051   0.00004  -0.00008   0.00015   0.00007   2.09058
    A6        2.00811  -0.00003  -0.00016  -0.00010  -0.00026   2.00785
    A7        2.18257   0.00002   0.00013   0.00010   0.00023   2.18280
    A8        2.00876  -0.00005  -0.00027  -0.00015  -0.00042   2.00834
    A9        2.09145   0.00004   0.00014   0.00006   0.00020   2.09164
   A10        2.02501   0.00010   0.00050   0.00007   0.00057   2.02558
   A11        2.07107  -0.00012  -0.00075  -0.00009  -0.00084   2.07022
   A12        2.18056   0.00002   0.00009  -0.00001   0.00008   2.18064
   A13        1.94142   0.00001  -0.00026   0.00026   0.00000   1.94142
   A14        2.18201  -0.00001  -0.00031  -0.00014  -0.00045   2.18156
   A15        2.15575   0.00000   0.00026  -0.00018   0.00009   2.15584
   A16        1.94268  -0.00007   0.00004  -0.00016  -0.00012   1.94256
   A17        2.18128  -0.00002   0.00056  -0.00008   0.00048   2.18176
   A18        2.15482   0.00008  -0.00075   0.00009  -0.00066   2.15416
   A19        1.93060   0.00000  -0.00057   0.00035  -0.00021   1.93039
   A20        1.93756   0.00002   0.00004  -0.00002   0.00002   1.93759
   A21        1.94039   0.00002   0.00079  -0.00001   0.00077   1.94116
   A22        1.89016  -0.00003  -0.00046   0.00002  -0.00044   1.88973
   A23        1.87126   0.00002   0.00002  -0.00013  -0.00012   1.87114
   A24        1.89169  -0.00003   0.00016  -0.00022  -0.00005   1.89164
   A25        1.35731   0.00002  -0.00050  -0.00070  -0.00118   1.35612
   A26        1.40924   0.00004  -0.00135  -0.00100  -0.00235   1.40689
   A27        1.92410   0.00000  -0.00014   0.00012  -0.00002   1.92408
   A28        1.95228  -0.00005  -0.00086   0.00027  -0.00059   1.95169
   A29        1.92551   0.00000   0.00022  -0.00027  -0.00005   1.92546
   A30        1.89768   0.00006   0.00061  -0.00018   0.00043   1.89810
   A31        1.88896   0.00000   0.00003   0.00003   0.00006   1.88901
   A32        1.87348  -0.00002   0.00018   0.00003   0.00021   1.87369
   A33        1.57559  -0.00012  -0.00063  -0.00034  -0.00098   1.57461
   A34        1.94175   0.00003   0.00028   0.00011   0.00039   1.94214
   A35        1.92843  -0.00003  -0.00059  -0.00002  -0.00061   1.92782
   A36        1.93803  -0.00002  -0.00019  -0.00005  -0.00025   1.93778
   A37        1.87227   0.00000   0.00019  -0.00004   0.00015   1.87241
   A38        1.89158   0.00002   0.00040  -0.00001   0.00038   1.89196
   A39        1.88963   0.00001  -0.00006   0.00002  -0.00004   1.88958
   A40        1.74068   0.00001   0.00016   0.00073   0.00090   1.74158
   A41        1.92379   0.00006   0.00026   0.00026   0.00052   1.92431
   A42        1.95287   0.00000  -0.00004  -0.00006  -0.00010   1.95277
   A43        1.92390   0.00002  -0.00021   0.00020  -0.00001   1.92389
   A44        1.67984   0.00007  -0.00044   0.00129   0.00085   1.68069
   A45        2.27500  -0.00003   0.00101  -0.00186  -0.00085   2.27415
   A46        1.89850  -0.00001   0.00092  -0.00026   0.00065   1.89916
   A47        1.88891  -0.00001  -0.00041  -0.00003  -0.00043   1.88847
   A48        1.87407  -0.00006  -0.00053  -0.00013  -0.00067   1.87340
   A49        1.58831  -0.00008  -0.00103  -0.00126  -0.00229   1.58602
   A50        2.10415   0.00003   0.00086  -0.00013   0.00072   2.10487
   A51        1.96718  -0.00010  -0.00061   0.00043  -0.00018   1.96700
   A52        2.20464   0.00006  -0.00020  -0.00039  -0.00059   2.20405
   A53        2.10443  -0.00002  -0.00067   0.00039  -0.00027   2.10416
   A54        1.96846   0.00016   0.00088   0.00006   0.00095   1.96941
   A55        2.20062  -0.00015  -0.00022  -0.00043  -0.00065   2.19997
    D1        3.09814   0.00001  -0.00114   0.00080  -0.00034   3.09779
    D2       -0.00996   0.00000  -0.00079   0.00029  -0.00050  -0.01047
    D3        0.08378  -0.00003   0.00014  -0.00012   0.00002   0.08380
    D4       -3.02433  -0.00004   0.00050  -0.00064  -0.00014  -3.02446
    D5        2.62815   0.00000   0.00090  -0.00003   0.00088   2.62902
    D6       -0.39259   0.00009   0.00051   0.00083   0.00134  -0.39124
    D7       -0.37379  -0.00006   0.00229  -0.00107   0.00122  -0.37257
    D8        2.88866   0.00003   0.00191  -0.00022   0.00168   2.89035
    D9        0.11061  -0.00002  -0.00078  -0.00083  -0.00161   0.10900
   D10       -3.06167  -0.00001  -0.00070  -0.00082  -0.00152  -3.06319
   D11       -3.06307  -0.00001  -0.00112  -0.00033  -0.00145  -3.06452
   D12        0.04784  -0.00001  -0.00104  -0.00032  -0.00136   0.04647
   D13        3.10169  -0.00001  -0.00071   0.00050  -0.00021   3.10148
   D14        0.07673   0.00001   0.00073   0.00073   0.00146   0.07819
   D15       -0.00787  -0.00001  -0.00079   0.00050  -0.00030  -0.00816
   D16       -3.03283   0.00001   0.00065   0.00072   0.00138  -3.03145
   D17        2.61488  -0.00006  -0.00029   0.00026  -0.00004   2.61484
   D18       -0.38650  -0.00001  -0.00035   0.00015  -0.00020  -0.38669
   D19       -0.39881  -0.00005   0.00127   0.00050   0.00177  -0.39703
   D20        2.88300   0.00001   0.00121   0.00040   0.00161   2.88461
   D21        1.07358   0.00002   0.00920   0.00042   0.00962   1.08320
   D22       -1.00412   0.00002   0.00916   0.00042   0.00958  -0.99453
   D23       -3.10116   0.00005   0.00976   0.00045   0.01021  -3.09096
   D24       -1.97452   0.00002   0.01256   0.00112   0.01368  -1.96083
   D25        2.23097   0.00002   0.01253   0.00112   0.01365   2.24462
   D26        0.13393   0.00004   0.01312   0.00115   0.01427   0.14820
   D27        2.95290   0.00001   0.00032   0.00060   0.00093   2.95383
   D28       -2.97515  -0.00004   0.00206  -0.00132   0.00074  -2.97441
   D29        1.19306  -0.00007   0.00074  -0.00113  -0.00039   1.19267
   D30       -0.89109   0.00000   0.00158  -0.00106   0.00052  -0.89057
   D31       -0.28053   0.00002  -0.00302  -0.00009  -0.00310  -0.28362
   D32        0.07461  -0.00003  -0.00128  -0.00201  -0.00329   0.07132
   D33       -2.04036  -0.00006  -0.00260  -0.00182  -0.00441  -2.04478
   D34        2.15867   0.00000  -0.00175  -0.00175  -0.00350   2.15517
   D35        0.16566  -0.00001  -0.00328  -0.00068  -0.00396   0.16170
   D36       -3.11440  -0.00012  -0.00286  -0.00160  -0.00444  -3.11884
   D37       -2.87137  -0.00002   0.00051   0.00008   0.00060  -2.87077
   D38        0.13176  -0.00013   0.00094  -0.00084   0.00011   0.13187
   D39       -0.97792  -0.00003   0.00810   0.00130   0.00941  -0.96851
   D40       -3.07677  -0.00001   0.00903   0.00105   0.01009  -3.06668
   D41        1.09907   0.00000   0.00826   0.00135   0.00962   1.10868
   D42        2.26182  -0.00002   0.00982   0.00290   0.01273   2.27454
   D43        0.16297   0.00000   0.01075   0.00265   0.01340   0.17637
   D44       -1.94438   0.00001   0.00998   0.00294   0.01293  -1.93145
   D45       -2.96215  -0.00003  -0.00209  -0.00052  -0.00261  -2.96476
   D46        1.20729  -0.00008  -0.00219  -0.00055  -0.00274   1.20455
   D47       -0.87682  -0.00003  -0.00201  -0.00058  -0.00258  -0.87940
   D48        0.08306  -0.00005  -0.00369  -0.00210  -0.00579   0.07727
   D49       -2.03069  -0.00010  -0.00379  -0.00213  -0.00592  -2.03661
   D50        2.16839  -0.00005  -0.00361  -0.00216  -0.00576   2.16262
   D51        0.14007   0.00003   0.00091  -0.00034   0.00057   0.14064
   D52        3.12153   0.00000   0.00107  -0.00017   0.00089   3.12243
   D53       -2.89188   0.00006   0.00278   0.00146   0.00424  -2.88764
   D54        0.08959   0.00002   0.00294   0.00163   0.00456   0.09415
   D55       -0.18001   0.00002  -0.00371  -0.00065  -0.00435  -0.18436
   D56       -0.27310   0.00003  -0.00465  -0.00032  -0.00498  -0.27808
   D57        1.94695   0.00002  -0.00430  -0.00044  -0.00473   1.94222
   D58        1.85386   0.00003  -0.00525  -0.00011  -0.00537   1.84849
   D59       -2.29838  -0.00002  -0.00434  -0.00075  -0.00509  -2.30347
   D60       -2.39147  -0.00001  -0.00529  -0.00043  -0.00572  -2.39719
   D61        0.02445   0.00000   0.01007   0.00206   0.01213   0.03658
   D62        2.00603   0.00002   0.00997   0.00244   0.01240   2.01843
   D63       -2.19749  -0.00001   0.00934   0.00247   0.01181  -2.18568
   D64        1.75370   0.00000  -0.00057  -0.00060  -0.00118   1.75253
   D65       -0.37527  -0.00002  -0.00025  -0.00081  -0.00106  -0.37633
   D66       -2.41498  -0.00004  -0.00070  -0.00076  -0.00146  -2.41644
   D67       -1.20243  -0.00001   0.00233   0.00157   0.00391  -1.19853
   D68        1.73165   0.00006  -0.00094   0.00084  -0.00011   1.73155
   D69       -0.06843   0.00002  -0.00092  -0.00052  -0.00144  -0.06987
   D70       -0.39788  -0.00001  -0.00186   0.00072  -0.00115  -0.39903
   D71       -2.43828   0.00004  -0.00158   0.00096  -0.00062  -2.43890
   D72        0.53119  -0.00005  -0.00025  -0.00081  -0.00106   0.53013
   D73       -2.46095   0.00000  -0.00028  -0.00100  -0.00128  -2.46223
   D74       -2.48119   0.00005  -0.00075   0.00008  -0.00067  -2.48187
   D75        0.80985   0.00009  -0.00078  -0.00011  -0.00089   0.80896
         Item               Value     Threshold  Converged?
 Maximum Force            0.000511     0.000450     NO 
 RMS     Force            0.000074     0.000300     YES
 Maximum Displacement     0.031589     0.001800     NO 
 RMS     Displacement     0.005124     0.001200     NO 
 Predicted change in Energy=-3.651518D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.025527   -0.484679    0.436873
      2          6           0        0.044080   -0.032992    1.713533
      3          6           0        1.232327    0.002382    2.583485
      4          6           0        2.492921   -0.298790    2.191228
      5          1           0       -0.947450   -0.482256   -0.056913
      6          1           0       -0.879789    0.313176    2.179366
      7          1           0        1.045635    0.327454    3.608002
      8          1           0        3.270330   -0.186129    2.948508
      9          7           0        1.256976   -2.123617   -1.155923
     10          7           0        4.004796   -0.320238    0.081220
     11          6           0        5.189668    0.129228    0.804980
     12          1           0        6.066279   -0.470117    0.521869
     13          1           0        5.047658    0.039341    1.880319
     14          6           0        4.224259   -0.297645   -1.360135
     15          1           0        3.285312   -0.461130   -1.886787
     16          1           0        4.945268   -1.065798   -1.676034
     17          6           0        0.039936   -2.511968   -1.860955
     18          1           0       -0.267145   -3.533284   -1.593940
     19          1           0        0.203106   -2.493700   -2.947480
     20          1           0        5.423877    1.177924    0.572660
     21          1           0        4.626814    0.676686   -1.669557
     22          1           0       -0.779455   -1.834792   -1.627659
     23          6           0        2.375270   -2.986908   -1.517653
     24          1           0        3.225343   -2.796048   -0.864702
     25          1           0        2.688675   -2.836278   -2.561174
     26          1           0        2.090423   -4.042600   -1.410474
     27          5           0        1.332112   -1.123815   -0.153910
     28          5           0        2.753014   -0.617855    0.675810
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354336   0.000000
     3  C    2.510286   1.473091   0.000000
     4  C    3.033207   2.509115   1.354129   0.000000
     5  H    1.091107   2.078329   3.458034   4.113872   0.000000
     6  H    2.119541   1.091039   2.172772   3.427800   2.374497
     7  H    3.428737   2.173027   1.090945   2.119921   4.249661
     8  H    4.114145   3.457933   2.078999   1.091114   5.187477
     9  N    2.596071   3.751748   4.301587   4.007615   2.959963
    10  N    3.998514   4.293510   3.748599   2.595835   4.956820
    11  C    5.213515   5.227701   4.340474   3.062243   6.227438
    12  H    6.041367   6.154512   5.276420   3.947784   7.037580
    13  H    5.251661   5.006880   3.879763   2.595705   6.321887
    14  C    4.570949   5.195322   4.959215   3.950913   5.336576
    15  H    4.003267   4.863249   4.940943   4.157457   4.611416
    16  H    5.385715   6.047933   5.750690   4.643062   6.138908
    17  C    3.064330   4.349977   5.243739   5.228334   2.889503
    18  H    3.674759   4.825794   5.674525   5.692751   3.483394
    19  H    3.939739   5.273085   6.154778   6.038808   3.704735
    20  H    5.650210   5.631174   4.795248   3.659365   6.614103
    21  H    5.192077   5.740243   5.483210   4.517822   5.917448
    22  H    2.594821   3.884361   5.015597   5.258483   2.079620
    23  C    3.950014   4.959902   5.202067   4.582098   4.409933
    24  H    4.156362   4.939860   4.867578   4.013907   4.839252
    25  H    4.648727   5.755469   6.053632   5.390964   5.003414
    26  H    4.509466   5.479407   5.748906   5.210603   4.872047
    27  B    1.569931   2.517194   2.961690   2.743686   2.370107
    28  B    2.741170   2.959267   2.517222   1.570333   3.774745
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.397595   0.000000
     8  H    4.250220   2.376545   0.000000
     9  N    4.650579   5.361660   4.965260   0.000000
    10  N    5.353746   4.649121   2.962898   3.511867   0.000000
    11  C    6.225840   5.006918   2.894481   4.938271   1.459373
    12  H    7.183920   5.947032   3.713025   5.355226   2.113373
    13  H    5.941300   4.368533   2.085848   5.316618   2.110359
    14  C    6.241192   5.931002   4.414388   3.490078   1.458143
    15  H    5.872071   5.985877   4.843132   2.722530   2.100134
    16  H    7.120180   6.713369   4.996561   3.872078   2.127978
    17  C    5.015130   6.243655   6.243068   1.459134   4.929081
    18  H    5.422954   6.609757   6.659655   2.121784   5.601724
    19  H    5.944390   7.186314   7.035298   2.111227   5.324454
    20  H    6.562430   5.394960   3.484690   5.590280   2.121272
    21  H    6.728226   6.387443   4.889890   4.411499   2.108551
    22  H    4.372331   5.951337   6.329309   2.110215   5.301245
    23  C    5.929074   6.247020   5.347157   1.458321   3.510396
    24  H    5.982118   5.874731   4.621068   2.100344   2.762598
    25  H    6.717568   7.125133   6.141515   2.128938   3.878773
    26  H    6.378236   6.736027   5.938457   2.107587   4.443642
    27  B    3.521594   4.042305   3.776366   1.417491   2.800761
    28  B    4.040391   3.522287   2.370477   2.803693   1.417417
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.099005   0.000000
    13  H    1.088394   1.772716   0.000000
    14  C    2.408726   2.639077   3.360371   0.000000
    15  H    3.349732   3.679061   4.188965   1.088904   0.000000
    16  H    2.764643   2.538165   3.725516   1.099866   1.779183
    17  C    6.372038   6.794396   6.751562   4.760526   3.839149
    18  H    6.996115   7.346558   7.285689   5.540464   4.705724
    19  H    6.769528   7.106903   7.293397   4.848917   3.841406
    20  H    1.099359   1.769548   1.774228   2.711473   3.648128
    21  H    2.596122   2.861741   3.631107   1.098687   1.772412
    22  H    6.738364   7.303895   7.055037   5.241331   4.298421
    23  C    4.798517   4.910951   5.276937   3.267370   2.709980
    24  H    3.899186   3.924723   4.346885   2.735929   2.549529
    25  H    5.136165   5.148989   5.793173   3.200808   2.540099
    26  H    5.649576   5.683663   6.019702   4.310508   3.805464
    27  B    4.167773   4.826628   4.392756   3.240687   2.693883
    28  B    2.551882   3.320128   2.673601   2.532226   2.621985
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.117410   0.000000
    18  H    5.767537   1.099401   0.000000
    19  H    5.113079   1.098861   1.770295   0.000000
    20  H    3.212473   6.965960   7.699180   7.288941   0.000000
    21  H    1.771356   5.589597   6.456037   5.590494   2.431889
    22  H    5.776344   1.088299   1.774394   1.772431   7.238729
    23  C    3.212575   2.407739   2.699390   2.646877   5.568594
    24  H    2.571025   3.349633   3.643183   3.682838   4.763614
    25  H    3.001713   2.758859   3.187199   2.538631   5.780663
    26  H    4.133039   2.598126   2.418923   2.885037   6.503738
    27  B    3.921113   2.551605   3.230612   3.309875   4.750626
    28  B    3.246197   4.169368   4.772091   4.811346   3.220089
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.961294   0.000000
    23  C    4.302842   3.360322   0.000000
    24  H    3.830378   4.188619   1.088760   0.000000
    25  H    4.110022   3.728586   1.099931   1.779789   0.000000
    26  H    5.363960   3.627366   1.098686   1.771949   1.771222
    27  B    4.048958   2.671356   2.533592   2.624103   3.250803
    28  B    3.269206   4.389219   3.250597   2.709390   3.924742
                   26         27         28
    26  H    0.000000
    27  B    3.267001   0.000000
    28  B    4.064540   1.721451   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.354301    1.630207   -0.618511
      2          6           0       -0.612178    2.724991   -0.327085
      3          6           0        0.706329    2.705630    0.329544
      4          6           0        1.412230    1.588306    0.624429
      5          1           0       -2.329892    1.820068   -1.068721
      6          1           0       -1.000115    3.718975   -0.554830
      7          1           0        1.125014    3.687525    0.554810
      8          1           0        2.392276    1.746141    1.077341
      9          7           0       -1.762547   -0.812787    0.159111
     10          7           0        1.734723   -0.866261   -0.156249
     11          6           0        3.174895   -0.855742    0.079475
     12          1           0        3.487711   -1.769809    0.603344
     13          1           0        3.465059    0.000883    0.684951
     14          6           0        1.325300   -2.063649   -0.880691
     15          1           0        0.289255   -1.972965   -1.203336
     16          1           0        1.425705   -2.968915   -0.264156
     17          6           0       -3.193322   -0.770544   -0.124031
     18          1           0       -3.782590   -0.733169    0.803358
     19          1           0       -3.503204   -1.671450   -0.671605
     20          1           0        3.732752   -0.816222   -0.867005
     21          1           0        1.952022   -2.203172   -1.772244
     22          1           0       -3.446500    0.099201   -0.727222
     23          6           0       -1.407718   -2.012031    0.909185
     24          1           0       -0.378057   -1.948068    1.257186
     25          1           0       -1.521490   -2.923100    0.303497
     26          1           0       -2.060499   -2.118466    1.786487
     27          5           0       -0.844301    0.225762   -0.136727
     28          5           0        0.852282    0.198811    0.153570
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0123443      0.8454140      0.5051535
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       661.0347762732 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989137.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750063725     A.U. after    9 cycles
             Convg  =    0.5966D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000117430   -0.000063897    0.000265560
      2        6          -0.000144037    0.000036986   -0.000153480
      3        6           0.000163629   -0.000003490    0.000006598
      4        6          -0.000031820    0.000037564    0.000024133
      5        1           0.000017459    0.000004650   -0.000069950
      6        1           0.000018947    0.000018607    0.000010146
      7        1          -0.000021977    0.000015067    0.000021935
      8        1           0.000031793   -0.000010661    0.000000646
      9        7          -0.000057094   -0.000393005   -0.000057426
     10        7          -0.000008403   -0.000023371   -0.000123593
     11        6           0.000115578   -0.000106748   -0.000019964
     12        1          -0.000298801   -0.000156076   -0.000015129
     13        1           0.000010565    0.000055444    0.000031463
     14        6          -0.000108599   -0.000005937   -0.000056637
     15        1          -0.000044246   -0.000008410   -0.000044668
     16        1           0.000616277    0.000298275    0.000138205
     17        6           0.000020028   -0.000015992   -0.000021193
     18        1          -0.000010275   -0.000001609   -0.000000318
     19        1          -0.000008525   -0.000007248   -0.000018998
     20        1           0.000011294    0.000051891    0.000001154
     21        1           0.000033977    0.000086772   -0.000027749
     22        1          -0.000030231    0.000027841   -0.000009704
     23        6          -0.000133411    0.000188416    0.000111989
     24        1           0.000282918    0.000174393    0.000093602
     25        1          -0.000427046   -0.000328412   -0.000296523
     26        1           0.000015048   -0.000105856    0.000003398
     27        5           0.000298158    0.000421988   -0.000127352
     28        5          -0.000193775   -0.000187183    0.000333853
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000616277 RMS     0.000156484

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000527258 RMS     0.000069375
 Search for a local minimum.
 Step number  35 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
                                                     34   35
 DE= -7.42D-06 DEPred=-3.65D-06 R= 2.03D+00
 SS=  1.41D+00  RLast= 5.18D-02 DXNew= 5.0454D+00 1.5542D-01
 Trust test= 2.03D+00 RLast= 5.18D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00115   0.00145   0.00256   0.00335   0.00934
     Eigenvalues ---    0.01032   0.01157   0.01221   0.01379   0.01666
     Eigenvalues ---    0.01914   0.01953   0.02026   0.02215   0.02317
     Eigenvalues ---    0.02635   0.03117   0.04053   0.04337   0.05666
     Eigenvalues ---    0.05898   0.06752   0.06873   0.07223   0.07345
     Eigenvalues ---    0.07390   0.08165   0.08973   0.09355   0.09753
     Eigenvalues ---    0.10830   0.11634   0.11864   0.13451   0.13968
     Eigenvalues ---    0.14616   0.15731   0.15932   0.16019   0.16050
     Eigenvalues ---    0.16066   0.16266   0.16577   0.18128   0.18197
     Eigenvalues ---    0.19579   0.20334   0.21935   0.22582   0.23833
     Eigenvalues ---    0.25005   0.25609   0.28146   0.29989   0.31248
     Eigenvalues ---    0.31317   0.31866   0.31908   0.32071   0.32546
     Eigenvalues ---    0.33530   0.34983   0.35015   0.35422   0.35551
     Eigenvalues ---    0.35679   0.36318   0.36629   0.37224   0.37265
     Eigenvalues ---    0.37394   0.38397   0.39485   0.40433   0.42709
     Eigenvalues ---    0.45249   0.53686   0.58970
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-1.81008500D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.45902   -1.87731    0.10104    0.55517   -0.23791
 Iteration  1 RMS(Cart)=  0.00471035 RMS(Int)=  0.00001900
 Iteration  2 RMS(Cart)=  0.00002030 RMS(Int)=  0.00000348
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000348
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55932  -0.00005  -0.00023   0.00010  -0.00012   2.55920
    R2        2.06189   0.00002   0.00015  -0.00003   0.00013   2.06202
    R3        2.96674   0.00012  -0.00027   0.00024  -0.00003   2.96671
    R4        2.78374   0.00014   0.00055   0.00000   0.00055   2.78429
    R5        2.06177  -0.00001  -0.00004   0.00000  -0.00004   2.06172
    R6        2.55893  -0.00003   0.00007  -0.00010  -0.00003   2.55890
    R7        2.06159   0.00003   0.00006  -0.00001   0.00005   2.06163
    R8        2.06191   0.00002  -0.00011   0.00001  -0.00010   2.06181
    R9        2.96750  -0.00001   0.00024  -0.00018   0.00005   2.96755
   R10        2.75736   0.00005   0.00013  -0.00006   0.00007   2.75743
   R11        2.75583  -0.00006  -0.00054  -0.00006  -0.00060   2.75522
   R12        2.67867   0.00029  -0.00008   0.00015   0.00007   2.67874
   R13        2.75782   0.00001  -0.00026  -0.00002  -0.00029   2.75753
   R14        2.75549   0.00014   0.00038  -0.00013   0.00025   2.75574
   R15        2.67853   0.00014   0.00039   0.00008   0.00047   2.67900
   R16        2.07682  -0.00010  -0.00017  -0.00022  -0.00039   2.07643
   R17        2.05677   0.00002   0.00013   0.00003   0.00015   2.05692
   R18        2.07749   0.00005   0.00014   0.00000   0.00014   2.07762
   R19        9.28035  -0.00001  -0.00263  -0.00050  -0.00313   9.27722
   R20        7.41665  -0.00019  -0.00370  -0.00090  -0.00460   7.41205
   R21        2.05773   0.00006  -0.00005   0.00004   0.00000   2.05773
   R22        2.07844   0.00011   0.00011  -0.00005   0.00007   2.07851
   R23        2.07622   0.00010   0.00003   0.00002   0.00006   2.07627
   R24        5.67242   0.00053   0.00805   0.00437   0.01243   5.68484
   R25        2.07757   0.00000   0.00011  -0.00003   0.00008   2.07764
   R26        2.07655   0.00002  -0.00010   0.00001  -0.00009   2.07645
   R27        2.05659   0.00004   0.00006  -0.00001   0.00005   2.05664
   R28        2.05746   0.00014  -0.00011  -0.00010  -0.00021   2.05725
   R29        2.07857   0.00015   0.00022  -0.00004   0.00018   2.07875
   R30        2.07622   0.00010   0.00030  -0.00005   0.00025   2.07646
   R31        3.25307  -0.00008  -0.00051  -0.00011  -0.00062   3.25245
    A1        2.02425   0.00005   0.00049   0.00000   0.00050   2.02475
    A2        2.07043   0.00003   0.00041  -0.00004   0.00037   2.07080
    A3        2.18066  -0.00007  -0.00077  -0.00001  -0.00078   2.17988
    A4        2.18432  -0.00003   0.00004  -0.00009  -0.00004   2.18427
    A5        2.09058   0.00004   0.00028   0.00010   0.00039   2.09097
    A6        2.00785  -0.00001  -0.00034  -0.00002  -0.00036   2.00749
    A7        2.18280   0.00001   0.00028   0.00003   0.00031   2.18310
    A8        2.00834  -0.00002  -0.00056   0.00001  -0.00055   2.00779
    A9        2.09164   0.00001   0.00030  -0.00005   0.00025   2.09190
   A10        2.02558   0.00004   0.00078  -0.00012   0.00067   2.02624
   A11        2.07022  -0.00004  -0.00091   0.00010  -0.00080   2.06942
   A12        2.18064  -0.00001  -0.00004  -0.00003  -0.00007   2.18057
   A13        1.94142   0.00001   0.00015  -0.00002   0.00014   1.94156
   A14        2.18156   0.00003  -0.00035   0.00018  -0.00016   2.18140
   A15        2.15584  -0.00004   0.00000  -0.00015  -0.00016   2.15568
   A16        1.94256  -0.00004  -0.00012   0.00010  -0.00002   1.94254
   A17        2.18176  -0.00011   0.00019  -0.00042  -0.00024   2.18152
   A18        2.15416   0.00014  -0.00042   0.00023  -0.00019   2.15396
   A19        1.93039  -0.00005   0.00026  -0.00013   0.00015   1.93054
   A20        1.93759   0.00004  -0.00003   0.00011   0.00007   1.93766
   A21        1.94116   0.00001   0.00059  -0.00014   0.00045   1.94162
   A22        1.88973   0.00000  -0.00032   0.00003  -0.00029   1.88943
   A23        1.87114   0.00003  -0.00015   0.00008  -0.00008   1.87107
   A24        1.89164  -0.00003  -0.00039   0.00005  -0.00034   1.89130
   A25        1.35612   0.00005  -0.00153  -0.00014  -0.00167   1.35445
   A26        1.40689   0.00007  -0.00228  -0.00033  -0.00258   1.40431
   A27        1.92408   0.00000   0.00002  -0.00004  -0.00001   1.92406
   A28        1.95169  -0.00001  -0.00034   0.00006  -0.00028   1.95141
   A29        1.92546   0.00002  -0.00020   0.00013  -0.00007   1.92539
   A30        1.89810   0.00004   0.00024   0.00008   0.00033   1.89843
   A31        1.88901  -0.00001   0.00009  -0.00008   0.00001   1.88902
   A32        1.87369  -0.00003   0.00020  -0.00016   0.00004   1.87373
   A33        1.57461  -0.00011  -0.00179  -0.00124  -0.00303   1.57158
   A34        1.94214   0.00001   0.00034   0.00000   0.00033   1.94247
   A35        1.92782   0.00001  -0.00046   0.00004  -0.00041   1.92740
   A36        1.93778   0.00001  -0.00026   0.00011  -0.00014   1.93764
   A37        1.87241  -0.00001   0.00008   0.00001   0.00009   1.87250
   A38        1.89196  -0.00001   0.00033  -0.00008   0.00025   1.89221
   A39        1.88958  -0.00002  -0.00001  -0.00009  -0.00010   1.88948
   A40        1.74158   0.00000   0.00089   0.00024   0.00114   1.74272
   A41        1.92431   0.00003   0.00078  -0.00026   0.00051   1.92482
   A42        1.95277   0.00001  -0.00011   0.00006  -0.00006   1.95271
   A43        1.92389   0.00001   0.00021   0.00013   0.00034   1.92423
   A44        1.68069   0.00006   0.00148   0.00003   0.00150   1.68219
   A45        2.27415  -0.00003  -0.00157  -0.00052  -0.00209   2.27205
   A46        1.89916  -0.00004   0.00021  -0.00002   0.00019   1.89935
   A47        1.88847   0.00001  -0.00041   0.00002  -0.00039   1.88808
   A48        1.87340  -0.00003  -0.00072   0.00008  -0.00064   1.87276
   A49        1.58602  -0.00003  -0.00212   0.00042  -0.00170   1.58432
   A50        2.10487  -0.00001   0.00049   0.00002   0.00050   2.10538
   A51        1.96700  -0.00004  -0.00009   0.00002  -0.00008   1.96693
   A52        2.20405   0.00004  -0.00058  -0.00006  -0.00065   2.20341
   A53        2.10416   0.00002  -0.00006  -0.00007  -0.00013   2.10403
   A54        1.96941   0.00009   0.00109  -0.00003   0.00106   1.97047
   A55        2.19997  -0.00011  -0.00116   0.00014  -0.00102   2.19896
    D1        3.09779   0.00001   0.00024  -0.00060  -0.00035   3.09744
    D2       -0.01047   0.00001   0.00056  -0.00038   0.00018  -0.01029
    D3        0.08380  -0.00004  -0.00079  -0.00020  -0.00099   0.08280
    D4       -3.02446  -0.00004  -0.00047   0.00002  -0.00046  -3.02492
    D5        2.62902   0.00001   0.00074  -0.00020   0.00055   2.62957
    D6       -0.39124   0.00008   0.00231   0.00009   0.00240  -0.38885
    D7       -0.37257  -0.00005  -0.00051   0.00024  -0.00027  -0.37284
    D8        2.89035   0.00001   0.00106   0.00052   0.00159   2.89193
    D9        0.10900  -0.00001  -0.00152   0.00020  -0.00133   0.10767
   D10       -3.06319   0.00000  -0.00076  -0.00032  -0.00108  -3.06427
   D11       -3.06452  -0.00001  -0.00182  -0.00001  -0.00182  -3.06635
   D12        0.04647   0.00000  -0.00106  -0.00052  -0.00158   0.04489
   D13        3.10148   0.00000   0.00035  -0.00043  -0.00008   3.10140
   D14        0.07819   0.00000   0.00180  -0.00007   0.00173   0.07992
   D15       -0.00816  -0.00001  -0.00042   0.00011  -0.00032  -0.00848
   D16       -3.03145   0.00000   0.00102   0.00047   0.00149  -3.02996
   D17        2.61484  -0.00004  -0.00131   0.00029  -0.00102   2.61382
   D18       -0.38669   0.00000  -0.00029  -0.00004  -0.00033  -0.38702
   D19       -0.39703  -0.00004   0.00022   0.00069   0.00091  -0.39612
   D20        2.88461   0.00001   0.00125   0.00036   0.00161   2.88622
   D21        1.08320   0.00002   0.00874   0.00038   0.00912   1.09232
   D22       -0.99453   0.00001   0.00873   0.00034   0.00906  -0.98547
   D23       -3.09096   0.00002   0.00922   0.00035   0.00956  -3.08139
   D24       -1.96083   0.00000   0.01095   0.00022   0.01117  -1.94966
   D25        2.24462   0.00000   0.01094   0.00018   0.01112   2.25573
   D26        0.14820   0.00000   0.01142   0.00019   0.01161   0.15981
   D27        2.95383   0.00002   0.00123   0.00027   0.00150   2.95533
   D28       -2.97441  -0.00006  -0.00004  -0.00005  -0.00009  -2.97451
   D29        1.19267  -0.00004  -0.00077   0.00011  -0.00065   1.19202
   D30       -0.89057  -0.00002   0.00007  -0.00011  -0.00004  -0.89061
   D31       -0.28362   0.00004  -0.00096   0.00044  -0.00051  -0.28414
   D32        0.07132  -0.00004  -0.00223   0.00012  -0.00211   0.06921
   D33       -2.04478  -0.00002  -0.00296   0.00029  -0.00267  -2.04745
   D34        2.15517   0.00001  -0.00212   0.00006  -0.00206   2.15311
   D35        0.16170   0.00002  -0.00298  -0.00001  -0.00300   0.15871
   D36       -3.11884  -0.00006  -0.00473  -0.00033  -0.00506  -3.12390
   D37       -2.87077   0.00000  -0.00052  -0.00020  -0.00072  -2.87149
   D38        0.13187  -0.00009  -0.00226  -0.00051  -0.00278   0.12909
   D39       -0.96851  -0.00003   0.00540   0.00006   0.00546  -0.96304
   D40       -3.06668  -0.00003   0.00564   0.00004   0.00568  -3.06100
   D41        1.10868  -0.00002   0.00576  -0.00001   0.00576   1.11444
   D42        2.27454  -0.00003   0.00917   0.00107   0.01024   2.28479
   D43        0.17637  -0.00003   0.00941   0.00105   0.01046   0.18684
   D44       -1.93145  -0.00002   0.00953   0.00100   0.01054  -1.92091
   D45       -2.96476  -0.00002  -0.00234  -0.00118  -0.00352  -2.96828
   D46        1.20455  -0.00006  -0.00244  -0.00130  -0.00374   1.20081
   D47       -0.87940  -0.00002  -0.00234  -0.00122  -0.00356  -0.88296
   D48        0.07727  -0.00004  -0.00600  -0.00222  -0.00822   0.06905
   D49       -2.03661  -0.00008  -0.00610  -0.00234  -0.00844  -2.04505
   D50        2.16262  -0.00004  -0.00600  -0.00226  -0.00826   2.15437
   D51        0.14064   0.00002   0.00027  -0.00007   0.00019   0.14083
   D52        3.12243  -0.00001  -0.00070   0.00029  -0.00042   3.12201
   D53       -2.88764   0.00003   0.00445   0.00107   0.00552  -2.88213
   D54        0.09415   0.00000   0.00349   0.00143   0.00491   0.09906
   D55       -0.18436  -0.00001  -0.00253  -0.00067  -0.00321  -0.18756
   D56       -0.27808   0.00000  -0.00266  -0.00064  -0.00330  -0.28138
   D57        1.94222   0.00000  -0.00261  -0.00060  -0.00321   1.93900
   D58        1.84849   0.00002  -0.00274  -0.00057  -0.00330   1.84519
   D59       -2.30347  -0.00001  -0.00332  -0.00048  -0.00380  -2.30727
   D60       -2.39719   0.00000  -0.00345  -0.00045  -0.00389  -2.40108
   D61        0.03658  -0.00003   0.00788   0.00057   0.00844   0.04502
   D62        2.01843  -0.00001   0.00827   0.00069   0.00896   2.02739
   D63       -2.18568  -0.00001   0.00783   0.00052   0.00835  -2.17733
   D64        1.75253  -0.00004  -0.00075  -0.00068  -0.00143   1.75110
   D65       -0.37633  -0.00006  -0.00073  -0.00073  -0.00145  -0.37778
   D66       -2.41644  -0.00005  -0.00107  -0.00059  -0.00166  -2.41810
   D67       -1.19853   0.00000   0.00347   0.00101   0.00447  -1.19405
   D68        1.73155   0.00005   0.00053  -0.00010   0.00042   1.73197
   D69       -0.06987   0.00003  -0.00107  -0.00040  -0.00148  -0.07136
   D70       -0.39903   0.00003  -0.00052   0.00020  -0.00032  -0.39934
   D71       -2.43890   0.00005   0.00025   0.00015   0.00039  -2.43851
   D72        0.53013  -0.00005  -0.00159   0.00002  -0.00158   0.52856
   D73       -2.46223  -0.00001  -0.00062  -0.00031  -0.00093  -2.46316
   D74       -2.48187   0.00003   0.00000   0.00031   0.00030  -2.48157
   D75        0.80896   0.00007   0.00097  -0.00002   0.00094   0.80990
         Item               Value     Threshold  Converged?
 Maximum Force            0.000527     0.000450     NO 
 RMS     Force            0.000069     0.000300     YES
 Maximum Displacement     0.026564     0.001800     NO 
 RMS     Displacement     0.004712     0.001200     NO 
 Predicted change in Energy=-3.210059D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.025722   -0.483625    0.435809
      2          6           0        0.044190   -0.030964    1.712057
      3          6           0        1.232444    0.004188    2.582499
      4          6           0        2.492819   -0.299579    2.191600
      5          1           0       -0.946980   -0.481386   -0.058665
      6          1           0       -0.879433    0.315876    2.177824
      7          1           0        1.045295    0.331292    3.606312
      8          1           0        3.270399   -0.186780    2.948607
      9          7           0        1.257473   -2.123134   -1.156798
     10          7           0        4.004992   -0.323271    0.081657
     11          6           0        5.190016    0.124820    0.805715
     12          1           0        6.068099   -0.468490    0.515345
     13          1           0        5.051559    0.025284    1.880749
     14          6           0        4.222822   -0.294848   -1.359976
     15          1           0        3.284087   -0.461008   -1.886164
     16          1           0        4.947324   -1.058509   -1.678882
     17          6           0        0.039876   -2.514225   -1.859426
     18          1           0       -0.271008   -3.532032   -1.583394
     19          1           0        0.204589   -2.506460   -2.945794
     20          1           0        5.419676    1.176457    0.581962
     21          1           0        4.620421    0.682457   -1.666517
     22          1           0       -0.777401   -1.831951   -1.633566
     23          6           0        2.376186   -2.985390   -1.518410
     24          1           0        3.227118   -2.792573   -0.867342
     25          1           0        2.687543   -2.836623   -2.562914
     26          1           0        2.093214   -4.041496   -1.409023
     27          5           0        1.332142   -1.123063   -0.154969
     28          5           0        2.752585   -0.619414    0.676259
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354272   0.000000
     3  C    2.510462   1.473381   0.000000
     4  C    3.033684   2.509562   1.354113   0.000000
     5  H    1.091174   2.078643   3.458529   4.114482   0.000000
     6  H    2.119700   1.091016   2.172771   3.427982   2.375305
     7  H    3.428660   2.172934   1.090969   2.120078   4.249902
     8  H    4.114632   3.458578   2.079366   1.091061   5.188137
     9  N    2.596458   3.752274   4.302147   4.007892   2.959873
    10  N    3.998215   4.293205   3.748129   2.595976   4.956483
    11  C    5.213153   5.227357   4.339804   3.061971   6.227147
    12  H    6.042918   6.157193   5.280162   3.952339   7.038536
    13  H    5.254129   5.010526   3.883109   2.597944   6.324596
    14  C    4.569039   5.193071   4.957307   3.950522   5.334328
    15  H    4.001125   4.860974   4.939088   4.156960   4.608914
    16  H    5.387446   6.049384   5.752307   4.645557   6.140114
    17  C    3.064578   4.349954   5.243598   5.228039   2.889474
    18  H    3.668516   4.818384   5.667440   5.686657   3.476805
    19  H    3.944501   5.277252   6.158073   6.041451   3.709791
    20  H    5.645526   5.624130   4.786364   3.651864   6.610080
    21  H    5.185631   5.732855   5.476548   4.513995   5.910640
    22  H    2.597172   3.887385   5.018575   5.260646   2.081609
    23  C    3.949998   4.960117   5.202229   4.581633   4.409572
    24  H    4.156726   4.940730   4.868470   4.013893   4.839280
    25  H    4.649110   5.756250   6.054981   5.392579   5.002815
    26  H    4.509587   5.479417   5.748107   5.208274   4.872436
    27  B    1.569915   2.517397   2.962156   2.744391   2.369688
    28  B    2.740809   2.958810   2.516637   1.570360   3.774381
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.396955   0.000000
     8  H    4.250632   2.377405   0.000000
     9  N    4.651327   5.362503   4.965449   0.000000
    10  N    5.353507   4.648812   2.962712   3.510290   0.000000
    11  C    6.225545   5.006464   2.893789   4.936563   1.459222
    12  H    7.186603   5.951662   3.718501   5.355000   2.113192
    13  H    5.945533   4.372797   2.087540   5.313895   2.110338
    14  C    6.238751   5.928974   4.413918   3.489585   1.458273
    15  H    5.869791   5.983913   4.842561   2.720625   2.100237
    16  H    7.121392   6.714957   4.998565   3.875694   2.127924
    17  C    5.015376   6.243567   6.242633   1.459171   4.928512
    18  H    5.415103   6.602346   6.653669   2.122082   5.599350
    19  H    5.949130   7.189556   7.037334   2.110926   5.326803
    20  H    6.554857   5.384812   3.475459   5.588785   2.121514
    21  H    6.720248   6.380248   4.886461   4.409146   2.108638
    22  H    4.376103   5.954676   6.331476   2.110168   5.299942
    23  C    5.929550   6.247754   5.346595   1.458001   3.507150
    24  H    5.983248   5.876432   4.620984   2.100341   2.757378
    25  H    6.718346   7.126851   6.143147   2.128692   3.878964
    26  H    6.378777   6.735948   5.935785   2.107651   4.438718
    27  B    3.521865   4.042853   3.776989   1.417526   2.799962
    28  B    4.039929   3.521915   2.370415   2.802969   1.417666
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098799   0.000000
    13  H    1.088475   1.772426   0.000000
    14  C    2.408693   2.636669   3.360296   0.000000
    15  H    3.349922   3.676686   4.189281   1.088902   0.000000
    16  H    2.762678   2.533553   3.722426   1.099902   1.779419
    17  C    6.371145   6.794412   6.749444   4.761526   3.839442
    18  H    6.993082   7.346718   7.279046   5.542904   4.707606
    19  H    6.771406   7.107288   7.293721   4.853065   3.845776
    20  H    1.099431   1.769389   1.774135   2.714465   3.651531
    21  H    2.597562   2.860240   3.633298   1.098716   1.772441
    22  H    6.737145   7.303267   7.055247   5.238298   4.294062
    23  C    4.795061   4.909294   5.270301   3.267137   2.707772
    24  H    3.894005   3.922290   4.338307   2.733632   2.545081
    25  H    5.136164   5.148969   5.790097   3.203867   2.541141
    26  H    5.643886   5.680606   6.009419   4.309874   3.803385
    27  B    4.166932   4.827740   4.392825   3.239446   2.691735
    28  B    2.551806   3.322845   2.674268   2.532428   2.621755
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.121987   0.000000
    18  H    5.775676   1.099442   0.000000
    19  H    5.118121   1.098811   1.770346   0.000000
    20  H    3.213971   6.965900   7.696916   7.294249   0.000000
    21  H    1.771435   5.589041   6.457159   5.595115   2.436905
    22  H    5.776915   1.088325   1.774605   1.772345   7.236218
    23  C    3.217044   2.407620   2.703827   2.642467   5.567348
    24  H    2.573846   3.349660   3.646425   3.679335   4.760356
    25  H    3.008290   2.758438   3.193130   2.533904   5.784427
    26  H    4.137268   2.598387   2.424769   2.878351   6.500493
    27  B    3.923776   2.551560   3.227014   3.312683   4.747504
    28  B    3.249058   4.168789   4.767756   4.813782   3.216740
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.954814   0.000000
    23  C    4.302514   3.359880   0.000000
    24  H    3.828290   4.188802   1.088648   0.000000
    25  H    4.113814   3.725438   1.100028   1.779900   0.000000
    26  H    5.363657   3.629454   1.098817   1.771713   1.770992
    27  B    4.044435   2.671880   2.533232   2.624056   3.251399
    28  B    3.266846   4.389345   3.249015   2.707490   3.925874
                   26         27         28
    26  H    0.000000
    27  B    3.266364   0.000000
    28  B    4.061259   1.721122   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.353974    1.630338   -0.618670
      2          6           0       -0.611364    2.724920   -0.328028
      3          6           0        0.707482    2.705310    0.328563
      4          6           0        1.412526    1.588004    0.625485
      5          1           0       -2.329841    1.819847   -1.068593
      6          1           0       -0.998744    3.719111   -0.555707
      7          1           0        1.126667    3.687436    0.552001
      8          1           0        2.392846    1.745200    1.077899
      9          7           0       -1.762299   -0.813177    0.158570
     10          7           0        1.733585   -0.867114   -0.154517
     11          6           0        3.173473   -0.857274    0.082027
     12          1           0        3.487184   -1.775917    0.596848
     13          1           0        3.462398   -0.006460    0.696368
     14          6           0        1.324883   -2.061420   -0.884695
     15          1           0        0.287907   -1.971069   -1.204420
     16          1           0        1.428889   -2.969763   -0.273236
     17          6           0       -3.193841   -0.769346   -0.120625
     18          1           0       -3.780511   -0.722215    0.808014
     19          1           0       -3.507460   -1.674194   -0.659400
     20          1           0        3.732228   -0.807401   -0.863517
     21          1           0        1.949837   -2.194637   -1.778486
     22          1           0       -3.446198    0.095644   -0.731001
     23          6           0       -1.406566   -2.012648    0.907229
     24          1           0       -0.375993   -1.950278    1.252456
     25          1           0       -1.523572   -2.923586    0.301784
     26          1           0       -2.056836   -2.118950    1.786574
     27          5           0       -0.844307    0.225574   -0.137514
     28          5           0        0.851602    0.198820    0.154781
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0124214      0.8456245      0.5053147
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       661.0734654968 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989137.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750071190     A.U. after    9 cycles
             Convg  =    0.5263D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000169299   -0.000097992    0.000081683
      2        6           0.000025906    0.000001840   -0.000026206
      3        6           0.000005475   -0.000006147    0.000001298
      4        6          -0.000072903   -0.000005405   -0.000135771
      5        1           0.000017737    0.000026323   -0.000010826
      6        1          -0.000001698    0.000028652   -0.000018902
      7        1           0.000015127    0.000003863    0.000024293
      8        1           0.000018145    0.000004039    0.000037903
      9        7          -0.000174964   -0.000249376    0.000043200
     10        7          -0.000142214    0.000006796   -0.000138623
     11        6           0.000119349    0.000045613    0.000120821
     12        1          -0.000239251   -0.000241563   -0.000058127
     13        1          -0.000005178    0.000046684    0.000006684
     14        6          -0.000075836   -0.000044915    0.000029444
     15        1          -0.000025045    0.000010434   -0.000050078
     16        1           0.000572316    0.000309523    0.000131501
     17        6           0.000050216    0.000028803   -0.000052921
     18        1           0.000006782    0.000009932   -0.000012563
     19        1          -0.000032275    0.000004075   -0.000027082
     20        1           0.000017367    0.000031213   -0.000025545
     21        1           0.000044291    0.000080505   -0.000029133
     22        1          -0.000050574    0.000005283    0.000011192
     23        6          -0.000083016   -0.000114628   -0.000034728
     24        1           0.000318692    0.000216506    0.000135796
     25        1          -0.000420726   -0.000292711   -0.000234750
     26        1          -0.000005937   -0.000051020    0.000012139
     27        5           0.000251891    0.000321648    0.000033667
     28        5           0.000035621   -0.000077975    0.000185633
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000572316 RMS     0.000136042

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000550646 RMS     0.000063529
 Search for a local minimum.
 Step number  36 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
                                                     34   35   36
 DE= -7.46D-06 DEPred=-3.21D-06 R= 2.33D+00
 SS=  1.41D+00  RLast= 4.48D-02 DXNew= 5.0454D+00 1.3428D-01
 Trust test= 2.33D+00 RLast= 4.48D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00116   0.00146   0.00261   0.00330   0.00896
     Eigenvalues ---    0.00988   0.01036   0.01218   0.01381   0.01626
     Eigenvalues ---    0.01912   0.01945   0.02018   0.02153   0.02261
     Eigenvalues ---    0.02525   0.03094   0.03816   0.04325   0.05506
     Eigenvalues ---    0.05888   0.06850   0.06869   0.07006   0.07283
     Eigenvalues ---    0.07357   0.07991   0.08920   0.09205   0.09719
     Eigenvalues ---    0.10421   0.11610   0.11827   0.12725   0.13661
     Eigenvalues ---    0.14142   0.15724   0.15930   0.16015   0.16049
     Eigenvalues ---    0.16064   0.16268   0.16730   0.18010   0.18709
     Eigenvalues ---    0.19272   0.20412   0.22047   0.22874   0.23489
     Eigenvalues ---    0.25012   0.25520   0.28195   0.29868   0.30757
     Eigenvalues ---    0.31436   0.31754   0.31892   0.31962   0.32327
     Eigenvalues ---    0.33410   0.35003   0.35022   0.35477   0.35549
     Eigenvalues ---    0.35759   0.36361   0.37001   0.37227   0.37268
     Eigenvalues ---    0.37548   0.38815   0.40014   0.40221   0.43016
     Eigenvalues ---    0.44293   0.51788   0.58640
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-1.79155834D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.37161   -1.76270    0.16320    0.41962   -0.19173
 Iteration  1 RMS(Cart)=  0.00439822 RMS(Int)=  0.00001377
 Iteration  2 RMS(Cart)=  0.00001525 RMS(Int)=  0.00000324
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000324
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55920  -0.00002  -0.00009  -0.00015  -0.00024   2.55896
    R2        2.06202  -0.00001   0.00010   0.00000   0.00010   2.06212
    R3        2.96671   0.00010  -0.00003  -0.00014  -0.00017   2.96654
    R4        2.78429   0.00001   0.00056  -0.00001   0.00055   2.78484
    R5        2.06172   0.00000  -0.00004   0.00000  -0.00005   2.06167
    R6        2.55890  -0.00001  -0.00010   0.00012   0.00001   2.55892
    R7        2.06163   0.00002   0.00004   0.00002   0.00006   2.06169
    R8        2.06181   0.00004  -0.00010   0.00004  -0.00005   2.06175
    R9        2.96755  -0.00007  -0.00011   0.00000  -0.00011   2.96744
   R10        2.75743   0.00005  -0.00004   0.00003  -0.00001   2.75742
   R11        2.75522   0.00010  -0.00059   0.00011  -0.00048   2.75474
   R12        2.67874   0.00021   0.00043   0.00002   0.00045   2.67919
   R13        2.75753   0.00006  -0.00016   0.00012  -0.00004   2.75749
   R14        2.75574   0.00007   0.00020  -0.00006   0.00014   2.75588
   R15        2.67900   0.00002   0.00049   0.00023   0.00072   2.67972
   R16        2.07643   0.00001  -0.00038   0.00014  -0.00024   2.07619
   R17        2.05692   0.00000   0.00010  -0.00004   0.00006   2.05698
   R18        2.07762   0.00004   0.00013   0.00005   0.00017   2.07780
   R19        9.27722   0.00003  -0.00316   0.00123  -0.00194   9.27528
   R20        7.41205  -0.00020  -0.00529  -0.00041  -0.00568   7.40637
   R21        2.05773   0.00005   0.00001   0.00002   0.00003   2.05775
   R22        2.07851   0.00009   0.00013   0.00007   0.00021   2.07872
   R23        2.07627   0.00010   0.00003   0.00013   0.00017   2.07644
   R24        5.68484   0.00055   0.01289   0.00617   0.01906   5.70391
   R25        2.07764  -0.00001   0.00005  -0.00001   0.00005   2.07769
   R26        2.07645   0.00002  -0.00007   0.00002  -0.00005   2.07640
   R27        2.05664   0.00004   0.00005   0.00007   0.00012   2.05675
   R28        2.05725   0.00019  -0.00028   0.00036   0.00009   2.05733
   R29        2.07875   0.00010   0.00016   0.00005   0.00021   2.07896
   R30        2.07646   0.00005   0.00021   0.00004   0.00025   2.07672
   R31        3.25245  -0.00004  -0.00075   0.00018  -0.00057   3.25188
    A1        2.02475   0.00002   0.00058  -0.00002   0.00056   2.02531
    A2        2.07080  -0.00003   0.00029   0.00006   0.00035   2.07114
    A3        2.17988   0.00002  -0.00075   0.00000  -0.00075   2.17913
    A4        2.18427  -0.00001  -0.00014  -0.00002  -0.00016   2.18411
    A5        2.09097  -0.00001   0.00048  -0.00006   0.00042   2.09139
    A6        2.00749   0.00001  -0.00035   0.00009  -0.00026   2.00724
    A7        2.18310   0.00000   0.00029  -0.00001   0.00028   2.18338
    A8        2.00779   0.00002  -0.00051   0.00006  -0.00045   2.00734
    A9        2.09190  -0.00002   0.00021  -0.00003   0.00018   2.09208
   A10        2.02624  -0.00004   0.00053  -0.00008   0.00045   2.02669
   A11        2.06942   0.00005  -0.00062   0.00008  -0.00054   2.06888
   A12        2.18057  -0.00001  -0.00011   0.00002  -0.00009   2.18048
   A13        1.94156   0.00004   0.00024   0.00006   0.00030   1.94186
   A14        2.18140   0.00001  -0.00005  -0.00002  -0.00007   2.18133
   A15        2.15568  -0.00005  -0.00029  -0.00003  -0.00033   2.15535
   A16        1.94254  -0.00004  -0.00001  -0.00013  -0.00014   1.94240
   A17        2.18152  -0.00008  -0.00057   0.00002  -0.00055   2.18096
   A18        2.15396   0.00013   0.00010   0.00008   0.00017   2.15414
   A19        1.93054  -0.00010   0.00034  -0.00003   0.00030   1.93084
   A20        1.93766   0.00004   0.00009  -0.00007   0.00002   1.93768
   A21        1.94162   0.00001   0.00019   0.00015   0.00035   1.94196
   A22        1.88943   0.00002  -0.00018  -0.00005  -0.00023   1.88920
   A23        1.87107   0.00004  -0.00007  -0.00003  -0.00010   1.87097
   A24        1.89130  -0.00002  -0.00040   0.00003  -0.00037   1.89093
   A25        1.35445   0.00009  -0.00169  -0.00004  -0.00174   1.35271
   A26        1.40431   0.00010  -0.00246  -0.00003  -0.00251   1.40180
   A27        1.92406   0.00000   0.00002   0.00008   0.00010   1.92416
   A28        1.95141   0.00000   0.00004  -0.00003   0.00001   1.95143
   A29        1.92539   0.00002  -0.00014  -0.00005  -0.00019   1.92520
   A30        1.89843   0.00002   0.00018   0.00014   0.00033   1.89876
   A31        1.88902  -0.00001  -0.00003  -0.00007  -0.00009   1.88893
   A32        1.87373  -0.00003  -0.00007  -0.00009  -0.00016   1.87356
   A33        1.57158  -0.00009  -0.00345  -0.00111  -0.00456   1.56701
   A34        1.94247  -0.00001   0.00027  -0.00005   0.00022   1.94270
   A35        1.92740   0.00005  -0.00025   0.00005  -0.00020   1.92720
   A36        1.93764   0.00002  -0.00007  -0.00002  -0.00009   1.93755
   A37        1.87250  -0.00002   0.00004   0.00004   0.00008   1.87259
   A38        1.89221  -0.00002   0.00012   0.00000   0.00012   1.89233
   A39        1.88948  -0.00003  -0.00012  -0.00002  -0.00013   1.88935
   A40        1.74272  -0.00001   0.00131  -0.00002   0.00129   1.74401
   A41        1.92482   0.00000   0.00042  -0.00009   0.00032   1.92514
   A42        1.95271   0.00002  -0.00005  -0.00010  -0.00014   1.95257
   A43        1.92423  -0.00001   0.00046   0.00002   0.00048   1.92471
   A44        1.68219   0.00003   0.00173   0.00122   0.00294   1.68513
   A45        2.27205  -0.00002  -0.00272  -0.00109  -0.00381   2.26824
   A46        1.89935  -0.00004  -0.00008  -0.00009  -0.00016   1.89918
   A47        1.88808   0.00003  -0.00030   0.00017  -0.00013   1.88795
   A48        1.87276   0.00000  -0.00050   0.00010  -0.00040   1.87237
   A49        1.58432  -0.00002  -0.00130  -0.00116  -0.00246   1.58186
   A50        2.10538  -0.00008   0.00029  -0.00029   0.00000   2.10538
   A51        1.96693   0.00004   0.00012   0.00007   0.00019   1.96711
   A52        2.20341   0.00004  -0.00068   0.00023  -0.00046   2.20295
   A53        2.10403   0.00004   0.00006  -0.00001   0.00005   2.10408
   A54        1.97047  -0.00003   0.00085  -0.00014   0.00071   1.97118
   A55        2.19896  -0.00002  -0.00097   0.00018  -0.00080   2.19816
    D1        3.09744   0.00000  -0.00028   0.00051   0.00023   3.09767
    D2       -0.01029   0.00000   0.00004   0.00030   0.00034  -0.00995
    D3        0.08280  -0.00003  -0.00117   0.00019  -0.00098   0.08183
    D4       -3.02492  -0.00003  -0.00084  -0.00002  -0.00086  -3.02579
    D5        2.62957   0.00000   0.00017  -0.00010   0.00007   2.62964
    D6       -0.38885   0.00003   0.00244  -0.00011   0.00233  -0.38652
    D7       -0.37284  -0.00004  -0.00091  -0.00044  -0.00136  -0.37419
    D8        2.89193  -0.00001   0.00135  -0.00046   0.00089   2.89283
    D9        0.10767   0.00000  -0.00117  -0.00014  -0.00131   0.10636
   D10       -3.06427   0.00001  -0.00127   0.00031  -0.00096  -3.06524
   D11       -3.06635   0.00001  -0.00147   0.00006  -0.00141  -3.06776
   D12        0.04489   0.00001  -0.00157   0.00051  -0.00106   0.04383
   D13        3.10140   0.00001   0.00006   0.00011   0.00017   3.10157
   D14        0.07992   0.00001   0.00171   0.00000   0.00170   0.08163
   D15       -0.00848   0.00001   0.00017  -0.00036  -0.00018  -0.00866
   D16       -3.02996   0.00000   0.00182  -0.00047   0.00135  -3.02861
   D17        2.61382   0.00000  -0.00091   0.00032  -0.00059   2.61323
   D18       -0.38702   0.00001  -0.00034   0.00013  -0.00021  -0.38723
   D19       -0.39612   0.00000   0.00085   0.00021   0.00105  -0.39507
   D20        2.88622   0.00001   0.00142   0.00001   0.00143   2.88765
   D21        1.09232   0.00000   0.00726   0.00027   0.00753   1.09985
   D22       -0.98547   0.00000   0.00719   0.00022   0.00741  -0.97806
   D23       -3.08139  -0.00001   0.00755   0.00022   0.00777  -3.07363
   D24       -1.94966  -0.00002   0.00840   0.00023   0.00863  -1.94104
   D25        2.25573  -0.00002   0.00833   0.00018   0.00851   2.26424
   D26        0.15981  -0.00003   0.00868   0.00019   0.00887   0.16868
   D27        2.95533   0.00002   0.00167   0.00039   0.00206   2.95739
   D28       -2.97451  -0.00005  -0.00065  -0.00117  -0.00182  -2.97632
   D29        1.19202  -0.00001  -0.00081  -0.00093  -0.00173   1.19029
   D30       -0.89061  -0.00002  -0.00046  -0.00100  -0.00146  -0.89207
   D31       -0.28414   0.00005   0.00057   0.00042   0.00100  -0.28314
   D32        0.06921  -0.00003  -0.00175  -0.00113  -0.00288   0.06633
   D33       -2.04745   0.00001  -0.00191  -0.00089  -0.00280  -2.05025
   D34        2.15311   0.00001  -0.00156  -0.00096  -0.00253   2.15058
   D35        0.15871   0.00004  -0.00223  -0.00022  -0.00245   0.15626
   D36       -3.12390   0.00000  -0.00475  -0.00022  -0.00497  -3.12887
   D37       -2.87149   0.00001  -0.00099  -0.00026  -0.00126  -2.87274
   D38        0.12909  -0.00003  -0.00351  -0.00027  -0.00378   0.12531
   D39       -0.96304  -0.00003   0.00347  -0.00012   0.00335  -0.95970
   D40       -3.06100  -0.00002   0.00341   0.00001   0.00342  -3.05757
   D41        1.11444  -0.00003   0.00373  -0.00008   0.00365   1.11809
   D42        2.28479  -0.00005   0.00839   0.00013   0.00851   2.29330
   D43        0.18684  -0.00004   0.00833   0.00026   0.00859   0.19542
   D44       -1.92091  -0.00005   0.00865   0.00017   0.00881  -1.91210
   D45       -2.96828  -0.00002  -0.00358  -0.00075  -0.00433  -2.97261
   D46        1.20081  -0.00004  -0.00385  -0.00097  -0.00482   1.19599
   D47       -0.88296  -0.00002  -0.00369  -0.00081  -0.00450  -0.88747
   D48        0.06905  -0.00001  -0.00845  -0.00100  -0.00945   0.05960
   D49       -2.04505  -0.00004  -0.00872  -0.00122  -0.00994  -2.05499
   D50        2.15437  -0.00001  -0.00856  -0.00106  -0.00962   2.14474
   D51        0.14083   0.00001  -0.00007   0.00000  -0.00006   0.14077
   D52        3.12201   0.00000  -0.00055   0.00020  -0.00035   3.12166
   D53       -2.88213   0.00000   0.00544   0.00029   0.00573  -2.87639
   D54        0.09906  -0.00001   0.00495   0.00049   0.00545   0.10450
   D55       -0.18756  -0.00002  -0.00261  -0.00001  -0.00262  -0.19018
   D56       -0.28138  -0.00001  -0.00242   0.00037  -0.00203  -0.28342
   D57        1.93900  -0.00001  -0.00240  -0.00014  -0.00255   1.93645
   D58        1.84519   0.00000  -0.00221   0.00024  -0.00197   1.84322
   D59       -2.30727   0.00000  -0.00300  -0.00015  -0.00316  -2.31042
   D60       -2.40108   0.00001  -0.00281   0.00022  -0.00258  -2.40366
   D61        0.04502  -0.00005   0.00622  -0.00031   0.00592   0.05093
   D62        2.02739  -0.00002   0.00684  -0.00012   0.00673   2.03412
   D63       -2.17733   0.00000   0.00628   0.00062   0.00690  -2.17043
   D64        1.75110  -0.00005  -0.00169   0.00019  -0.00150   1.74960
   D65       -0.37778  -0.00007  -0.00186   0.00001  -0.00185  -0.37964
   D66       -2.41810  -0.00005  -0.00189   0.00006  -0.00183  -2.41993
   D67       -1.19405  -0.00002   0.00450  -0.00001   0.00448  -1.18957
   D68        1.73197   0.00003   0.00068   0.00056   0.00124   1.73321
   D69       -0.07136   0.00002  -0.00151   0.00007  -0.00144  -0.07280
   D70       -0.39934   0.00005   0.00024   0.00081   0.00104  -0.39830
   D71       -2.43851   0.00003   0.00090   0.00060   0.00149  -2.43702
   D72        0.52856  -0.00003  -0.00156  -0.00007  -0.00163   0.52692
   D73       -2.46316  -0.00002  -0.00106  -0.00026  -0.00132  -2.46448
   D74       -2.48157   0.00001   0.00077  -0.00004   0.00073  -2.48084
   D75        0.80990   0.00002   0.00127  -0.00023   0.00104   0.81094
         Item               Value     Threshold  Converged?
 Maximum Force            0.000551     0.000450     NO 
 RMS     Force            0.000064     0.000300     YES
 Maximum Displacement     0.023220     0.001800     NO 
 RMS     Displacement     0.004400     0.001200     NO 
 Predicted change in Energy=-3.884563D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.025810   -0.482728    0.434654
      2          6           0        0.044064   -0.029140    1.710441
      3          6           0        1.232383    0.005913    2.581291
      4          6           0        2.492561   -0.300251    2.191600
      5          1           0       -0.946461   -0.480335   -0.060781
      6          1           0       -0.879303    0.318571    2.176009
      7          1           0        1.044898    0.334851    3.604487
      8          1           0        3.270191   -0.187408    2.948508
      9          7           0        1.257432   -2.123052   -1.157417
     10          7           0        4.005552   -0.326442    0.081887
     11          6           0        5.190582    0.120260    0.806755
     12          1           0        6.069952   -0.468228    0.511007
     13          1           0        5.054474    0.012997    1.881380
     14          6           0        4.222338   -0.291856   -1.359843
     15          1           0        3.284258   -0.461443   -1.886136
     16          1           0        4.951337   -1.050103   -1.681787
     17          6           0        0.039162   -2.516755   -1.857404
     18          1           0       -0.274303   -3.531722   -1.573836
     19          1           0        0.204377   -2.517493   -2.943697
     20          1           0        5.416862    1.174215    0.590135
     21          1           0        4.614148    0.688900   -1.663116
     22          1           0       -0.776560   -1.830701   -1.637142
     23          6           0        2.376758   -2.983905   -1.519453
     24          1           0        3.229214   -2.787752   -0.871304
     25          1           0        2.685054   -2.837281   -2.565283
     26          1           0        2.096560   -4.040551   -1.406832
     27          5           0        1.332147   -1.122206   -0.156029
     28          5           0        2.752278   -0.620801    0.676462
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354145   0.000000
     3  C    2.510506   1.473673   0.000000
     4  C    3.033977   2.510011   1.354121   0.000000
     5  H    1.091225   2.078928   3.458951   4.114914   0.000000
     6  H    2.119818   1.090991   2.172838   3.428213   2.376129
     7  H    3.428530   2.172917   1.091000   2.120220   4.250203
     8  H    4.114934   3.459155   2.079635   1.091032   5.188620
     9  N    2.596584   3.752511   4.302448   4.008000   2.959439
    10  N    3.998402   4.293480   3.748059   2.596290   4.956458
    11  C    5.213149   5.227392   4.339285   3.061690   6.227088
    12  H    6.044642   6.159771   5.283272   3.956051   7.039684
    13  H    5.256066   5.013503   3.885654   2.599569   6.326657
    14  C    4.568096   5.191690   4.955909   3.950310   5.332876
    15  H    4.000501   4.860155   4.938270   4.157006   4.607740
    16  H    5.390924   6.052348   5.754965   4.648762   6.142990
    17  C    3.064470   4.349456   5.243057   5.227475   2.888999
    18  H    3.663396   4.812059   5.661276   5.681237   3.471613
    19  H    3.947836   5.280019   6.160346   6.043444   3.712903
    20  H    5.642081   5.618729   4.779068   3.645583   6.607050
    21  H    5.179401   5.725569   5.469716   4.509810   5.903809
    22  H    2.598686   3.889133   5.020377   5.262005   2.082611
    23  C    3.949858   4.960274   5.202375   4.581193   4.409010
    24  H    4.156978   4.941714   4.869529   4.013939   4.839152
    25  H    4.649207   5.756935   6.056503   5.394581   5.001563
    26  H    4.509677   5.479192   5.746807   5.205322   4.873086
    27  B    1.569827   2.517472   2.962352   2.744728   2.369204
    28  B    2.740651   2.958649   2.516192   1.570302   3.774113
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.396531   0.000000
     8  H    4.251008   2.378022   0.000000
     9  N    4.651762   5.363039   4.965535   0.000000
    10  N    5.353802   4.648817   2.962702   3.509394   0.000000
    11  C    6.225567   5.006002   2.893038   4.935594   1.459203
    12  H    7.189119   5.955311   3.722759   5.355599   2.113290
    13  H    5.948940   4.376001   2.088682   5.311735   2.110364
    14  C    6.237116   5.927348   4.413545   3.490691   1.458347
    15  H    5.868959   5.982955   4.842424   2.720294   2.100381
    16  H    7.124059   6.717370   5.001013   3.882154   2.128084
    17  C    5.015084   6.243029   6.241971   1.459166   4.928547
    18  H    5.408523   6.595886   6.648268   2.122255   5.597535
    19  H    5.952228   7.191735   7.038934   2.110759   5.329521
    20  H    6.548955   5.376329   3.467584   5.588092   2.121811
    21  H    6.712229   6.372796   4.882746   4.407986   2.108635
    22  H    4.378361   5.956677   6.332834   2.110149   5.299665
    23  C    5.929985   6.248420   5.346148   1.457747   3.504194
    24  H    5.984587   5.878316   4.621086   2.100384   2.751240
    25  H    6.718920   7.128716   6.145413   2.128453   3.880146
    26  H    6.379220   6.735239   5.932378   2.107877   4.433412
    27  B    3.522038   4.043143   3.777302   1.417764   2.799453
    28  B    4.039733   3.521611   2.370286   2.802577   1.418049
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098671   0.000000
    13  H    1.088508   1.772201   0.000000
    14  C    2.408626   2.635311   3.360196   0.000000
    15  H    3.350240   3.675110   4.189622   1.088916   0.000000
    16  H    2.760404   2.529472   3.719810   1.100012   1.779727
    17  C    6.370928   6.795313   6.747705   4.764106   3.841326
    18  H    6.990647   7.347186   7.273199   5.546378   4.710361
    19  H    6.773911   7.109110   7.294395   4.858607   3.851161
    20  H    1.099522   1.769297   1.773997   2.716370   3.654490
    21  H    2.599209   2.860966   3.635132   1.098804   1.772465
    22  H    6.736889   7.303808   7.055507   5.237740   4.292681
    23  C    4.792149   4.908267   5.264718   3.267839   2.705703
    24  H    3.888365   3.919282   4.330478   2.730286   2.538627
    25  H    5.137641   5.151069   5.788873   3.208663   2.542615
    26  H    5.637844   5.676922   5.999404   4.309739   3.801364
    27  B    4.166317   4.829019   4.392658   3.239113   2.690839
    28  B    2.551759   3.325299   2.674628   2.532947   2.622081
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.129462   0.000000
    18  H    5.785966   1.099468   0.000000
    19  H    5.126332   1.098785   1.770399   0.000000
    20  H    3.213400   6.966590   7.695322   7.299772   0.000000
    21  H    1.771490   5.589675   6.458991   5.600618   2.440701
    22  H    5.781015   1.088388   1.774752   1.772289   7.235244
    23  C    3.224035   2.407654   2.707616   2.639175   5.566198
    24  H    2.577210   3.349966   3.649887   3.676614   4.755922
    25  H    3.018378   2.757640   3.197344   2.529668   5.788915
    26  H    4.143444   2.599588   2.430594   2.874372   6.496620
    27  B    3.928317   2.551716   3.224380   3.315084   4.745019
    28  B    3.252922   4.168468   4.764189   4.816097   3.213961
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.950529   0.000000
    23  C    4.303028   3.359635   0.000000
    24  H    3.825195   4.189115   1.088694   0.000000
    25  H    4.119376   3.722556   1.100138   1.779923   0.000000
    26  H    5.363919   3.631983   1.098952   1.771779   1.770930
    27  B    4.040166   2.672510   2.532994   2.623838   3.252129
    28  B    3.264276   4.389684   3.247664   2.705314   3.927622
                   26         27         28
    26  H    0.000000
    27  B    3.265819   0.000000
    28  B    4.057680   1.720820   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.355292    1.629149   -0.618848
      2          6           0       -0.613395    2.724254   -0.328950
      3          6           0        0.705842    2.705587    0.327540
      4          6           0        1.411120    1.588906    0.626287
      5          1           0       -2.331426    1.817201   -1.068927
      6          1           0       -1.001108    3.718247   -0.556806
      7          1           0        1.124623    3.688273    0.549417
      8          1           0        2.391472    1.746558    1.078403
      9          7           0       -1.761722   -0.814859    0.158256
     10          7           0        1.733489   -0.866711   -0.152650
     11          6           0        3.173160   -0.855723    0.085041
     12          1           0        3.488697   -1.777529    0.592768
     13          1           0        3.459870   -0.009209    0.706381
     14          6           0        1.327369   -2.058402   -0.888663
     15          1           0        0.289180   -1.970298   -1.205108
     16          1           0        1.437002   -2.970012   -0.282879
     17          6           0       -3.193991   -0.770514   -0.117071
     18          1           0       -3.778101   -0.716227    0.812821
     19          1           0       -3.510421   -1.678406   -0.648984
     20          1           0        3.732872   -0.796905   -0.859528
     21          1           0        1.950435   -2.183780   -1.785011
     22          1           0       -3.446594    0.090754   -0.732699
     23          6           0       -1.403890   -2.014618    0.904957
     24          1           0       -0.371767   -1.953562    1.245911
     25          1           0       -1.524303   -2.925301    0.299597
     26          1           0       -2.050513   -2.121206    1.787121
     27          5           0       -0.844429    0.224654   -0.138463
     28          5           0        0.850863    0.199457    0.155768
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0125181      0.8456414      0.5054010
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       661.0837651072 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989137.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750079466     A.U. after    9 cycles
             Convg  =    0.5084D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000222170   -0.000091898   -0.000119225
      2        6           0.000196405    0.000017978    0.000144469
      3        6          -0.000140458   -0.000034380   -0.000017057
      4        6          -0.000099745   -0.000032458   -0.000217632
      5        1           0.000012181    0.000036518    0.000053309
      6        1          -0.000021582    0.000030085   -0.000037334
      7        1           0.000048022   -0.000007775    0.000018091
      8        1           0.000003268    0.000021826    0.000058031
      9        7          -0.000192443   -0.000005976    0.000208580
     10        7          -0.000258126    0.000050581   -0.000034216
     11        6           0.000112988    0.000177688    0.000199523
     12        1          -0.000222569   -0.000305246   -0.000100100
     13        1          -0.000018722    0.000028788    0.000003912
     14        6          -0.000035264   -0.000061081    0.000057806
     15        1          -0.000007858    0.000025428   -0.000043576
     16        1           0.000489019    0.000330853    0.000165570
     17        6           0.000046540    0.000067223   -0.000076218
     18        1           0.000020147    0.000011977   -0.000025832
     19        1          -0.000041090    0.000013268   -0.000023984
     20        1           0.000016229   -0.000003799   -0.000049757
     21        1           0.000042604    0.000047683   -0.000028156
     22        1          -0.000044380   -0.000031784    0.000024422
     23        6           0.000038624   -0.000326398   -0.000129237
     24        1           0.000260188    0.000204235    0.000135858
     25        1          -0.000433784   -0.000279994   -0.000177038
     26        1          -0.000022313    0.000012287    0.000015203
     27        5           0.000176957    0.000079498    0.000054114
     28        5           0.000297332    0.000024874   -0.000059526
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000489019 RMS     0.000142796

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000562830 RMS     0.000068175
 Search for a local minimum.
 Step number  37 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
                                                     34   35   36   37
 DE= -8.28D-06 DEPred=-3.88D-06 R= 2.13D+00
 SS=  1.41D+00  RLast= 4.30D-02 DXNew= 5.0454D+00 1.2889D-01
 Trust test= 2.13D+00 RLast= 4.30D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00114   0.00145   0.00261   0.00321   0.00672
     Eigenvalues ---    0.00951   0.01038   0.01214   0.01382   0.01615
     Eigenvalues ---    0.01892   0.01927   0.01989   0.02061   0.02249
     Eigenvalues ---    0.02494   0.03127   0.03543   0.04336   0.05259
     Eigenvalues ---    0.05874   0.06457   0.06874   0.06968   0.07277
     Eigenvalues ---    0.07372   0.07850   0.08787   0.09108   0.09655
     Eigenvalues ---    0.10127   0.11585   0.11773   0.12071   0.13615
     Eigenvalues ---    0.14056   0.15764   0.15925   0.16014   0.16054
     Eigenvalues ---    0.16076   0.16269   0.16771   0.17975   0.18946
     Eigenvalues ---    0.19168   0.20561   0.22168   0.22581   0.24369
     Eigenvalues ---    0.24937   0.25444   0.28172   0.29053   0.30499
     Eigenvalues ---    0.31384   0.31772   0.31887   0.31931   0.32381
     Eigenvalues ---    0.33319   0.35009   0.35029   0.35493   0.35551
     Eigenvalues ---    0.35738   0.36373   0.37057   0.37220   0.37271
     Eigenvalues ---    0.37678   0.38735   0.39857   0.40348   0.42337
     Eigenvalues ---    0.47363   0.52230   0.58330
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-2.21966199D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.80403   -2.03880   -0.38886    0.79315   -0.16952
 Iteration  1 RMS(Cart)=  0.00546410 RMS(Int)=  0.00002000
 Iteration  2 RMS(Cart)=  0.00002228 RMS(Int)=  0.00000666
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000666
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55896   0.00006  -0.00033   0.00019  -0.00014   2.55882
    R2        2.06212  -0.00004   0.00007  -0.00001   0.00006   2.06218
    R3        2.96654   0.00011  -0.00007   0.00025   0.00017   2.96671
    R4        2.78484  -0.00014   0.00065  -0.00015   0.00051   2.78534
    R5        2.06167   0.00001  -0.00006   0.00001  -0.00005   2.06163
    R6        2.55892  -0.00002   0.00006  -0.00009  -0.00004   2.55888
    R7        2.06169   0.00001   0.00007  -0.00003   0.00004   2.06174
    R8        2.06175   0.00005  -0.00001  -0.00004  -0.00005   2.06171
    R9        2.96744  -0.00009  -0.00038   0.00005  -0.00034   2.96710
   R10        2.75742   0.00005  -0.00014   0.00001  -0.00013   2.75729
   R11        2.75474   0.00020  -0.00052   0.00001  -0.00051   2.75424
   R12        2.67919   0.00003   0.00102  -0.00033   0.00069   2.67987
   R13        2.75749   0.00007   0.00019  -0.00010   0.00009   2.75758
   R14        2.75588   0.00000   0.00003  -0.00004  -0.00001   2.75587
   R15        2.67972  -0.00017   0.00100  -0.00012   0.00088   2.68061
   R16        2.07619   0.00007  -0.00035   0.00003  -0.00032   2.07587
   R17        2.05698   0.00000   0.00002   0.00003   0.00005   2.05703
   R18        2.07780   0.00001   0.00022  -0.00004   0.00018   2.07798
   R19        9.27528   0.00002  -0.00171   0.00189   0.00015   9.27543
   R20        7.40637  -0.00018  -0.00809   0.00089  -0.00717   7.39920
   R21        2.05775   0.00002   0.00010  -0.00005   0.00004   2.05780
   R22        2.07872   0.00003   0.00035  -0.00008   0.00027   2.07899
   R23        2.07644   0.00007   0.00028  -0.00003   0.00025   2.07669
   R24        5.70391   0.00056   0.02715   0.01003   0.03719   5.74110
   R25        2.07769  -0.00002   0.00003   0.00001   0.00004   2.07773
   R26        2.07640   0.00002   0.00001  -0.00005  -0.00004   2.07636
   R27        2.05675   0.00002   0.00018  -0.00007   0.00011   2.05686
   R28        2.05733   0.00016   0.00032  -0.00015   0.00019   2.05753
   R29        2.07896   0.00004   0.00028  -0.00010   0.00018   2.07914
   R30        2.07672  -0.00001   0.00028  -0.00005   0.00023   2.07695
   R31        3.25188   0.00001  -0.00070   0.00013  -0.00057   3.25130
    A1        2.02531  -0.00002   0.00072  -0.00008   0.00064   2.02595
    A2        2.07114  -0.00008   0.00036  -0.00001   0.00035   2.07150
    A3        2.17913   0.00010  -0.00085   0.00006  -0.00078   2.17835
    A4        2.18411   0.00001  -0.00035  -0.00005  -0.00039   2.18372
    A5        2.09139  -0.00004   0.00057  -0.00001   0.00056   2.09195
    A6        2.00724   0.00003  -0.00023   0.00006  -0.00017   2.00706
    A7        2.18338  -0.00001   0.00032  -0.00004   0.00028   2.18366
    A8        2.00734   0.00006  -0.00044   0.00010  -0.00035   2.00699
    A9        2.09208  -0.00005   0.00013  -0.00007   0.00007   2.09214
   A10        2.02669  -0.00010   0.00031  -0.00011   0.00020   2.02689
   A11        2.06888   0.00011  -0.00032   0.00012  -0.00021   2.06867
   A12        2.18048  -0.00002  -0.00017  -0.00002  -0.00019   2.18029
   A13        1.94186   0.00001   0.00046  -0.00020   0.00026   1.94212
   A14        2.18133   0.00002   0.00014   0.00004   0.00018   2.18151
   A15        2.15535  -0.00004  -0.00061   0.00018  -0.00044   2.15492
   A16        1.94240  -0.00004  -0.00017   0.00003  -0.00014   1.94227
   A17        2.18096  -0.00003  -0.00114   0.00003  -0.00112   2.17984
   A18        2.15414   0.00007   0.00064  -0.00008   0.00055   2.15469
   A19        1.93084  -0.00014   0.00039   0.00022   0.00061   1.93145
   A20        1.93768   0.00005   0.00002   0.00002   0.00003   1.93771
   A21        1.94196   0.00001   0.00023  -0.00010   0.00013   1.94209
   A22        1.88920   0.00003  -0.00013  -0.00014  -0.00026   1.88894
   A23        1.87097   0.00005  -0.00008  -0.00003  -0.00011   1.87086
   A24        1.89093  -0.00001  -0.00046   0.00002  -0.00043   1.89049
   A25        1.35271   0.00012  -0.00199  -0.00014  -0.00213   1.35058
   A26        1.40180   0.00012  -0.00275  -0.00003  -0.00278   1.39902
   A27        1.92416   0.00001   0.00018   0.00008   0.00026   1.92442
   A28        1.95143  -0.00001   0.00030  -0.00017   0.00016   1.95158
   A29        1.92520   0.00003  -0.00023   0.00005  -0.00019   1.92501
   A30        1.89876   0.00001   0.00032   0.00021   0.00052   1.89927
   A31        1.88893  -0.00002  -0.00020  -0.00004  -0.00024   1.88869
   A32        1.87356  -0.00002  -0.00039  -0.00013  -0.00052   1.87304
   A33        1.56701  -0.00006  -0.00656  -0.00197  -0.00853   1.55849
   A34        1.94270  -0.00002   0.00014   0.00005   0.00019   1.94289
   A35        1.92720   0.00006   0.00001  -0.00015  -0.00014   1.92706
   A36        1.93755   0.00003   0.00001   0.00007   0.00008   1.93763
   A37        1.87259  -0.00002   0.00006  -0.00003   0.00003   1.87262
   A38        1.89233  -0.00002  -0.00003   0.00001  -0.00002   1.89231
   A39        1.88935  -0.00003  -0.00021   0.00005  -0.00015   1.88919
   A40        1.74401  -0.00003   0.00169  -0.00023   0.00146   1.74547
   A41        1.92514  -0.00005   0.00012  -0.00006   0.00006   1.92520
   A42        1.95257   0.00002  -0.00020  -0.00008  -0.00029   1.95228
   A43        1.92471  -0.00001   0.00075   0.00001   0.00075   1.92546
   A44        1.68513   0.00003   0.00457   0.00138   0.00595   1.69108
   A45        2.26824  -0.00001  -0.00603  -0.00094  -0.00698   2.26126
   A46        1.89918  -0.00002  -0.00055   0.00001  -0.00054   1.89864
   A47        1.88795   0.00004   0.00008   0.00012   0.00021   1.88816
   A48        1.87237   0.00002  -0.00022   0.00002  -0.00019   1.87217
   A49        1.58186  -0.00003  -0.00322  -0.00090  -0.00413   1.57773
   A50        2.10538  -0.00008  -0.00041   0.00003  -0.00038   2.10500
   A51        1.96711   0.00007   0.00047  -0.00019   0.00028   1.96739
   A52        2.20295   0.00002  -0.00043   0.00009  -0.00035   2.20259
   A53        2.10408   0.00001   0.00020  -0.00022  -0.00001   2.10406
   A54        1.97118  -0.00011   0.00052  -0.00017   0.00035   1.97153
   A55        2.19816   0.00010  -0.00076   0.00047  -0.00029   2.19786
    D1        3.09767  -0.00001   0.00063  -0.00035   0.00028   3.09795
    D2       -0.00995  -0.00001   0.00087  -0.00044   0.00043  -0.00952
    D3        0.08183  -0.00002  -0.00126  -0.00017  -0.00143   0.08039
    D4       -3.02579  -0.00002  -0.00102  -0.00026  -0.00128  -3.02707
    D5        2.62964  -0.00001  -0.00031  -0.00102  -0.00133   2.62831
    D6       -0.38652  -0.00001   0.00274  -0.00043   0.00231  -0.38421
    D7       -0.37419  -0.00001  -0.00251  -0.00081  -0.00332  -0.37751
    D8        2.89283  -0.00002   0.00054  -0.00022   0.00032   2.89315
    D9        0.10636   0.00002  -0.00132   0.00054  -0.00078   0.10558
   D10       -3.06524   0.00002  -0.00077  -0.00014  -0.00091  -3.06614
   D11       -3.06776   0.00002  -0.00154   0.00063  -0.00091  -3.06867
   D12        0.04383   0.00001  -0.00099  -0.00005  -0.00104   0.04279
   D13        3.10157   0.00001   0.00018  -0.00028  -0.00010   3.10147
   D14        0.08163   0.00000   0.00175  -0.00013   0.00162   0.08325
   D15       -0.00866   0.00001  -0.00038   0.00042   0.00004  -0.00863
   D16       -3.02861   0.00000   0.00119   0.00057   0.00176  -3.02685
   D17        2.61323   0.00003  -0.00029   0.00011  -0.00018   2.61305
   D18       -0.38723   0.00000   0.00000  -0.00048  -0.00048  -0.38772
   D19       -0.39507   0.00002   0.00140   0.00028   0.00168  -0.39339
   D20        2.88765   0.00000   0.00169  -0.00031   0.00138   2.88903
   D21        1.09985  -0.00002   0.00661   0.00003   0.00664   1.10649
   D22       -0.97806  -0.00001   0.00643   0.00014   0.00657  -0.97149
   D23       -3.07363  -0.00004   0.00668   0.00013   0.00681  -3.06682
   D24       -1.94104  -0.00004   0.00672  -0.00017   0.00655  -1.93449
   D25        2.26424  -0.00003   0.00654  -0.00006   0.00648   2.27073
   D26        0.16868  -0.00006   0.00679  -0.00007   0.00672   0.17540
   D27        2.95739   0.00003   0.00276   0.00083   0.00360   2.96099
   D28       -2.97632  -0.00004  -0.00375  -0.00066  -0.00442  -2.98074
   D29        1.19029   0.00001  -0.00300  -0.00058  -0.00357   1.18671
   D30       -0.89207  -0.00002  -0.00309  -0.00055  -0.00364  -0.89572
   D31       -0.28314   0.00005   0.00271   0.00102   0.00373  -0.27941
   D32        0.06633  -0.00001  -0.00381  -0.00047  -0.00429   0.06204
   D33       -2.05025   0.00003  -0.00306  -0.00039  -0.00344  -2.05369
   D34        2.15058   0.00000  -0.00315  -0.00036  -0.00352   2.14706
   D35        0.15626   0.00005  -0.00202   0.00003  -0.00200   0.15426
   D36       -3.12887   0.00006  -0.00545  -0.00067  -0.00612  -3.13499
   D37       -2.87274   0.00003  -0.00197  -0.00017  -0.00214  -2.87489
   D38        0.12531   0.00004  -0.00539  -0.00087  -0.00626   0.11905
   D39       -0.95970  -0.00002   0.00142  -0.00098   0.00044  -0.95926
   D40       -3.05757  -0.00001   0.00131  -0.00097   0.00034  -3.05723
   D41        1.11809  -0.00004   0.00172  -0.00094   0.00078   1.11887
   D42        2.29330  -0.00007   0.00789  -0.00079   0.00709   2.30039
   D43        0.19542  -0.00005   0.00778  -0.00078   0.00699   0.20242
   D44       -1.91210  -0.00008   0.00819  -0.00075   0.00743  -1.90467
   D45       -2.97261  -0.00002  -0.00561  -0.00193  -0.00752  -2.98014
   D46        1.19599  -0.00003  -0.00634  -0.00213  -0.00846   1.18752
   D47       -0.88747  -0.00001  -0.00589  -0.00190  -0.00778  -0.89524
   D48        0.05960   0.00002  -0.01208  -0.00210  -0.01419   0.04541
   D49       -2.05499   0.00001  -0.01281  -0.00231  -0.01513  -2.07012
   D50        2.14474   0.00002  -0.01236  -0.00208  -0.01444   2.13030
   D51        0.14077   0.00001  -0.00026  -0.00035  -0.00061   0.14016
   D52        3.12166   0.00002  -0.00047   0.00026  -0.00020   3.12146
   D53       -2.87639  -0.00003   0.00702  -0.00014   0.00689  -2.86951
   D54        0.10450  -0.00002   0.00682   0.00047   0.00729   0.11180
   D55       -0.19018  -0.00002  -0.00241  -0.00014  -0.00256  -0.19274
   D56       -0.28342  -0.00001  -0.00112   0.00029  -0.00083  -0.28425
   D57        1.93645  -0.00003  -0.00223  -0.00007  -0.00231   1.93414
   D58        1.84322  -0.00002  -0.00094   0.00036  -0.00058   1.84264
   D59       -2.31042   0.00001  -0.00287  -0.00013  -0.00301  -2.31343
   D60       -2.40366   0.00002  -0.00158   0.00030  -0.00128  -2.40494
   D61        0.05093  -0.00006   0.00412  -0.00089   0.00323   0.05416
   D62        2.03412  -0.00003   0.00535  -0.00069   0.00468   2.03881
   D63       -2.17043   0.00001   0.00612   0.00018   0.00628  -2.16415
   D64        1.74960  -0.00005  -0.00199  -0.00002  -0.00200   1.74760
   D65       -0.37964  -0.00006  -0.00263  -0.00016  -0.00278  -0.38242
   D66       -2.41993  -0.00003  -0.00235  -0.00014  -0.00249  -2.42241
   D67       -1.18957  -0.00005   0.00528   0.00042   0.00568  -1.18389
   D68        1.73321  -0.00001   0.00215   0.00002   0.00216   1.73537
   D69       -0.07280   0.00001  -0.00167  -0.00031  -0.00201  -0.07480
   D70       -0.39830   0.00005   0.00251   0.00014   0.00265  -0.39565
   D71       -2.43702   0.00000   0.00281  -0.00001   0.00279  -2.43423
   D72        0.52692   0.00000  -0.00206   0.00069  -0.00136   0.52556
   D73       -2.46448  -0.00001  -0.00185   0.00014  -0.00172  -2.46620
   D74       -2.48084   0.00001   0.00119   0.00133   0.00252  -2.47832
   D75        0.81094  -0.00001   0.00139   0.00077   0.00217   0.81311
         Item               Value     Threshold  Converged?
 Maximum Force            0.000563     0.000450     NO 
 RMS     Force            0.000068     0.000300     YES
 Maximum Displacement     0.025124     0.001800     NO 
 RMS     Displacement     0.005466     0.001200     NO 
 Predicted change in Energy=-4.867079D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.025835   -0.481054    0.432837
      2          6           0        0.043990   -0.026660    1.708261
      3          6           0        1.232446    0.007325    2.579419
      4          6           0        2.492243   -0.301493    2.190659
      5          1           0       -0.945867   -0.477832   -0.063775
      6          1           0       -0.878892    0.322457    2.173682
      7          1           0        1.045036    0.338010    3.602091
      8          1           0        3.269888   -0.189011    2.947571
      9          7           0        1.256521   -2.123618   -1.157828
     10          7           0        4.006746   -0.330097    0.081777
     11          6           0        5.191267    0.114629    0.808780
     12          1           0        6.071864   -0.470040    0.509748
     13          1           0        5.055791    0.000980    1.882855
     14          6           0        4.223270   -0.287233   -1.359766
     15          1           0        3.286909   -0.463023   -1.887130
     16          1           0        4.959934   -1.036808   -1.685044
     17          6           0        0.037354   -2.520591   -1.854252
     18          1           0       -0.277461   -3.533121   -1.563480
     19          1           0        0.202024   -2.529087   -2.940572
     20          1           0        5.415412    1.170428    0.598527
     21          1           0        4.605947    0.698632   -1.658585
     22          1           0       -0.777367   -1.831828   -1.638504
     23          6           0        2.376580   -2.982591   -1.520978
     24          1           0        3.231661   -2.780588   -0.877928
     25          1           0        2.679693   -2.839344   -2.568886
     26          1           0        2.100728   -4.039895   -1.402768
     27          5           0        1.332095   -1.120851   -0.157912
     28          5           0        2.752120   -0.622145    0.675755
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.354071   0.000000
     3  C    2.510426   1.473941   0.000000
     4  C    3.034032   2.510416   1.354102   0.000000
     5  H    1.091256   2.079299   3.459321   4.115115   0.000000
     6  H    2.120070   1.090967   2.172942   3.428433   2.377217
     7  H    3.428382   2.172941   1.091023   2.120262   4.250632
     8  H    4.114979   3.459576   2.079724   1.091008   5.188855
     9  N    2.596695   3.752590   4.302152   4.007433   2.959067
    10  N    3.999210   4.294294   3.748174   2.596521   4.956954
    11  C    5.213239   5.227188   4.338080   3.060634   6.227101
    12  H    6.046528   6.161842   5.285015   3.958226   7.041133
    13  H    5.256935   5.014917   3.886284   2.599617   6.327601
    14  C    4.568310   5.191057   4.954692   3.949959   5.332533
    15  H    4.002146   4.861457   4.938836   4.157637   4.608821
    16  H    5.398112   6.058170   5.759342   4.653091   6.149753
    17  C    3.064413   4.348705   5.241760   5.226106   2.888840
    18  H    3.659561   4.806546   5.654926   5.675231   3.468526
    19  H    3.950364   5.281928   6.161612   6.044569   3.715005
    20  H    5.639360   5.613974   4.772206   3.639554   6.604641
    21  H    5.171377   5.716044   5.460687   4.503851   5.894925
    22  H    2.600035   3.890256   5.021226   5.262582   2.083619
    23  C    3.949821   4.960493   5.202105   4.580165   4.408618
    24  H    4.157317   4.943049   4.870582   4.013587   4.839139
    25  H    4.649176   5.757787   6.058308   5.397138   4.999701
    26  H    4.509987   5.478570   5.743842   5.200159   4.874724
    27  B    1.569918   2.517751   2.962379   2.744645   2.368850
    28  B    2.740720   2.958824   2.515866   1.570124   3.773969
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.396267   0.000000
     8  H    4.251220   2.378258   0.000000
     9  N    4.652121   5.362944   4.964943   0.000000
    10  N    5.354563   4.648731   2.962371   3.509569   0.000000
    11  C    6.225189   5.004370   2.891077   4.935537   1.459248
    12  H    7.190948   5.956889   3.724652   5.357487   2.113636
    13  H    5.950494   4.376701   2.087862   5.309814   2.110447
    14  C    6.236107   5.925549   4.412680   3.494952   1.458344
    15  H    5.870354   5.983242   4.842490   2.722486   2.100578
    16  H    7.129463   6.720888   5.003613   3.895431   2.128300
    17  C    5.014646   6.241691   6.240437   1.459096   4.929761
    18  H    5.403108   6.589217   6.642013   2.122347   5.596487
    19  H    5.954433   7.192868   7.039743   2.110579   5.333485
    20  H    6.543579   5.367914   3.459676   5.588550   2.122015
    21  H    6.701585   6.362771   4.877463   4.408459   2.108599
    22  H    4.379955   5.957616   6.333341   2.110187   5.301160
    23  C    5.930594   6.248618   5.345093   1.457479   3.501711
    24  H    5.986472   5.880268   4.620842   2.100269   2.743482
    25  H    6.719558   7.130823   6.148487   2.128090   3.883735
    26  H    6.379595   6.732693   5.926356   2.108269   4.427118
    27  B    3.522489   4.043303   3.777220   1.418128   2.799374
    28  B    4.039839   3.521289   2.369987   2.802367   1.418516
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098503   0.000000
    13  H    1.088534   1.771916   0.000000
    14  C    2.408548   2.635489   3.360171   0.000000
    15  H    3.350850   3.674378   4.190110   1.088938   0.000000
    16  H    2.756534   2.524822   3.717000   1.100155   1.780192
    17  C    6.371730   6.797689   6.746036   4.770146   3.846332
    18  H    6.988612   7.348107   7.267095   5.552826   4.715399
    19  H    6.777863   7.113326   7.295597   4.867779   3.859388
    20  H    1.099618   1.769166   1.773819   2.716779   3.657482
    21  H    2.602220   2.866423   3.637427   1.098938   1.772438
    22  H    6.738137   7.306259   7.055840   5.241168   4.295786
    23  C    4.789886   4.908348   5.259842   3.271269   2.703884
    24  H    3.881665   3.915486   4.322788   2.726219   2.528368
    25  H    5.142236   5.157365   5.790620   3.218364   2.545664
    26  H    5.630493   5.671993   5.988020   4.311555   3.799427
    27  B    4.165827   4.830604   4.391940   3.240102   2.691510
    28  B    2.551465   3.327371   2.674374   2.533732   2.622917
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.144127   0.000000
    18  H    5.803160   1.099488   0.000000
    19  H    5.142077   1.098762   1.770416   0.000000
    20  H    3.208433   6.968734   7.694573   7.306918   0.000000
    21  H    1.771372   5.592292   6.462543   5.608583   2.443845
    22  H    5.792310   1.088445   1.774805   1.772218   7.236599
    23  C    3.238318   2.407591   2.710872   2.636211   5.565461
    24  H    2.584402   3.350284   3.653796   3.673751   4.749654
    25  H    3.038061   2.755768   3.199521   2.524530   5.796113
    26  H    4.156113   2.601852   2.436890   2.872709   6.491516
    27  B    3.937056   2.552097   3.222630   3.317135   4.742956
    28  B    3.258797   4.168331   4.760916   4.818427   3.211294
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.948421   0.000000
    23  C    4.305858   3.359382   0.000000
    24  H    3.821395   4.189382   1.088798   0.000000
    25  H    4.129937   3.719135   1.100231   1.779736   0.000000
    26  H    5.366117   3.635184   1.099073   1.772095   1.770976
    27  B    4.034928   2.673476   2.532780   2.623261   3.253004
    28  B    3.260410   4.390490   3.246285   2.702363   3.930510
                   26         27         28
    26  H    0.000000
    27  B    3.265162   0.000000
    28  B    4.052849   1.720516   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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       -1.358254    1.626435   -0.619901
      2          6           0       -0.618256    2.722829   -0.330366
      3          6           0        0.700918    2.706072    0.326900
      4          6           0        1.407295    1.590584    0.627419
      5          1           0       -2.334507    1.811970   -1.070841
      6          1           0       -1.006968    3.716303   -0.558671
      7          1           0        1.118492    3.689567    0.547584
      8          1           0        2.387295    1.749702    1.079723
      9          7           0       -1.761008   -0.817985    0.158189
     10          7           0        1.734654   -0.864980   -0.150375
     11          6           0        3.173949   -0.850160    0.089663
     12          1           0        3.492682   -1.773561    0.592106
     13          1           0        3.456617   -0.006392    0.716609
     14          6           0        1.334195   -2.053934   -0.893872
     15          1           0        0.293944   -1.971475   -1.205102
     16          1           0        1.454289   -2.969692   -0.296123
     17          6           0       -3.194123   -0.774118   -0.112400
     18          1           0       -3.775167   -0.714540    0.819111
     19          1           0       -3.512827   -1.684583   -0.638478
     20          1           0        3.735073   -0.783084   -0.853628
     21          1           0        1.954130   -2.167296   -1.794148
     22          1           0       -3.448359    0.083999   -0.731844
     23          6           0       -1.399760   -2.018145    0.902071
     24          1           0       -0.365087   -1.958694    1.235833
     25          1           0       -1.525048   -2.928400    0.296886
     26          1           0       -2.040522   -2.125038    1.788614
     27          5           0       -0.844834    0.222509   -0.140282
     28          5           0        0.849766    0.200407    0.156399
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0127514      0.8452648      0.5054334
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       661.0604836428 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989137.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750093682     A.U. after    9 cycles
             Convg  =    0.5441D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000214591   -0.000051185   -0.000276907
      2        6           0.000364241   -0.000010494    0.000243851
      3        6          -0.000304208   -0.000021870   -0.000046797
      4        6          -0.000093376   -0.000055377   -0.000226480
      5        1          -0.000002224    0.000047668    0.000114088
      6        1          -0.000042705    0.000023164   -0.000061607
      7        1           0.000069820   -0.000030182    0.000017370
      8        1          -0.000012180    0.000031670    0.000074804
      9        7          -0.000147943    0.000337055    0.000402449
     10        7          -0.000366859    0.000119516    0.000172997
     11        6           0.000083455    0.000347879    0.000258884
     12        1          -0.000196788   -0.000390233   -0.000176999
     13        1          -0.000027615    0.000004808   -0.000013410
     14        6           0.000024073   -0.000067309    0.000044792
     15        1           0.000002548    0.000034082   -0.000024397
     16        1           0.000361185    0.000327988    0.000224374
     17        6           0.000005626    0.000092599   -0.000099027
     18        1           0.000037501    0.000009819   -0.000034064
     19        1          -0.000044998    0.000021223   -0.000024362
     20        1           0.000021981   -0.000037700   -0.000065686
     21        1           0.000036287    0.000010942   -0.000020693
     22        1          -0.000033807   -0.000057999    0.000047679
     23        6           0.000241710   -0.000453766   -0.000189354
     24        1           0.000166714    0.000134637    0.000135804
     25        1          -0.000459932   -0.000285533   -0.000143464
     26        1          -0.000041286    0.000072638    0.000016129
     27        5           0.000000545   -0.000260452    0.000048755
     28        5           0.000572826    0.000106412   -0.000398729
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000572826 RMS     0.000188827

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000553781 RMS     0.000088969
 Search for a local minimum.
 Step number  38 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
                                                     34   35   36   37   38
 DE= -1.42D-05 DEPred=-4.87D-06 R= 2.92D+00
 SS=  1.41D+00  RLast= 5.83D-02 DXNew= 5.0454D+00 1.7497D-01
 Trust test= 2.92D+00 RLast= 5.83D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00109   0.00143   0.00252   0.00295   0.00450
     Eigenvalues ---    0.00948   0.01040   0.01212   0.01386   0.01596
     Eigenvalues ---    0.01793   0.01919   0.01978   0.02043   0.02242
     Eigenvalues ---    0.02475   0.03177   0.03283   0.04332   0.05040
     Eigenvalues ---    0.05856   0.06244   0.06875   0.06963   0.07272
     Eigenvalues ---    0.07375   0.07788   0.08680   0.09112   0.09617
     Eigenvalues ---    0.09977   0.11464   0.11697   0.11876   0.13575
     Eigenvalues ---    0.13978   0.15810   0.15922   0.16012   0.16052
     Eigenvalues ---    0.16085   0.16273   0.16746   0.17922   0.18746
     Eigenvalues ---    0.19107   0.20520   0.22066   0.22302   0.24872
     Eigenvalues ---    0.25261   0.25670   0.28116   0.28799   0.30591
     Eigenvalues ---    0.31334   0.31830   0.31884   0.31922   0.32462
     Eigenvalues ---    0.33292   0.35010   0.35030   0.35495   0.35551
     Eigenvalues ---    0.35704   0.36396   0.37010   0.37221   0.37267
     Eigenvalues ---    0.37726   0.38310   0.39370   0.40346   0.42293
     Eigenvalues ---    0.47723   0.56352   0.61025
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-3.23892434D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    4.00255   -4.12562   -0.89506    3.07109   -1.05296
 Iteration  1 RMS(Cart)=  0.00872631 RMS(Int)=  0.00005754
 Iteration  2 RMS(Cart)=  0.00005815 RMS(Int)=  0.00002406
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002406
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55882   0.00006   0.00000  -0.00037  -0.00037   2.55845
    R2        2.06218  -0.00005  -0.00005   0.00001  -0.00003   2.06214
    R3        2.96671   0.00008   0.00035   0.00019   0.00053   2.96725
    R4        2.78534  -0.00027   0.00008   0.00007   0.00015   2.78550
    R5        2.06163   0.00002  -0.00002  -0.00002  -0.00004   2.06158
    R6        2.55888   0.00000  -0.00003   0.00004   0.00000   2.55889
    R7        2.06174   0.00000   0.00001   0.00005   0.00007   2.06180
    R8        2.06171   0.00005   0.00001   0.00008   0.00009   2.06180
    R9        2.96710  -0.00005  -0.00068   0.00025  -0.00044   2.96667
   R10        2.75729   0.00006  -0.00030   0.00018  -0.00012   2.75718
   R11        2.75424   0.00029  -0.00011  -0.00010  -0.00021   2.75403
   R12        2.67987  -0.00026   0.00077   0.00013   0.00089   2.68076
   R13        2.75758   0.00005   0.00044  -0.00012   0.00031   2.75789
   R14        2.75587  -0.00006  -0.00043   0.00016  -0.00027   2.75560
   R15        2.68061  -0.00037   0.00118  -0.00002   0.00114   2.68175
   R16        2.07587   0.00018   0.00005  -0.00027  -0.00023   2.07564
   R17        2.05703  -0.00001  -0.00009   0.00003  -0.00006   2.05697
   R18        2.07798  -0.00002   0.00017   0.00003   0.00020   2.07817
   R19        9.27543  -0.00003   0.00479   0.00053   0.00519   9.28062
   R20        7.39920  -0.00015  -0.01025  -0.00105  -0.01117   7.38803
   R21        2.05780   0.00000   0.00002   0.00021   0.00023   2.05802
   R22        2.07899  -0.00004   0.00035  -0.00001   0.00035   2.07934
   R23        2.07669   0.00003   0.00046   0.00016   0.00062   2.07731
   R24        5.74110   0.00055   0.07388   0.01245   0.08633   5.82743
   R25        2.07773  -0.00003   0.00000   0.00000  -0.00001   2.07772
   R26        2.07636   0.00002  -0.00005   0.00011   0.00006   2.07642
   R27        2.05686   0.00000   0.00013   0.00003   0.00016   2.05702
   R28        2.05753   0.00010   0.00072   0.00020   0.00105   2.05858
   R29        2.07914  -0.00002  -0.00002   0.00022   0.00020   2.07933
   R30        2.07695  -0.00006   0.00010   0.00013   0.00023   2.07718
   R31        3.25130   0.00010  -0.00009   0.00026   0.00016   3.25146
    A1        2.02595  -0.00006   0.00049   0.00001   0.00050   2.02645
    A2        2.07150  -0.00012   0.00017   0.00019   0.00036   2.07186
    A3        2.17835   0.00018  -0.00041  -0.00016  -0.00057   2.17778
    A4        2.18372   0.00006  -0.00070   0.00001  -0.00070   2.18302
    A5        2.09195  -0.00010   0.00050  -0.00005   0.00045   2.09239
    A6        2.00706   0.00004   0.00023   0.00003   0.00025   2.00732
    A7        2.18366  -0.00001   0.00014  -0.00001   0.00013   2.18380
    A8        2.00699   0.00009   0.00013  -0.00006   0.00008   2.00707
    A9        2.09214  -0.00007  -0.00031   0.00009  -0.00022   2.09192
   A10        2.02689  -0.00014  -0.00066   0.00021  -0.00044   2.02644
   A11        2.06867   0.00015   0.00071  -0.00001   0.00070   2.06938
   A12        2.18029  -0.00001  -0.00025  -0.00020  -0.00044   2.17985
   A13        1.94212   0.00000   0.00017  -0.00022  -0.00005   1.94208
   A14        2.18151   0.00000   0.00049  -0.00009   0.00040   2.18191
   A15        2.15492   0.00000  -0.00053   0.00025  -0.00028   2.15463
   A16        1.94227  -0.00006  -0.00035  -0.00008  -0.00042   1.94184
   A17        2.17984   0.00008  -0.00176   0.00025  -0.00151   2.17833
   A18        2.15469  -0.00002   0.00117  -0.00002   0.00117   2.15586
   A19        1.93145  -0.00017   0.00097  -0.00083   0.00012   1.93157
   A20        1.93771   0.00004  -0.00004   0.00016   0.00013   1.93785
   A21        1.94209   0.00003  -0.00011   0.00020   0.00009   1.94218
   A22        1.88894   0.00004  -0.00040   0.00017  -0.00022   1.88871
   A23        1.87086   0.00005  -0.00020   0.00027   0.00007   1.87093
   A24        1.89049   0.00001  -0.00025   0.00005  -0.00021   1.89029
   A25        1.35058   0.00016  -0.00232   0.00135  -0.00096   1.34962
   A26        1.39902   0.00016  -0.00280   0.00166  -0.00115   1.39787
   A27        1.92442   0.00002   0.00067  -0.00013   0.00054   1.92496
   A28        1.95158  -0.00003   0.00040  -0.00062  -0.00020   1.95138
   A29        1.92501   0.00003  -0.00027   0.00035   0.00007   1.92508
   A30        1.89927   0.00000   0.00098   0.00019   0.00116   1.90044
   A31        1.88869  -0.00002  -0.00058   0.00016  -0.00041   1.88828
   A32        1.87304   0.00000  -0.00125   0.00007  -0.00119   1.87185
   A33        1.55849  -0.00002  -0.01539  -0.00102  -0.01639   1.54209
   A34        1.94289  -0.00004   0.00007  -0.00018  -0.00011   1.94279
   A35        1.92706   0.00007  -0.00001   0.00020   0.00019   1.92724
   A36        1.93763   0.00003   0.00036  -0.00007   0.00029   1.93793
   A37        1.87262  -0.00002  -0.00003  -0.00001  -0.00004   1.87257
   A38        1.89231  -0.00002  -0.00027  -0.00001  -0.00028   1.89203
   A39        1.88919  -0.00002  -0.00014   0.00007  -0.00007   1.88912
   A40        1.74547  -0.00006   0.00158  -0.00069   0.00090   1.74637
   A41        1.92520  -0.00008  -0.00067   0.00021  -0.00048   1.92472
   A42        1.95228   0.00002  -0.00068  -0.00015  -0.00084   1.95144
   A43        1.92546  -0.00001   0.00101   0.00003   0.00097   1.92644
   A44        1.69108   0.00003   0.01241   0.00307   0.01548   1.70656
   A45        2.26126   0.00001  -0.01335  -0.00153  -0.01491   2.24635
   A46        1.89864   0.00002  -0.00115   0.00057  -0.00058   1.89806
   A47        1.88816   0.00003   0.00111  -0.00026   0.00089   1.88906
   A48        1.87217   0.00003   0.00045  -0.00042   0.00009   1.87226
   A49        1.57773  -0.00006  -0.00862  -0.00315  -0.01178   1.56596
   A50        2.10500  -0.00010  -0.00140  -0.00017  -0.00156   2.10343
   A51        1.96739   0.00010   0.00058  -0.00018   0.00041   1.96780
   A52        2.20259   0.00001   0.00014   0.00033   0.00046   2.20305
   A53        2.10406  -0.00002  -0.00012  -0.00013  -0.00026   2.10381
   A54        1.97153  -0.00021  -0.00087  -0.00004  -0.00091   1.97062
   A55        2.19786   0.00023   0.00138   0.00003   0.00142   2.19929
    D1        3.09795  -0.00002   0.00094   0.00008   0.00102   3.09896
    D2       -0.00952  -0.00001   0.00002   0.00091   0.00093  -0.00858
    D3        0.08039   0.00000  -0.00117  -0.00025  -0.00142   0.07898
    D4       -3.02707   0.00001  -0.00209   0.00059  -0.00150  -3.02857
    D5        2.62831  -0.00002  -0.00425  -0.00006  -0.00431   2.62400
    D6       -0.38421  -0.00007   0.00091   0.00000   0.00092  -0.38329
    D7       -0.37751   0.00002  -0.00663  -0.00043  -0.00707  -0.38458
    D8        2.89315  -0.00003  -0.00147  -0.00037  -0.00184   2.89131
    D9        0.10558   0.00004   0.00012   0.00046   0.00058   0.10616
   D10       -3.06614   0.00004  -0.00106   0.00131   0.00025  -3.06589
   D11       -3.06867   0.00003   0.00100  -0.00034   0.00066  -3.06801
   D12        0.04279   0.00002  -0.00018   0.00051   0.00033   0.04312
   D13        3.10147   0.00001  -0.00057  -0.00032  -0.00089   3.10058
   D14        0.08325   0.00000   0.00099  -0.00032   0.00068   0.08393
   D15       -0.00863   0.00001   0.00065  -0.00120  -0.00055  -0.00917
   D16       -3.02685   0.00000   0.00222  -0.00120   0.00102  -3.02583
   D17        2.61305   0.00005   0.00215  -0.00092   0.00124   2.61429
   D18       -0.38772  -0.00001  -0.00076   0.00005  -0.00071  -0.38842
   D19       -0.39339   0.00005   0.00389  -0.00095   0.00294  -0.39045
   D20        2.88903  -0.00002   0.00098   0.00002   0.00099   2.89002
   D21        1.10649  -0.00004   0.00321  -0.00102   0.00220   1.10868
   D22       -0.97149  -0.00003   0.00321  -0.00102   0.00219  -0.96929
   D23       -3.06682  -0.00007   0.00316  -0.00120   0.00197  -3.06485
   D24       -1.93449  -0.00005   0.00184  -0.00037   0.00148  -1.93301
   D25        2.27073  -0.00004   0.00184  -0.00037   0.00148   2.27220
   D26        0.17540  -0.00008   0.00180  -0.00054   0.00125   0.17665
   D27        2.96099   0.00003   0.00643   0.00065   0.00708   2.96807
   D28       -2.98074   0.00001  -0.01026  -0.00164  -0.01191  -2.99265
   D29        1.18671   0.00003  -0.00787  -0.00241  -0.01028   1.17644
   D30       -0.89572  -0.00001  -0.00866  -0.00180  -0.01049  -0.90621
   D31       -0.27941   0.00004   0.00784  -0.00001   0.00783  -0.27158
   D32        0.06204   0.00001  -0.00884  -0.00230  -0.01116   0.05088
   D33       -2.05369   0.00003  -0.00645  -0.00307  -0.00953  -2.06322
   D34        2.14706   0.00000  -0.00724  -0.00246  -0.00974   2.13733
   D35        0.15426   0.00005  -0.00137  -0.00046  -0.00184   0.15243
   D36       -3.13499   0.00011  -0.00726  -0.00058  -0.00786   3.14034
   D37       -2.87489   0.00004  -0.00295   0.00030  -0.00266  -2.87754
   D38        0.11905   0.00010  -0.00884   0.00018  -0.00868   0.11037
   D39       -0.95926  -0.00002  -0.00357  -0.00129  -0.00485  -0.96411
   D40       -3.05723   0.00001  -0.00367  -0.00106  -0.00473  -3.06197
   D41        1.11887  -0.00005  -0.00325  -0.00137  -0.00462   1.11424
   D42        2.30039  -0.00008   0.00446  -0.00261   0.00185   2.30224
   D43        0.20242  -0.00005   0.00435  -0.00239   0.00197   0.20438
   D44       -1.90467  -0.00011   0.00477  -0.00269   0.00208  -1.90259
   D45       -2.98014  -0.00002  -0.01336  -0.00190  -0.01525  -2.99539
   D46        1.18752   0.00000  -0.01533  -0.00163  -0.01697   1.17056
   D47       -0.89524   0.00000  -0.01383  -0.00155  -0.01538  -0.91063
   D48        0.04541   0.00005  -0.02150  -0.00057  -0.02206   0.02334
   D49       -2.07012   0.00006  -0.02347  -0.00031  -0.02378  -2.09389
   D50        2.13030   0.00006  -0.02196  -0.00023  -0.02219   2.10811
   D51        0.14016   0.00001  -0.00154   0.00123  -0.00030   0.13986
   D52        3.12146   0.00004   0.00156   0.00012   0.00169   3.12315
   D53       -2.86951  -0.00006   0.00757  -0.00025   0.00733  -2.86218
   D54        0.11180  -0.00003   0.01067  -0.00136   0.00932   0.12112
   D55       -0.19274   0.00000  -0.00285   0.00036  -0.00252  -0.19526
   D56       -0.28425   0.00000   0.00120   0.00098   0.00218  -0.28207
   D57        1.93414  -0.00004  -0.00257   0.00016  -0.00243   1.93171
   D58        1.84264  -0.00003   0.00148   0.00078   0.00227   1.84491
   D59       -2.31343   0.00002  -0.00317   0.00044  -0.00275  -2.31618
   D60       -2.40494   0.00003   0.00088   0.00106   0.00195  -2.40299
   D61        0.05416  -0.00004  -0.00122  -0.00102  -0.00223   0.05193
   D62        2.03881  -0.00003   0.00147  -0.00057   0.00096   2.03977
   D63       -2.16415   0.00004   0.00670   0.00104   0.00763  -2.15653
   D64        1.74760  -0.00003  -0.00268   0.00060  -0.00207   1.74553
   D65       -0.38242  -0.00003  -0.00445   0.00104  -0.00341  -0.38583
   D66       -2.42241  -0.00001  -0.00360   0.00071  -0.00289  -2.42530
   D67       -1.18389  -0.00009   0.00711  -0.00011   0.00697  -1.17692
   D68        1.73537  -0.00005   0.00414   0.00018   0.00432   1.73970
   D69       -0.07480  -0.00001  -0.00294  -0.00039  -0.00335  -0.07816
   D70       -0.39565   0.00002   0.00622  -0.00038   0.00587  -0.38978
   D71       -2.43423  -0.00004   0.00527  -0.00015   0.00507  -2.42915
   D72        0.52556   0.00004  -0.00020   0.00005  -0.00015   0.52541
   D73       -2.46620   0.00000  -0.00313   0.00109  -0.00205  -2.46825
   D74       -2.47832   0.00000   0.00544   0.00016   0.00562  -2.47270
   D75        0.81311  -0.00004   0.00250   0.00121   0.00372   0.81683
         Item               Value     Threshold  Converged?
 Maximum Force            0.000554     0.000450     NO 
 RMS     Force            0.000089     0.000300     YES
 Maximum Displacement     0.043222     0.001800     NO 
 RMS     Displacement     0.008732     0.001200     NO 
 Predicted change in Energy=-7.623695D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.025903   -0.478293    0.429376
      2          6           0        0.043668   -0.024207    1.704707
      3          6           0        1.232038    0.007285    2.576215
      4          6           0        2.491516   -0.303112    2.187673
      5          1           0       -0.944931   -0.472682   -0.068872
      6          1           0       -0.878775    0.326504    2.169742
      7          1           0        1.045027    0.337761    3.599065
      8          1           0        3.268881   -0.191393    2.945055
      9          7           0        1.253913   -2.124939   -1.158313
     10          7           0        4.009609   -0.332495    0.081236
     11          6           0        5.192995    0.108215    0.812844
     12          1           0        6.073500   -0.476642    0.514357
     13          1           0        5.054718   -0.008735    1.886177
     14          6           0        4.228294   -0.278917   -1.359480
     15          1           0        3.296114   -0.467015   -1.890241
     16          1           0        4.978966   -1.013936   -1.686563
     17          6           0        0.032831   -2.526175   -1.848783
     18          1           0       -0.279916   -3.537700   -1.552354
     19          1           0        0.193632   -2.539426   -2.935670
     20          1           0        5.419187    1.164515    0.606793
     21          1           0        4.595678    0.714770   -1.652743
     22          1           0       -0.782144   -1.837487   -1.633336
     23          6           0        2.374118   -2.982589   -1.523693
     24          1           0        3.235366   -2.768361   -0.891994
     25          1           0        2.665380   -2.848393   -2.576259
     26          1           0        2.105347   -4.040218   -1.391727
     27          5           0        1.332183   -1.118577   -0.161554
     28          5           0        2.752667   -0.622208    0.672897
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353875   0.000000
     3  C    2.509874   1.474022   0.000000
     4  C    3.033404   2.510579   1.354104   0.000000
     5  H    1.091239   2.079433   3.459198   4.114598   0.000000
     6  H    2.120144   1.090943   2.173167   3.428645   2.377912
     7  H    3.428043   2.173092   1.091058   2.120160   4.250942
     8  H    4.114347   3.459539   2.079482   1.091057   5.188361
     9  N    2.596192   3.751620   4.300414   4.005788   2.958336
    10  N    4.001546   4.296439   3.749036   2.596641   4.958795
    11  C    5.214392   5.227669   4.336916   3.058976   6.228082
    12  H    6.048194   6.162832   5.284429   3.957360   7.042623
    13  H    5.256589   5.014358   3.884493   2.597607   6.327183
    14  C    4.571635   5.192804   4.954711   3.949592   5.335304
    15  H    4.009368   4.868073   4.943137   4.159763   4.615613
    16  H    5.412665   6.069386   5.766597   4.658581   6.164611
    17  C    3.063313   4.345947   5.238047   5.223038   2.888068
    18  H    3.657972   4.801853   5.647833   5.668439   3.469481
    19  H    3.949676   5.280333   6.159943   6.044006   3.712988
    20  H    5.640727   5.613794   4.769698   3.636532   6.605977
    21  H    5.161537   5.704328   5.449651   4.495817   5.883624
    22  H    2.599064   3.887478   5.018011   5.260348   2.082484
    23  C    3.949695   4.960402   5.201244   4.579041   4.408199
    24  H    4.158255   4.945723   4.872988   4.014363   4.839685
    25  H    4.649522   5.759867   6.062785   5.404047   4.996532
    26  H    4.508638   5.474191   5.734938   5.189141   4.876623
    27  B    1.570201   2.518104   2.961921   2.743702   2.368759
    28  B    2.741396   2.959883   2.516186   1.569894   3.774229
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.396687   0.000000
     8  H    4.251162   2.377658   0.000000
     9  N    4.651224   5.361079   4.963499   0.000000
    10  N    5.356532   4.648990   2.961426   3.513289   0.000000
    11  C    6.225369   5.002135   2.887612   4.938503   1.459411
    12  H    7.191624   5.955183   3.722303   5.361261   2.113768
    13  H    5.949717   4.373976   2.084178   5.309742   2.110660
    14  C    6.237315   5.924580   4.411026   3.506452   1.458203
    15  H    5.877315   5.987281   4.843222   2.730388   2.100927
    16  H    7.140098   6.726130   5.005282   3.922932   2.128175
    17  C    5.011721   6.237445   6.237316   1.459034   4.934771
    18  H    5.398584   6.581169   6.634638   2.122215   5.598391
    19  H    5.952213   7.190677   7.039413   2.110685   5.341717
    20  H    6.542889   5.363812   3.453950   5.593355   2.122301
    21  H    6.688182   6.350649   4.870448   4.413140   2.108773
    22  H    4.376711   5.953846   6.331042   2.110404   5.307132
    23  C    5.930672   6.247708   5.344257   1.457369   3.503373
    24  H    5.989873   5.883468   4.622211   2.100256   2.734972
    25  H    6.720530   7.135246   6.157010   2.127485   3.898586
    26  H    6.376308   6.723019   5.913962   2.108960   4.420751
    27  B    3.523001   4.042973   3.776439   1.418598   2.800978
    28  B    4.040788   3.521367   2.369552   2.803176   1.419119
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098381   0.000000
    13  H    1.088504   1.771650   0.000000
    14  C    2.408218   2.637261   3.360099   0.000000
    15  H    3.351972   3.673698   4.190948   1.089058   0.000000
    16  H    2.748103   2.516096   3.712228   1.100338   1.781179
    17  C    6.375859   6.802551   6.745872   4.784506   3.858870
    18  H    6.988535   7.348964   7.261915   5.566043   4.725598
    19  H    6.786383   7.122542   7.299641   4.885977   3.874687
    20  H    1.099722   1.769199   1.773747   2.714398   3.661217
    21  H    2.608413   2.880927   3.641172   1.099267   1.772537
    22  H    6.743281   7.311931   7.056930   5.254391   4.310033
    23  C    4.791508   4.911094   5.258958   3.282496   2.704172
    24  H    3.874723   3.909578   4.317848   2.720621   2.509259
    25  H    5.159108   5.176137   5.803958   3.244296   2.557227
    26  H    5.621673   5.663786   5.974638   4.319182   3.799240
    27  B    4.166574   4.832082   4.391152   3.244613   2.696278
    28  B    2.551138   3.327800   2.673544   2.534932   2.624709
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.174692   0.000000
    18  H    5.834659   1.099484   0.000000
    19  H    5.175597   1.098797   1.770413   0.000000
    20  H    3.193576   6.975951   7.697567   7.319470   0.000000
    21  H    1.771010   5.600155   6.470318   5.622606   2.446618
    22  H    5.819919   1.088528   1.774688   1.772267   7.244771
    23  C    3.269152   2.407410   2.711617   2.635259   5.568653
    24  H    2.597978   3.351169   3.658575   3.671671   4.741619
    25  H    3.083743   2.750156   3.193477   2.516778   5.815386
    26  H    4.183659   2.607019   2.442909   2.879373   6.485744
    27  B    3.954191   2.552723   3.222631   3.318257   4.744098
    28  B    3.267555   4.169109   4.759034   4.821425   3.210464
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.952761   0.000000
    23  C    4.315374   3.359355   0.000000
    24  H    3.815939   4.190048   1.089351   0.000000
    25  H    4.156329   3.714358   1.100335   1.779898   0.000000
    26  H    5.373993   3.639781   1.099196   1.773217   1.771214
    27  B    4.029293   2.674575   2.532902   2.622487   3.255837
    28  B    3.254659   4.392095   3.246492   2.699603   3.939611
                   26         27         28
    26  H    0.000000
    27  B    3.262989   0.000000
    28  B    4.045305   1.720600   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.366388    1.618590    0.622822
      2          6           0        0.632655    2.718689    0.332312
      3          6           0       -0.685472    2.707852   -0.327359
      4          6           0       -1.396763    1.595680   -0.628583
      5          1           0        2.342451    1.798409    1.076438
      6          1           0        1.025625    3.710270    0.561439
      7          1           0       -1.098168    3.693203   -0.549110
      8          1           0       -2.375489    1.759866   -1.081952
      9          7           0        1.759199   -0.826049   -0.157979
     10          7           0       -1.740576   -0.858079    0.148208
     11          6           0       -3.178929   -0.833151   -0.097551
     12          1           0       -3.502482   -1.754816   -0.599835
     13          1           0       -3.453099    0.011580   -0.726918
     14          6           0       -1.353241   -2.045601    0.900616
     15          1           0       -0.309127   -1.977446    1.202658
     16          1           0       -1.494943   -2.965537    0.313774
     17          6           0        3.193484   -0.785370    0.106506
     18          1           0        3.770557   -0.726052   -0.827482
     19          1           0        3.512781   -1.696961    0.630343
     20          1           0       -3.743387   -0.760345    0.843446
     21          1           0       -1.967376   -2.139613    1.807472
     22          1           0        3.452478    0.071719    0.725549
     23          6           0        1.391987   -2.026120   -0.898863
     24          1           0        0.351958   -1.969393   -1.217938
     25          1           0        1.527806   -2.936416   -0.295829
     26          1           0        2.021189   -2.130771   -1.794064
     27          5           0        0.845975    0.216731    0.143769
     28          5           0       -0.848330    0.202826   -0.155567
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0133463      0.8436669      0.5052188
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.9204680477 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989137.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750127015     A.U. after   15 cycles
             Convg  =    0.4485D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000126431    0.000023151   -0.000474729
      2        6           0.000435879   -0.000020486    0.000376375
      3        6          -0.000366272   -0.000016715   -0.000054859
      4        6          -0.000041096   -0.000044938   -0.000080531
      5        1          -0.000022001    0.000040560    0.000148506
      6        1          -0.000049977    0.000016877   -0.000058907
      7        1           0.000071351   -0.000031522   -0.000007912
      8        1          -0.000044500    0.000008916    0.000054606
      9        7           0.000031904    0.000681434    0.000541945
     10        7          -0.000528700    0.000222318    0.000502957
     11        6           0.000029737    0.000459497    0.000214624
     12        1          -0.000147991   -0.000422459   -0.000244473
     13        1          -0.000036415   -0.000012893   -0.000028176
     14        6           0.000089367   -0.000026916   -0.000050608
     15        1           0.000052220    0.000032171    0.000032523
     16        1           0.000146552    0.000279564    0.000263651
     17        6          -0.000073563    0.000114189   -0.000086769
     18        1           0.000046248   -0.000006798   -0.000038240
     19        1          -0.000023180    0.000027452    0.000004960
     20        1           0.000016807   -0.000083051   -0.000066860
     21        1          -0.000007008   -0.000090580    0.000029518
     22        1           0.000015891   -0.000094751    0.000057904
     23        6           0.000634150   -0.000292727   -0.000066759
     24        1          -0.000165137   -0.000086087   -0.000019296
     25        1          -0.000464789   -0.000305502   -0.000093409
     26        1          -0.000038546    0.000130111    0.000011107
     27        5          -0.000228665   -0.000641105   -0.000051599
     28        5           0.000794165    0.000140291   -0.000815549
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000815549 RMS     0.000256341

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000632670 RMS     0.000116353
 Search for a local minimum.
 Step number  39 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
                                                     34   35   36   37   38
                                                     39
 DE= -3.33D-05 DEPred=-7.62D-06 R= 4.37D+00
 SS=  1.41D+00  RLast= 1.11D-01 DXNew= 5.0454D+00 3.3373D-01
 Trust test= 4.37D+00 RLast= 1.11D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00100   0.00143   0.00188   0.00271   0.00375
     Eigenvalues ---    0.00950   0.01042   0.01215   0.01388   0.01523
     Eigenvalues ---    0.01729   0.01918   0.01970   0.02036   0.02240
     Eigenvalues ---    0.02473   0.03022   0.03253   0.04271   0.04925
     Eigenvalues ---    0.05823   0.06104   0.06876   0.06967   0.07255
     Eigenvalues ---    0.07363   0.07720   0.08522   0.09170   0.09587
     Eigenvalues ---    0.09907   0.11269   0.11664   0.11858   0.13547
     Eigenvalues ---    0.13930   0.15832   0.15919   0.16010   0.16053
     Eigenvalues ---    0.16076   0.16274   0.16516   0.17869   0.18571
     Eigenvalues ---    0.19175   0.20454   0.21951   0.22393   0.24654
     Eigenvalues ---    0.25175   0.25622   0.28098   0.29509   0.30942
     Eigenvalues ---    0.31323   0.31867   0.31919   0.31931   0.32553
     Eigenvalues ---    0.33301   0.35011   0.35026   0.35479   0.35551
     Eigenvalues ---    0.35698   0.36347   0.36836   0.37223   0.37257
     Eigenvalues ---    0.37600   0.38049   0.39202   0.40321   0.42354
     Eigenvalues ---    0.47033   0.56753   0.64746
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-4.78302189D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    3.83131   -4.72809   -1.27463    5.64060   -2.46920
 Iteration  1 RMS(Cart)=  0.01432644 RMS(Int)=  0.00015671
 Iteration  2 RMS(Cart)=  0.00014674 RMS(Int)=  0.00006773
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00006773
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55845   0.00015  -0.00032   0.00037   0.00005   2.55851
    R2        2.06214  -0.00005  -0.00020   0.00002  -0.00019   2.06196
    R3        2.96725   0.00002   0.00164  -0.00073   0.00091   2.96816
    R4        2.78550  -0.00035  -0.00092   0.00011  -0.00082   2.78468
    R5        2.06158   0.00002   0.00000   0.00003   0.00003   2.06161
    R6        2.55889   0.00000  -0.00004   0.00005   0.00001   2.55889
    R7        2.06180  -0.00003   0.00003  -0.00006  -0.00003   2.06178
    R8        2.06180   0.00001   0.00027  -0.00015   0.00012   2.06192
    R9        2.96667   0.00006  -0.00012   0.00035   0.00023   2.96690
   R10        2.75718   0.00005   0.00013  -0.00009   0.00004   2.75721
   R11        2.75403   0.00026   0.00040   0.00010   0.00051   2.75454
   R12        2.68076  -0.00059  -0.00005  -0.00014  -0.00020   2.68056
   R13        2.75789   0.00000   0.00012   0.00003   0.00009   2.75798
   R14        2.75560  -0.00012  -0.00057  -0.00001  -0.00062   2.75498
   R15        2.68175  -0.00063   0.00042  -0.00052  -0.00014   2.68161
   R16        2.07564   0.00027  -0.00024   0.00073   0.00046   2.07610
   R17        2.05697  -0.00002  -0.00008  -0.00019  -0.00027   2.05671
   R18        2.07817  -0.00006   0.00000  -0.00002  -0.00002   2.07816
   R19        9.28062  -0.00019   0.01282   0.00067   0.01317   9.29379
   R20        7.38803  -0.00001  -0.01134  -0.00032  -0.01127   7.37676
   R21        2.05802  -0.00007   0.00046  -0.00046   0.00001   2.05803
   R22        2.07934  -0.00012  -0.00002   0.00008   0.00007   2.07941
   R23        2.07731  -0.00009   0.00089  -0.00041   0.00048   2.07779
   R24        5.82743   0.00045   0.14410   0.01575   0.15982   5.98725
   R25        2.07772  -0.00002  -0.00006   0.00002  -0.00004   2.07769
   R26        2.07642  -0.00001   0.00019  -0.00012   0.00007   2.07649
   R27        2.05702  -0.00006  -0.00002  -0.00009  -0.00011   2.05691
   R28        2.05858  -0.00017   0.00179  -0.00126   0.00089   2.05947
   R29        2.07933  -0.00010   0.00001  -0.00010  -0.00006   2.07928
   R30        2.07718  -0.00011   0.00003   0.00000   0.00003   2.07721
   R31        3.25146   0.00014   0.00181  -0.00059   0.00121   3.25268
    A1        2.02645  -0.00010  -0.00034   0.00013  -0.00021   2.02624
    A2        2.07186  -0.00012   0.00015  -0.00035  -0.00020   2.07166
    A3        2.17778   0.00021   0.00034   0.00021   0.00056   2.17834
    A4        2.18302   0.00009  -0.00083   0.00003  -0.00080   2.18222
    A5        2.09239  -0.00012  -0.00017   0.00008  -0.00008   2.09231
    A6        2.00732   0.00003   0.00098  -0.00006   0.00092   2.00824
    A7        2.18380  -0.00002  -0.00027  -0.00015  -0.00042   2.18337
    A8        2.00707   0.00008   0.00094  -0.00002   0.00092   2.00799
    A9        2.09192  -0.00007  -0.00070   0.00016  -0.00054   2.09138
   A10        2.02644  -0.00014  -0.00140   0.00011  -0.00129   2.02515
   A11        2.06938   0.00013   0.00211  -0.00024   0.00188   2.07125
   A12        2.17985   0.00000  -0.00079   0.00014  -0.00065   2.17920
   A13        1.94208  -0.00004  -0.00125   0.00004  -0.00121   1.94086
   A14        2.18191  -0.00004   0.00061  -0.00056   0.00004   2.18194
   A15        2.15463   0.00008   0.00066   0.00045   0.00113   2.15577
   A16        1.94184  -0.00010  -0.00056  -0.00074  -0.00124   1.94061
   A17        2.17833   0.00024  -0.00097   0.00079  -0.00018   2.17815
   A18        2.15586  -0.00013   0.00124   0.00003   0.00128   2.15714
   A19        1.93157  -0.00017  -0.00140   0.00064  -0.00081   1.93076
   A20        1.93785   0.00000   0.00041  -0.00027   0.00014   1.93799
   A21        1.94218   0.00006   0.00003  -0.00005   0.00001   1.94219
   A22        1.88871   0.00005  -0.00012   0.00013   0.00004   1.88876
   A23        1.87093   0.00004   0.00053  -0.00024   0.00029   1.87122
   A24        1.89029   0.00002   0.00058  -0.00023   0.00035   1.89064
   A25        1.34962   0.00018   0.00271   0.00000   0.00278   1.35240
   A26        1.39787   0.00018   0.00359   0.00031   0.00389   1.40176
   A27        1.92496   0.00002   0.00069   0.00005   0.00071   1.92566
   A28        1.95138  -0.00005  -0.00161   0.00060  -0.00101   1.95037
   A29        1.92508   0.00001   0.00098  -0.00083   0.00018   1.92526
   A30        1.90044  -0.00001   0.00209  -0.00012   0.00199   1.90242
   A31        1.88828   0.00000  -0.00040   0.00019  -0.00020   1.88808
   A32        1.87185   0.00004  -0.00176   0.00010  -0.00168   1.87017
   A33        1.54209   0.00003  -0.02326  -0.00100  -0.02426   1.51783
   A34        1.94279  -0.00004  -0.00056  -0.00007  -0.00063   1.94215
   A35        1.92724   0.00003   0.00042  -0.00009   0.00033   1.92757
   A36        1.93793   0.00002   0.00061   0.00000   0.00062   1.93854
   A37        1.87257  -0.00001  -0.00021  -0.00002  -0.00023   1.87234
   A38        1.89203  -0.00001  -0.00053   0.00000  -0.00054   1.89149
   A39        1.88912   0.00001   0.00025   0.00019   0.00044   1.88956
   A40        1.74637  -0.00009  -0.00150  -0.00038  -0.00193   1.74444
   A41        1.92472  -0.00009  -0.00122   0.00085  -0.00040   1.92432
   A42        1.95144   0.00000  -0.00153   0.00007  -0.00146   1.94998
   A43        1.92644   0.00001   0.00064  -0.00040   0.00005   1.92648
   A44        1.70656   0.00006   0.02693   0.00438   0.03135   1.73791
   A45        2.24635   0.00003  -0.02208  -0.00249  -0.02475   2.22160
   A46        1.89806   0.00008   0.00038   0.00044   0.00083   1.89889
   A47        1.88906  -0.00001   0.00157  -0.00039   0.00129   1.89035
   A48        1.87226   0.00001   0.00030  -0.00062  -0.00020   1.87206
   A49        1.56596  -0.00014  -0.02192  -0.00395  -0.02587   1.54009
   A50        2.10343  -0.00005  -0.00246   0.00031  -0.00215   2.10128
   A51        1.96780   0.00008  -0.00014   0.00009  -0.00005   1.96775
   A52        2.20305  -0.00002   0.00183  -0.00046   0.00139   2.20445
   A53        2.10381  -0.00010  -0.00119   0.00029  -0.00092   2.10288
   A54        1.97062  -0.00021  -0.00288  -0.00034  -0.00322   1.96740
   A55        2.19929   0.00032   0.00462   0.00007   0.00470   2.20399
    D1        3.09896  -0.00003   0.00076   0.00115   0.00190   3.10087
    D2       -0.00858  -0.00002   0.00119  -0.00086   0.00033  -0.00826
    D3        0.07898   0.00002  -0.00065   0.00126   0.00061   0.07958
    D4       -3.02857   0.00003  -0.00022  -0.00075  -0.00097  -3.02954
    D5        2.62400  -0.00004  -0.00858  -0.00237  -0.01096   2.61304
    D6       -0.38329  -0.00012  -0.00325  -0.00195  -0.00520  -0.38849
    D7       -0.38458   0.00004  -0.01006  -0.00224  -0.01231  -0.39690
    D8        2.89131  -0.00004  -0.00473  -0.00182  -0.00655   2.88476
    D9        0.10616   0.00005   0.00401  -0.00083   0.00317   0.10933
   D10       -3.06589   0.00004   0.00281  -0.00131   0.00150  -3.06440
   D11       -3.06801   0.00003   0.00357   0.00110   0.00466  -3.06334
   D12        0.04312   0.00002   0.00237   0.00062   0.00299   0.04611
   D13        3.10058   0.00001  -0.00304   0.00121  -0.00183   3.09875
   D14        0.08393   0.00000  -0.00228   0.00106  -0.00122   0.08270
   D15       -0.00917   0.00002  -0.00182   0.00171  -0.00011  -0.00928
   D16       -3.02583   0.00001  -0.00105   0.00156   0.00050  -3.02533
   D17        2.61429   0.00006   0.00319  -0.00152   0.00166   2.61595
   D18       -0.38842  -0.00004  -0.00122  -0.00164  -0.00284  -0.39127
   D19       -0.39045   0.00005   0.00405  -0.00169   0.00235  -0.38810
   D20        2.89002  -0.00004  -0.00036  -0.00180  -0.00215   2.88787
   D21        1.10868  -0.00006  -0.00773  -0.00223  -0.00996   1.09872
   D22       -0.96929  -0.00004  -0.00738  -0.00210  -0.00948  -0.97877
   D23       -3.06485  -0.00009  -0.00837  -0.00228  -0.01065  -3.07550
   D24       -1.93301  -0.00005  -0.00801  -0.00154  -0.00955  -1.94256
   D25        2.27220  -0.00004  -0.00766  -0.00141  -0.00907   2.26313
   D26        0.17665  -0.00008  -0.00865  -0.00159  -0.01024   0.16640
   D27        2.96807   0.00003   0.01040   0.00053   0.01095   2.97902
   D28       -2.99265   0.00006  -0.01982  -0.00298  -0.02285  -3.01550
   D29        1.17644   0.00001  -0.01844  -0.00417  -0.02264   1.15379
   D30       -0.90621   0.00000  -0.01825  -0.00317  -0.02147  -0.92768
   D31       -0.27158   0.00002   0.01067  -0.00021   0.01047  -0.26111
   D32        0.05088   0.00005  -0.01955  -0.00372  -0.02332   0.02756
   D33       -2.06322   0.00000  -0.01817  -0.00491  -0.02312  -2.08633
   D34        2.13733  -0.00001  -0.01797  -0.00391  -0.02195   2.11538
   D35        0.15243   0.00002  -0.00103  -0.00076  -0.00182   0.15060
   D36        3.14034   0.00012  -0.00735  -0.00118  -0.00860   3.13174
   D37       -2.87754   0.00004  -0.00124   0.00004  -0.00122  -2.87876
   D38        0.11037   0.00014  -0.00756  -0.00038  -0.00800   0.10237
   D39       -0.96411  -0.00001  -0.01168  -0.00149  -0.01316  -0.97727
   D40       -3.06197   0.00003  -0.01088  -0.00190  -0.01277  -3.07474
   D41        1.11424  -0.00003  -0.01191  -0.00140  -0.01331   1.10093
   D42        2.30224  -0.00009  -0.00990  -0.00218  -0.01206   2.29018
   D43        0.20438  -0.00004  -0.00910  -0.00259  -0.01167   0.19271
   D44       -1.90259  -0.00011  -0.01013  -0.00209  -0.01222  -1.91481
   D45       -2.99539  -0.00002  -0.02389  -0.00197  -0.02589  -3.02128
   D46        1.17056   0.00001  -0.02593  -0.00226  -0.02823   1.14233
   D47       -0.91063  -0.00001  -0.02332  -0.00222  -0.02558  -0.93621
   D48        0.02334   0.00008  -0.02587  -0.00122  -0.02709  -0.00375
   D49       -2.09389   0.00011  -0.02792  -0.00151  -0.02943  -2.12332
   D50        2.10811   0.00009  -0.02531  -0.00147  -0.02678   2.08132
   D51        0.13986   0.00000   0.00096  -0.00056   0.00040   0.14026
   D52        3.12315   0.00006   0.00525  -0.00046   0.00480   3.12796
   D53       -2.86218  -0.00009   0.00313  -0.00129   0.00182  -2.86036
   D54        0.12112  -0.00003   0.00742  -0.00119   0.00622   0.12734
   D55       -0.19526   0.00004  -0.00190   0.00027  -0.00165  -0.19691
   D56       -0.28207   0.00004   0.00605   0.00123   0.00733  -0.27474
   D57        1.93171  -0.00003  -0.00234   0.00042  -0.00195   1.92977
   D58        1.84491  -0.00003   0.00561   0.00138   0.00703   1.85194
   D59       -2.31618   0.00004  -0.00145   0.00010  -0.00136  -2.31755
   D60       -2.40299   0.00004   0.00651   0.00106   0.00761  -2.39537
   D61        0.05193  -0.00001  -0.01036  -0.00026  -0.01055   0.04138
   D62        2.03977  -0.00001  -0.00536   0.00084  -0.00436   2.03541
   D63       -2.15653   0.00007   0.00840   0.00281   0.01088  -2.14564
   D64        1.74553   0.00001  -0.00083  -0.00070  -0.00162   1.74391
   D65       -0.38583   0.00003  -0.00208  -0.00108  -0.00321  -0.38904
   D66       -2.42530   0.00001  -0.00175  -0.00130  -0.00310  -2.42840
   D67       -1.17692  -0.00012   0.00581   0.00272   0.00845  -1.16847
   D68        1.73970  -0.00010   0.00524   0.00001   0.00528   1.74498
   D69       -0.07816  -0.00002  -0.00479  -0.00154  -0.00637  -0.08452
   D70       -0.38978  -0.00005   0.00750  -0.00141   0.00617  -0.38361
   D71       -2.42915  -0.00009   0.00530  -0.00084   0.00433  -2.42482
   D72        0.52541   0.00009   0.00344   0.00214   0.00556   0.53097
   D73       -2.46825   0.00004  -0.00064   0.00200   0.00133  -2.46691
   D74       -2.47270   0.00001   0.00955   0.00251   0.01207  -2.46063
   D75        0.81683  -0.00005   0.00547   0.00237   0.00784   0.82467
         Item               Value     Threshold  Converged?
 Maximum Force            0.000633     0.000450     NO 
 RMS     Force            0.000116     0.000300     YES
 Maximum Displacement     0.064618     0.001800     NO 
 RMS     Displacement     0.014340     0.001200     NO 
 Predicted change in Energy=-1.637052D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.026987   -0.472181    0.422419
      2          6           0        0.043765   -0.022820    1.699466
      3          6           0        1.230981    0.001691    2.572040
      4          6           0        2.490284   -0.307795    2.182194
      5          1           0       -0.942621   -0.460223   -0.077886
      6          1           0       -0.878295    0.330120    2.163611
      7          1           0        1.044639    0.327274    3.596564
      8          1           0        3.266701   -0.199835    2.941183
      9          7           0        1.250034   -2.126488   -1.159070
     10          7           0        4.013813   -0.329050    0.080372
     11          6           0        5.195700    0.104780    0.818580
     12          1           0        6.073122   -0.488999    0.527835
     13          1           0        5.049312   -0.007210    1.891221
     14          6           0        4.238573   -0.265362   -1.358664
     15          1           0        3.314313   -0.473889   -1.895613
     16          1           0        5.010205   -0.979742   -1.682813
     17          6           0        0.025668   -2.532144   -1.841136
     18          1           0       -0.279068   -3.546049   -1.544565
     19          1           0        0.177903   -2.542307   -2.929324
     20          1           0        5.432082    1.158340    0.610004
     21          1           0        4.583893    0.737927   -1.646949
     22          1           0       -0.791644   -1.848982   -1.617399
     23          6           0        2.367902   -2.986863   -1.526270
     24          1           0        3.240055   -2.753424   -0.915886
     25          1           0        2.637184   -2.874248   -2.587156
     26          1           0        2.107019   -4.042615   -1.366276
     27          5           0        1.332823   -1.114828   -0.168206
     28          5           0        2.754436   -0.619528    0.666279
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353903   0.000000
     3  C    2.508989   1.473591   0.000000
     4  C    3.031775   2.509919   1.354106   0.000000
     5  H    1.091141   2.079244   3.458326   4.112910   0.000000
     6  H    2.120135   1.090959   2.173413   3.428499   2.377623
     7  H    3.427818   2.173315   1.091044   2.119822   4.250992
     8  H    4.112674   3.458398   2.078710   1.091120   5.186614
     9  N    2.594935   3.748564   4.295427   4.001239   2.958570
    10  N    4.004031   4.298433   3.749927   2.596007   4.960694
    11  C    5.215881   5.228257   4.336385   3.057603   6.229113
    12  H    6.047077   6.159804   5.278813   3.950502   7.041901
    13  H    5.253316   5.009243   3.878562   2.592999   6.323438
    14  C    4.577388   5.196864   4.956547   3.949176   5.340705
    15  H    4.022411   4.881039   4.952410   4.163547   4.628802
    16  H    5.433423   6.084491   5.774904   4.662595   6.187231
    17  C    3.060577   4.339689   5.229649   5.216248   2.887818
    18  H    3.662152   4.800114   5.640314   5.660771   3.480484
    19  H    3.942383   5.271765   6.151903   6.038855   3.704233
    20  H    5.648791   5.622814   4.778773   3.643558   6.612850
    21  H    5.148984   5.691220   5.439111   4.487658   5.868549
    22  H    2.593568   3.877417   5.006736   5.251972   2.078833
    23  C    3.949798   4.959087   5.198095   4.576580   4.409228
    24  H    4.161603   4.951014   4.877773   4.017631   4.843118
    25  H    4.651945   5.764684   6.071716   5.418021   4.993891
    26  H    4.502662   5.460269   5.712634   5.165986   4.877887
    27  B    1.570681   2.518402   2.960732   2.741423   2.369453
    28  B    2.742291   2.961634   2.517688   1.570016   3.774572
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.398132   0.000000
     8  H    4.250466   2.375906   0.000000
     9  N    4.648109   5.355296   4.958933   0.000000
    10  N    5.357901   4.648695   2.959580   3.522140   0.000000
    11  C    6.225214   4.999801   2.884314   4.945497   1.459458
    12  H    7.188109   5.947187   3.712662   5.365556   2.113424
    13  H    5.943443   4.365488   2.077794   5.313204   2.110691
    14  C    6.240461   5.925092   4.408799   3.526329   1.457874
    15  H    5.890814   5.996440   4.844788   2.744964   2.101141
    16  H    7.154379   6.730960   5.002939   3.965882   2.127208
    17  C    5.004768   6.227612   6.230131   1.459055   4.944807
    18  H    5.397622   6.571608   6.625070   2.121770   5.605205
    19  H    5.941749   7.181430   7.034963   2.110964   5.354529
    20  H    6.551374   5.372139   3.459467   5.604396   2.122341
    21  H    6.672493   6.339510   4.864704   4.422388   2.108808
    22  H    4.364863   5.940828   6.322224   2.110811   5.318367
    23  C    5.929199   6.243233   5.341676   1.457638   3.514867
    24  H    5.996028   5.888358   4.625852   2.100565   2.732914
    25  H    6.722823   7.143132   6.173435   2.126677   3.935586
    26  H    6.363412   6.697340   5.887786   2.109241   4.418055
    27  B    3.523391   4.041807   3.774308   1.418493   2.804808
    28  B    4.042347   3.522274   2.369334   2.804649   1.419047
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098624   0.000000
    13  H    1.088361   1.771758   0.000000
    14  C    2.406966   2.640920   3.359418   0.000000
    15  H    3.352807   3.672105   4.191435   1.089061   0.000000
    16  H    2.732684   2.501516   3.704195   1.100376   1.782476
    17  C    6.384096   6.808683   6.748539   4.808290   3.880022
    18  H    6.991858   7.347837   7.260829   5.586282   4.740652
    19  H    6.799422   7.135939   7.307189   4.913298   3.896663
    20  H    1.099713   1.769579   1.773848   2.706851   3.664319
    21  H    2.618017   2.907377   3.645613   1.099519   1.772615
    22  H    6.752737   7.319603   7.058279   5.279950   4.339028
    23  C    4.801356   4.918061   5.267593   3.306671   2.710562
    24  H    3.873274   3.903616   4.323766   2.717268   2.482269
    25  H    5.198043   5.215194   5.839018   3.298474   2.588138
    26  H    5.613771   5.652063   5.962623   4.337191   3.804413
    27  B    4.169293   4.831829   4.390940   3.253024   2.705742
    28  B    2.550997   3.324135   2.672428   2.535447   2.626398
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.223086   0.000000
    18  H    5.880600   1.099464   0.000000
    19  H    5.229393   1.098831   1.770276   0.000000
    20  H    3.163287   6.989784   7.706535   7.336759   0.000000
    21  H    1.770145   5.613242   6.481614   5.640671   2.447450
    22  H    5.866968   1.088470   1.774282   1.772531   7.262236
    23  C    3.321868   2.406651   2.705452   2.638614   5.579926
    24  H    2.620603   3.352214   3.661655   3.670869   4.736584
    25  H    3.168315   2.737443   3.169043   2.505060   5.856198
    26  H    4.232007   2.615155   2.443721   2.900953   6.481641
    27  B    3.979375   2.552672   3.225428   3.315918   4.751509
    28  B    3.276657   4.170301   4.759675   4.823274   3.214618
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.965682   0.000000
    23  C    4.335809   3.359436   0.000000
    24  H    3.811809   4.191030   1.089823   0.000000
    25  H    4.209688   3.707891   1.100305   1.780785   0.000000
    26  H    5.391406   3.643807   1.099213   1.774440   1.771074
    27  B    4.023536   2.674416   2.533820   2.623273   3.263163
    28  B    3.246632   4.393339   3.249763   2.700479   3.960095
                   26         27         28
    26  H    0.000000
    27  B    3.256791   0.000000
    28  B    4.033355   1.721242   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.378840    1.603845    0.631235
      2          6           0        0.657273    2.710502    0.335085
      3          6           0       -0.656706    2.710129   -0.331945
      4          6           0       -1.377210    1.603592   -0.632034
      5          1           0        2.353064    1.775136    1.091815
      6          1           0        1.057801    3.698532    0.566526
      7          1           0       -1.059563    3.698222   -0.559443
      8          1           0       -2.352255    1.776703   -1.090143
      9          7           0        1.755747   -0.839546   -0.157098
     10          7           0       -1.753113   -0.843612    0.148441
     11          6           0       -3.189363   -0.802638   -0.107535
     12          1           0       -3.517227   -1.717050   -0.620692
     13          1           0       -3.450891    0.050005   -0.731341
     14          6           0       -1.386950   -2.032961    0.907895
     15          1           0       -0.337460   -1.989982    1.195607
     16          1           0       -1.563304   -2.954308    0.332703
     17          6           0        3.191316   -0.804732    0.101307
     18          1           0        3.764310   -0.755980   -0.835775
     19          1           0        3.508142   -1.714054    0.630631
     20          1           0       -3.760016   -0.733143    0.829959
     21          1           0       -1.991211   -2.101873    1.823899
     22          1           0        3.458261    0.055911    0.711882
     23          6           0        1.382491   -2.037556   -0.898827
     24          1           0        0.334589   -1.987417   -1.193955
     25          1           0        1.540234   -2.950122   -0.304678
     26          1           0        1.993218   -2.130669   -1.808009
     27          5           0        0.847839    0.206145    0.150075
     28          5           0       -0.846694    0.206079   -0.151970
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0146368      0.8402710      0.5048594
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.6616010965 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989137.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750178121     A.U. after   10 cycles
             Convg  =    0.5514D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001779    0.000128294   -0.000264377
      2        6           0.000214751   -0.000003648    0.000117484
      3        6          -0.000140701    0.000018881   -0.000038061
      4        6           0.000040698    0.000017768    0.000157658
      5        1          -0.000031223    0.000017804    0.000094724
      6        1          -0.000025580   -0.000021290   -0.000019223
      7        1           0.000017829   -0.000038665   -0.000017764
      8        1          -0.000036869   -0.000034409    0.000013975
      9        7           0.000220622    0.000617505    0.000276229
     10        7          -0.000443416    0.000240345    0.000534702
     11        6           0.000073414    0.000339729    0.000111535
     12        1          -0.000186015   -0.000274903   -0.000218647
     13        1          -0.000030009    0.000004340    0.000000035
     14        6           0.000142124    0.000058619   -0.000126861
     15        1           0.000028149   -0.000007856    0.000032750
     16        1          -0.000076598    0.000117527    0.000212099
     17        6          -0.000101133    0.000043273   -0.000027391
     18        1           0.000032665   -0.000019742   -0.000021231
     19        1          -0.000001474    0.000023640    0.000008703
     20        1          -0.000004741   -0.000081172   -0.000045170
     21        1          -0.000033345   -0.000119404    0.000034190
     22        1           0.000047020   -0.000074918    0.000049436
     23        6           0.000742962    0.000160391    0.000163943
     24        1          -0.000444020   -0.000305485   -0.000155771
     25        1          -0.000350641   -0.000235002   -0.000048852
     26        1           0.000028620    0.000075062    0.000003288
     27        5          -0.000231527   -0.000617761   -0.000075965
     28        5           0.000546662   -0.000028924   -0.000751437
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000751437 RMS     0.000221438

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000568124 RMS     0.000098450
 Search for a local minimum.
 Step number  40 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
                                                     34   35   36   37   38
                                                     39   40
 DE= -5.11D-05 DEPred=-1.64D-05 R= 3.12D+00
 SS=  1.41D+00  RLast= 1.99D-01 DXNew= 5.0454D+00 5.9659D-01
 Trust test= 3.12D+00 RLast= 1.99D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1  0
     Eigenvalues ---    0.00093   0.00140   0.00157   0.00271   0.00380
     Eigenvalues ---    0.00951   0.01046   0.01226   0.01388   0.01430
     Eigenvalues ---    0.01698   0.01918   0.01970   0.02036   0.02239
     Eigenvalues ---    0.02487   0.02912   0.03300   0.04176   0.04924
     Eigenvalues ---    0.05785   0.05945   0.06892   0.07038   0.07249
     Eigenvalues ---    0.07351   0.07622   0.08432   0.09203   0.09601
     Eigenvalues ---    0.09910   0.11246   0.11646   0.11853   0.13562
     Eigenvalues ---    0.13878   0.15765   0.15919   0.16007   0.16035
     Eigenvalues ---    0.16053   0.16273   0.16354   0.17824   0.18513
     Eigenvalues ---    0.19157   0.20444   0.21913   0.22451   0.23683
     Eigenvalues ---    0.25032   0.25474   0.28110   0.29904   0.31116
     Eigenvalues ---    0.31542   0.31854   0.31910   0.31993   0.32507
     Eigenvalues ---    0.33372   0.35005   0.35017   0.35431   0.35552
     Eigenvalues ---    0.35718   0.36162   0.36742   0.37227   0.37253
     Eigenvalues ---    0.37541   0.38161   0.39149   0.40322   0.42365
     Eigenvalues ---    0.45926   0.55118   0.58066
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-3.34350947D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.06344   -1.62148   -0.57860    1.91666   -0.78003
 Iteration  1 RMS(Cart)=  0.01028449 RMS(Int)=  0.00007504
 Iteration  2 RMS(Cart)=  0.00007269 RMS(Int)=  0.00003111
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00003111
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55851   0.00003   0.00023  -0.00025  -0.00001   2.55849
    R2        2.06196  -0.00002  -0.00017   0.00003  -0.00014   2.06181
    R3        2.96816  -0.00001   0.00034   0.00052   0.00086   2.96902
    R4        2.78468  -0.00015  -0.00110   0.00043  -0.00066   2.78402
    R5        2.06161   0.00001   0.00007  -0.00004   0.00003   2.06165
    R6        2.55889  -0.00003   0.00006  -0.00028  -0.00022   2.55867
    R7        2.06178  -0.00003  -0.00007   0.00000  -0.00007   2.06171
    R8        2.06192  -0.00002   0.00009   0.00004   0.00012   2.06204
    R9        2.96690   0.00015   0.00079   0.00017   0.00096   2.96786
   R10        2.75721   0.00002   0.00025   0.00004   0.00029   2.75751
   R11        2.75454   0.00005   0.00086  -0.00045   0.00043   2.75496
   R12        2.68056  -0.00050  -0.00114   0.00041  -0.00072   2.67985
   R13        2.75798  -0.00004  -0.00020   0.00006  -0.00020   2.75778
   R14        2.75498  -0.00006  -0.00040   0.00025  -0.00021   2.75477
   R15        2.68161  -0.00057  -0.00122  -0.00019  -0.00143   2.68018
   R16        2.07610   0.00015   0.00079  -0.00053   0.00027   2.07637
   R17        2.05671   0.00000  -0.00026   0.00018  -0.00008   2.05662
   R18        2.07816  -0.00007  -0.00020  -0.00005  -0.00025   2.07791
   R19        9.29379  -0.00029   0.00942   0.00280   0.01219   9.30598
   R20        7.37676   0.00014  -0.00203   0.00313   0.00118   7.37794
   R21        2.05803  -0.00004  -0.00015   0.00024   0.00009   2.05812
   R22        2.07941  -0.00014  -0.00026  -0.00009  -0.00039   2.07902
   R23        2.07779  -0.00013   0.00000   0.00006   0.00006   2.07785
   R24        5.98725   0.00019   0.09438   0.00805   0.10238   6.08963
   R25        2.07769   0.00000  -0.00004   0.00001  -0.00004   2.07765
   R26        2.07649  -0.00001   0.00004   0.00007   0.00011   2.07660
   R27        2.05691  -0.00007  -0.00023  -0.00002  -0.00025   2.05666
   R28        2.05947  -0.00038   0.00021  -0.00052  -0.00024   2.05923
   R29        2.07928  -0.00012  -0.00021   0.00002  -0.00013   2.07915
   R30        2.07721  -0.00008  -0.00016   0.00018   0.00002   2.07723
   R31        3.25268   0.00007   0.00141  -0.00039   0.00102   3.25369
    A1        2.02624  -0.00008  -0.00080   0.00015  -0.00064   2.02560
    A2        2.07166  -0.00005  -0.00054   0.00018  -0.00037   2.07128
    A3        2.17834   0.00012   0.00121  -0.00028   0.00094   2.17928
    A4        2.18222   0.00008  -0.00014  -0.00002  -0.00017   2.18205
    A5        2.09231  -0.00008  -0.00064   0.00016  -0.00048   2.09184
    A6        2.00824  -0.00001   0.00083  -0.00019   0.00064   2.00888
    A7        2.18337   0.00000  -0.00063  -0.00004  -0.00068   2.18270
    A8        2.00799   0.00002   0.00098  -0.00017   0.00082   2.00881
    A9        2.09138  -0.00002  -0.00039   0.00022  -0.00017   2.09121
   A10        2.02515  -0.00003  -0.00100   0.00046  -0.00054   2.02461
   A11        2.07125  -0.00001   0.00142  -0.00044   0.00097   2.07223
   A12        2.17920   0.00003  -0.00029   0.00002  -0.00026   2.17894
   A13        1.94086  -0.00006  -0.00133  -0.00017  -0.00153   1.93934
   A14        2.18194  -0.00005  -0.00045   0.00021  -0.00027   2.18167
   A15        2.15577   0.00010   0.00160  -0.00016   0.00150   2.15727
   A16        1.94061  -0.00008  -0.00103   0.00021  -0.00078   1.93983
   A17        2.17815   0.00022   0.00150  -0.00011   0.00139   2.17954
   A18        2.15714  -0.00014   0.00021   0.00011   0.00028   2.15742
   A19        1.93076  -0.00013  -0.00138  -0.00073  -0.00214   1.92862
   A20        1.93799  -0.00001   0.00005   0.00037   0.00041   1.93839
   A21        1.94219   0.00005   0.00008  -0.00042  -0.00030   1.94189
   A22        1.88876   0.00005   0.00029   0.00056   0.00086   1.88962
   A23        1.87122   0.00004   0.00032   0.00039   0.00071   1.87193
   A24        1.89064   0.00001   0.00069  -0.00012   0.00056   1.89120
   A25        1.35240   0.00015   0.00456   0.00109   0.00571   1.35812
   A26        1.40176   0.00015   0.00599   0.00170   0.00771   1.40947
   A27        1.92566   0.00002   0.00023   0.00012   0.00032   1.92598
   A28        1.95037  -0.00007  -0.00112  -0.00072  -0.00192   1.94845
   A29        1.92526   0.00000   0.00023   0.00056   0.00086   1.92612
   A30        1.90242  -0.00002   0.00113  -0.00023   0.00095   1.90337
   A31        1.88808   0.00001   0.00022   0.00009   0.00031   1.88838
   A32        1.87017   0.00006  -0.00066   0.00019  -0.00046   1.86971
   A33        1.51783   0.00005  -0.01052  -0.00109  -0.01164   1.50619
   A34        1.94215  -0.00002  -0.00066  -0.00004  -0.00070   1.94145
   A35        1.92757   0.00000   0.00025   0.00013   0.00038   1.92795
   A36        1.93854  -0.00002   0.00033  -0.00007   0.00026   1.93880
   A37        1.87234   0.00000  -0.00019   0.00006  -0.00013   1.87221
   A38        1.89149   0.00001  -0.00030  -0.00005  -0.00035   1.89114
   A39        1.88956   0.00003   0.00058  -0.00002   0.00056   1.89012
   A40        1.74444  -0.00010  -0.00321  -0.00122  -0.00448   1.73996
   A41        1.92432  -0.00004   0.00002   0.00025   0.00029   1.92461
   A42        1.94998  -0.00004  -0.00087  -0.00046  -0.00131   1.94867
   A43        1.92648   0.00006  -0.00097   0.00073  -0.00031   1.92617
   A44        1.73791   0.00009   0.02024   0.00246   0.02278   1.76069
   A45        2.22160   0.00002  -0.01304  -0.00082  -0.01395   2.20766
   A46        1.89889   0.00013   0.00170   0.00078   0.00249   1.90138
   A47        1.89035  -0.00008   0.00054  -0.00068  -0.00011   1.89024
   A48        1.87206  -0.00004  -0.00035  -0.00065  -0.00101   1.87104
   A49        1.54009  -0.00016  -0.01816  -0.00214  -0.02022   1.51986
   A50        2.10128   0.00003  -0.00098   0.00024  -0.00075   2.10053
   A51        1.96775  -0.00001  -0.00045  -0.00064  -0.00111   1.96664
   A52        2.20445  -0.00001   0.00127   0.00046   0.00179   2.20624
   A53        2.10288  -0.00014  -0.00078  -0.00015  -0.00093   2.10196
   A54        1.96740  -0.00006  -0.00277   0.00044  -0.00234   1.96506
   A55        2.20399   0.00020   0.00391  -0.00059   0.00332   2.20731
    D1        3.10087  -0.00003   0.00132  -0.00094   0.00037   3.10124
    D2       -0.00826   0.00000  -0.00040   0.00107   0.00067  -0.00759
    D3        0.07958   0.00003   0.00230  -0.00141   0.00088   0.08047
    D4       -3.02954   0.00005   0.00059   0.00060   0.00118  -3.02836
    D5        2.61304  -0.00003  -0.00768   0.00069  -0.00699   2.60605
    D6       -0.38849  -0.00010  -0.00685   0.00017  -0.00669  -0.39518
    D7       -0.39690   0.00005  -0.00643   0.00014  -0.00630  -0.40320
    D8        2.88476  -0.00002  -0.00561  -0.00039  -0.00600   2.87877
    D9        0.10933   0.00004   0.00291   0.00165   0.00456   0.11389
   D10       -3.06440   0.00004   0.00173   0.00199   0.00372  -3.06068
   D11       -3.06334   0.00001   0.00452  -0.00027   0.00425  -3.05909
   D12        0.04611   0.00001   0.00335   0.00007   0.00342   0.04953
   D13        3.09875   0.00000  -0.00120   0.00012  -0.00108   3.09767
   D14        0.08270  -0.00001  -0.00219  -0.00029  -0.00248   0.08022
   D15       -0.00928   0.00000   0.00000  -0.00023  -0.00023  -0.00951
   D16       -3.02533  -0.00001  -0.00099  -0.00064  -0.00163  -3.02696
   D17        2.61595   0.00000   0.00082  -0.00345  -0.00263   2.61331
   D18       -0.39127  -0.00005  -0.00225  -0.00111  -0.00336  -0.39463
   D19       -0.38810  -0.00001  -0.00023  -0.00392  -0.00416  -0.39226
   D20        2.88787  -0.00006  -0.00329  -0.00159  -0.00488   2.88299
   D21        1.09872  -0.00005  -0.01350  -0.00171  -0.01521   1.08351
   D22       -0.97877  -0.00005  -0.01300  -0.00184  -0.01483  -0.99361
   D23       -3.07550  -0.00007  -0.01411  -0.00185  -0.01596  -3.09146
   D24       -1.94256  -0.00002  -0.01170  -0.00040  -0.01210  -1.95465
   D25        2.26313  -0.00002  -0.01120  -0.00053  -0.01173   2.25141
   D26        0.16640  -0.00004  -0.01231  -0.00054  -0.01285   0.15355
   D27        2.97902   0.00002   0.00521   0.00090   0.00611   2.98513
   D28       -3.01550   0.00010  -0.01404  -0.00030  -0.01434  -3.02985
   D29        1.15379  -0.00002  -0.01564  -0.00116  -0.01682   1.13697
   D30       -0.92768   0.00001  -0.01398  -0.00053  -0.01450  -0.94218
   D31       -0.26111  -0.00002   0.00331  -0.00037   0.00294  -0.25817
   D32        0.02756   0.00005  -0.01595  -0.00157  -0.01752   0.01004
   D33       -2.08633  -0.00006  -0.01754  -0.00243  -0.02000  -2.10633
   D34        2.11538  -0.00003  -0.01588  -0.00179  -0.01767   2.09771
   D35        0.15060  -0.00003  -0.00055  -0.00161  -0.00217   0.14844
   D36        3.13174   0.00005  -0.00168  -0.00111  -0.00280   3.12894
   D37       -2.87876   0.00001   0.00164  -0.00014   0.00150  -2.87726
   D38        0.10237   0.00010   0.00051   0.00036   0.00086   0.10324
   D39       -0.97727  -0.00001  -0.00917  -0.00430  -0.01346  -0.99073
   D40       -3.07474   0.00002  -0.00865  -0.00476  -0.01339  -3.08813
   D41        1.10093  -0.00001  -0.00962  -0.00456  -0.01417   1.08676
   D42        2.29018  -0.00006  -0.01528  -0.00605  -0.02133   2.26885
   D43        0.19271  -0.00003  -0.01476  -0.00651  -0.02126   0.17145
   D44       -1.91481  -0.00007  -0.01573  -0.00632  -0.02204  -1.93685
   D45       -3.02128  -0.00003  -0.01385  -0.00104  -0.01495  -3.03623
   D46        1.14233   0.00002  -0.01469  -0.00035  -0.01507   1.12726
   D47       -0.93621   0.00000  -0.01329  -0.00050  -0.01382  -0.95003
   D48       -0.00375   0.00005  -0.00775   0.00066  -0.00710  -0.01086
   D49       -2.12332   0.00010  -0.00859   0.00136  -0.00723  -2.13055
   D50        2.08132   0.00008  -0.00719   0.00121  -0.00598   2.07535
   D51        0.14026   0.00000   0.00124   0.00010   0.00136   0.14161
   D52        3.12796   0.00002   0.00412  -0.00248   0.00166   3.12961
   D53       -2.86036  -0.00007  -0.00551  -0.00187  -0.00740  -2.86776
   D54        0.12734  -0.00005  -0.00263  -0.00445  -0.00710   0.12024
   D55       -0.19691   0.00006   0.00052   0.00208   0.00265  -0.19426
   D56       -0.27474   0.00005   0.00594   0.00262   0.00861  -0.26614
   D57        1.92977   0.00000  -0.00008   0.00244   0.00238   1.93215
   D58        1.85194  -0.00001   0.00533   0.00299   0.00833   1.86027
   D59       -2.31755   0.00005   0.00104   0.00278   0.00385  -2.31370
   D60       -2.39537   0.00004   0.00645   0.00333   0.00980  -2.38557
   D61        0.04138   0.00005  -0.00903  -0.00347  -0.01245   0.02893
   D62        2.03541   0.00001  -0.00524  -0.00362  -0.00887   2.02654
   D63       -2.14564   0.00005   0.00556  -0.00264   0.00288  -2.14277
   D64        1.74391   0.00004   0.00054   0.00139   0.00180   1.74571
   D65       -0.38904   0.00007   0.00020   0.00187   0.00201  -0.38703
   D66       -2.42840   0.00004  -0.00029   0.00178   0.00141  -2.42699
   D67       -1.16847  -0.00012   0.00213  -0.00079   0.00136  -1.16712
   D68        1.74498  -0.00009   0.00172  -0.00021   0.00157   1.74654
   D69       -0.08452  -0.00001  -0.00374   0.00014  -0.00353  -0.08805
   D70       -0.38361  -0.00011   0.00109  -0.00076   0.00036  -0.38325
   D71       -2.42482  -0.00006  -0.00024  -0.00001  -0.00026  -2.42509
   D72        0.53097   0.00010   0.00628   0.00110   0.00737   0.53834
   D73       -2.46691   0.00008   0.00348   0.00354   0.00703  -2.45989
   D74       -2.46063   0.00002   0.00740   0.00057   0.00796  -2.45267
   D75        0.82467   0.00001   0.00461   0.00301   0.00762   0.83229
         Item               Value     Threshold  Converged?
 Maximum Force            0.000568     0.000450     NO 
 RMS     Force            0.000098     0.000300     YES
 Maximum Displacement     0.043278     0.001800     NO 
 RMS     Displacement     0.010287     0.001200     NO 
 Predicted change in Energy=-1.014133D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.029497   -0.467201    0.417787
      2          6           0        0.045456   -0.022729    1.696546
      3          6           0        1.230956   -0.005845    2.571040
      4          6           0        2.490213   -0.313697    2.180163
      5          1           0       -0.939274   -0.449305   -0.083797
      6          1           0       -0.876549    0.331384    2.159949
      7          1           0        1.044220    0.312892    3.597606
      8          1           0        3.265770   -0.211154    2.940874
      9          7           0        1.248593   -2.126779   -1.160445
     10          7           0        4.015461   -0.321385    0.080582
     11          6           0        5.196374    0.110320    0.821381
     12          1           0        6.069038   -0.495882    0.541624
     13          1           0        5.042570    0.012087    1.894287
     14          6           0        4.244926   -0.258647   -1.357639
     15          1           0        3.325573   -0.480206   -1.897885
     16          1           0        5.026936   -0.964490   -1.674846
     17          6           0        0.021973   -2.532755   -1.838589
     18          1           0       -0.275539   -3.550532   -1.548082
     19          1           0        0.167456   -2.533775   -2.927806
     20          1           0        5.443689    1.158936    0.601560
     21          1           0        4.579835    0.747593   -1.648031
     22          1           0       -0.797478   -1.856044   -1.603981
     23          6           0        2.362653   -2.992723   -1.527027
     24          1           0        3.241576   -2.750230   -0.930260
     25          1           0        2.617352   -2.897150   -2.593102
     26          1           0        2.103552   -4.045836   -1.347820
     27          5           0        1.334438   -1.113457   -0.172086
     28          5           0        2.756501   -0.617837    0.662554
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353896   0.000000
     3  C    2.508556   1.473240   0.000000
     4  C    3.030620   2.509061   1.353989   0.000000
     5  H    1.091065   2.078769   3.457558   4.111604   0.000000
     6  H    2.119856   1.090977   2.173545   3.428065   2.376511
     7  H    3.427748   2.173523   1.091009   2.119588   4.250637
     8  H    4.111568   3.457497   2.078317   1.091185   5.185339
     9  N    2.594458   3.746594   4.292162   3.998569   2.959705
    10  N    4.002858   4.296682   3.749055   2.595126   4.959110
    11  C    5.214694   5.226430   4.335821   3.057676   6.227254
    12  H    6.040879   6.151526   5.269318   3.940303   7.036317
    13  H    5.247921   5.001146   3.871268   2.588896   6.317290
    14  C    4.578807   5.198005   4.958068   3.949441   5.341811
    15  H    4.028228   4.887575   4.958198   4.166056   4.634737
    16  H    5.440663   6.088378   5.775467   4.660428   6.196169
    17  C    3.059053   4.335662   5.224150   5.212178   2.888608
    18  H    3.669417   4.803753   5.639282   5.659178   3.493177
    19  H    3.934812   5.263541   6.144816   6.034508   3.695707
    20  H    5.656109   5.633493   4.794026   3.658367   6.618033
    21  H    5.142850   5.686843   5.439046   4.488644   5.860030
    22  H    2.588498   3.868470   4.996857   5.244759   2.076049
    23  C    3.950212   4.957992   5.195799   4.575665   4.410737
    24  H    4.164961   4.955255   4.881940   4.021936   4.846674
    25  H    4.654793   5.768711   6.078659   5.429038   4.993810
    26  H    4.497299   5.448790   5.695648   5.150246   4.877661
    27  B    1.571136   2.518521   2.960110   2.740166   2.370370
    28  B    2.742108   2.961935   2.518757   1.570524   3.774148
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.399282   0.000000
     8  H    4.250059   2.375122   0.000000
     9  N    4.645839   5.350964   4.955749   0.000000
    10  N    5.355524   4.647583   2.958962   3.529186   0.000000
    11  C    6.222622   4.998884   2.884931   4.951487   1.459352
    12  H    7.179452   5.936492   3.700781   5.365963   2.111917
    13  H    5.933675   4.356441   2.074174   5.319812   2.110849
    14  C    6.241079   5.926688   4.408879   3.536497   1.457762
    15  H    5.897672   6.002832   4.846602   2.751158   2.101309
    16  H    7.157939   6.729969   4.997408   3.986402   2.125605
    17  C    4.999894   6.220523   6.225377   1.459209   4.951901
    18  H    5.401850   6.568555   6.621408   2.121394   5.611828
    19  H    5.931638   7.173090   7.031040   2.111413   5.362108
    20  H    6.561923   5.389565   3.477480   5.612434   2.121934
    21  H    6.666789   6.340840   4.868677   4.426842   2.109345
    22  H    4.354109   5.928967   6.314377   2.111026   5.325159
    23  C    5.927555   6.239168   5.339933   1.457864   3.528771
    24  H    6.000391   5.891744   4.629597   2.100870   2.742259
    25  H    6.724751   7.148704   6.185459   2.125906   3.967097
    26  H    6.351811   6.676670   5.869278   2.109228   4.423490
    27  B    3.523410   4.040950   3.772892   1.418114   2.806974
    28  B    4.042557   3.523165   2.369701   2.806069   1.418293
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098767   0.000000
    13  H    1.088317   1.772391   0.000000
    14  C    2.406142   2.644025   3.359250   0.000000
    15  H    3.353061   3.671247   4.191778   1.089111   0.000000
    16  H    2.723063   2.493654   3.700360   1.100171   1.782951
    17  C    6.390283   6.810380   6.754034   4.820395   3.889762
    18  H    6.997001   7.345163   7.268042   5.595300   4.745237
    19  H    6.807177   7.142733   7.314419   4.926194   3.905328
    20  H    1.099582   1.770050   1.774064   2.699081   3.663390
    21  H    2.623782   2.925500   3.647343   1.099550   1.772876
    22  H    6.758346   7.321388   7.059317   5.295111   4.356474
    23  C    4.813925   4.924513   5.283581   3.323675   2.716154
    24  H    3.882297   3.904238   4.341894   2.719807   2.469081
    25  H    5.230193   5.244686   5.872138   3.337224   2.612761
    26  H    5.616459   5.647765   5.967899   4.350675   3.809150
    27  B    4.171230   4.827756   4.391696   3.256866   2.709983
    28  B    2.551160   3.316987   2.672093   2.534878   2.626525
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.247468   0.000000
    18  H    5.900841   1.099445   0.000000
    19  H    5.258052   1.098890   1.770220   0.000000
    20  H    3.140803   6.998422   7.714248   7.343785   0.000000
    21  H    1.769703   5.618817   6.485255   5.645732   2.444608
    22  H    5.892682   1.088338   1.773932   1.772830   7.273698
    23  C    3.351714   2.405706   2.696599   2.644183   5.591059
    24  H    2.632639   3.352342   3.659547   3.672500   4.741029
    25  H    3.222493   2.727282   3.144486   2.499212   5.886075
    26  H    4.260025   2.619778   2.438340   2.920814   6.484308
    27  B    3.989364   2.552294   3.228734   3.312573   4.759017
    28  B    3.276963   4.171364   4.762445   4.823345   3.222052
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.974644   0.000000
    23  C    4.349770   3.359224   0.000000
    24  H    3.813253   4.191351   1.089697   0.000000
    25  H    4.246016   3.704501   1.100237   1.782213   0.000000
    26  H    5.403616   3.643732   1.099225   1.774274   1.770366
    27  B    4.021757   2.673355   2.534705   2.625077   3.269365
    28  B    3.244650   4.393303   3.254146   2.705449   3.976673
                   26         27         28
    26  H    0.000000
    27  B    3.251574   0.000000
    28  B    4.027297   1.721781   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.379605    1.597742    0.638829
      2          6           0        0.662936    2.706255    0.337800
      3          6           0       -0.646404    2.708994   -0.337519
      4          6           0       -1.369356    1.604042   -0.637035
      5          1           0        2.350974    1.767195    1.105896
      6          1           0        1.065175    3.693069    0.571540
      7          1           0       -1.044310    3.697534   -0.571530
      8          1           0       -2.341165    1.779518   -1.101234
      9          7           0        1.756040   -0.843174   -0.155802
     10          7           0       -1.759741   -0.837385    0.151452
     11          6           0       -3.194952   -0.791285   -0.108840
     12          1           0       -3.519417   -1.697961   -0.637942
     13          1           0       -3.454153    0.071340   -0.719682
     14          6           0       -1.400677   -2.030316    0.908458
     15          1           0       -0.348279   -1.999531    1.187160
     16          1           0       -1.593394   -2.948593    0.333999
     17          6           0        3.191825   -0.807597    0.102168
     18          1           0        3.764148   -0.769546   -0.835796
     19          1           0        3.507915   -1.711796    0.640751
     20          1           0       -3.768529   -0.737337    0.827740
     21          1           0       -1.998074   -2.093148    1.829424
     22          1           0        3.460334    0.059306    0.702884
     23          6           0        1.386113   -2.039237   -0.902767
     24          1           0        0.334590   -1.997568   -1.185612
     25          1           0        1.562540   -2.954067   -0.317549
     26          1           0        1.987296   -2.118793   -1.819580
     27          5           0        0.847970    0.201337    0.153150
     28          5           0       -0.846825    0.205200   -0.150468
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0156656      0.8377901      0.5047015
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.4993781093 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989123.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750201411     A.U. after   10 cycles
             Convg  =    0.3419D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000106582    0.000095579   -0.000116533
      2        6          -0.000039626   -0.000048906   -0.000007161
      3        6           0.000033866    0.000069740    0.000016965
      4        6           0.000136169    0.000040990    0.000195361
      5        1          -0.000020111   -0.000003229    0.000007774
      6        1           0.000004732   -0.000002252    0.000012067
      7        1          -0.000025825   -0.000007560   -0.000019798
      8        1          -0.000040456   -0.000078605   -0.000016661
      9        7           0.000148018    0.000225771    0.000028693
     10        7          -0.000305794    0.000210980    0.000228167
     11        6           0.000050593    0.000091876   -0.000009412
     12        1          -0.000053746   -0.000086936   -0.000081799
     13        1          -0.000015098    0.000022184   -0.000030644
     14        6           0.000093586    0.000035144   -0.000085235
     15        1           0.000048534   -0.000006753    0.000051530
     16        1          -0.000070854   -0.000004877    0.000021308
     17        6          -0.000055315    0.000019185    0.000024475
     18        1           0.000015187   -0.000011949   -0.000000228
     19        1           0.000011231    0.000009644    0.000018204
     20        1          -0.000013182   -0.000042820   -0.000015205
     21        1          -0.000041144   -0.000094596    0.000069543
     22        1           0.000032174   -0.000022528    0.000022051
     23        6           0.000473847    0.000337641    0.000185260
     24        1          -0.000341572   -0.000249528   -0.000186721
     25        1          -0.000126984   -0.000113081    0.000013171
     26        1           0.000038626    0.000020309    0.000026398
     27        5          -0.000111453   -0.000277352   -0.000037554
     28        5           0.000068018   -0.000128073   -0.000314017
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000473847 RMS     0.000123806

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000310884 RMS     0.000055469
 Search for a local minimum.
 Step number  41 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35   36   37   38   39
                                                     40   41
 DE= -2.33D-05 DEPred=-1.01D-06 R= 2.30D+01
 SS=  1.41D+00  RLast= 1.38D-01 DXNew= 5.0454D+00 4.1254D-01
 Trust test= 2.30D+01 RLast= 1.38D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0  1
 ITU=  0
     Eigenvalues ---    0.00099   0.00135   0.00147   0.00265   0.00378
     Eigenvalues ---    0.00944   0.01046   0.01113   0.01308   0.01409
     Eigenvalues ---    0.01677   0.01918   0.01979   0.02035   0.02242
     Eigenvalues ---    0.02494   0.02933   0.03347   0.04012   0.04876
     Eigenvalues ---    0.05511   0.05805   0.06826   0.07076   0.07249
     Eigenvalues ---    0.07343   0.07521   0.08369   0.09212   0.09608
     Eigenvalues ---    0.09903   0.11223   0.11621   0.11843   0.13550
     Eigenvalues ---    0.13855   0.15455   0.15922   0.16009   0.16023
     Eigenvalues ---    0.16053   0.16263   0.16317   0.17721   0.18387
     Eigenvalues ---    0.19111   0.20449   0.21874   0.22177   0.22635
     Eigenvalues ---    0.24935   0.25470   0.28114   0.28810   0.30621
     Eigenvalues ---    0.31145   0.31817   0.31879   0.31923   0.32421
     Eigenvalues ---    0.33329   0.34996   0.35017   0.35415   0.35554
     Eigenvalues ---    0.35684   0.36142   0.36731   0.37221   0.37263
     Eigenvalues ---    0.37530   0.38131   0.39077   0.40321   0.42419
     Eigenvalues ---    0.43911   0.49779   0.56924
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-1.22323908D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.58917   -0.47847   -1.14709    1.89067   -0.85428
 Iteration  1 RMS(Cart)=  0.00501946 RMS(Int)=  0.00005751
 Iteration  2 RMS(Cart)=  0.00001949 RMS(Int)=  0.00005488
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005488
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55849   0.00002   0.00026  -0.00024   0.00003   2.55852
    R2        2.06181   0.00001  -0.00002   0.00004   0.00002   2.06183
    R3        2.96902  -0.00007   0.00020  -0.00034  -0.00014   2.96887
    R4        2.78402   0.00004  -0.00021   0.00030   0.00010   2.78412
    R5        2.06165   0.00000   0.00003  -0.00001   0.00002   2.06167
    R6        2.55867   0.00002  -0.00016   0.00016   0.00000   2.55867
    R7        2.06171  -0.00002  -0.00007   0.00004  -0.00004   2.06167
    R8        2.06204  -0.00005  -0.00005  -0.00003  -0.00007   2.06197
    R9        2.96786   0.00013   0.00076   0.00019   0.00094   2.96880
   R10        2.75751  -0.00003   0.00018  -0.00001   0.00018   2.75768
   R11        2.75496  -0.00004   0.00009   0.00004   0.00015   2.75511
   R12        2.67985  -0.00024  -0.00078   0.00004  -0.00072   2.67913
   R13        2.75778  -0.00002  -0.00035   0.00017  -0.00015   2.75762
   R14        2.75477  -0.00004   0.00008   0.00009   0.00016   2.75493
   R15        2.68018  -0.00021  -0.00128   0.00019  -0.00106   2.67912
   R16        2.07637   0.00007   0.00018   0.00018   0.00038   2.07674
   R17        2.05662  -0.00003   0.00002  -0.00014  -0.00012   2.05650
   R18        2.07791  -0.00004  -0.00020   0.00001  -0.00019   2.07772
   R19        9.30598  -0.00022   0.00339  -0.00142   0.00226   9.30824
   R20        7.37794   0.00013   0.00489  -0.00306   0.00152   7.37946
   R21        2.05812  -0.00007  -0.00014  -0.00003  -0.00017   2.05795
   R22        2.07902  -0.00003  -0.00035   0.00027  -0.00011   2.07891
   R23        2.07785  -0.00012  -0.00034   0.00000  -0.00034   2.07751
   R24        6.08963   0.00000   0.02032  -0.00039   0.01993   6.10956
   R25        2.07765   0.00001   0.00002  -0.00005  -0.00003   2.07762
   R26        2.07660  -0.00002  -0.00003   0.00003   0.00000   2.07660
   R27        2.05666  -0.00003  -0.00023   0.00011  -0.00012   2.05654
   R28        2.05923  -0.00031  -0.00096   0.00009  -0.00116   2.05807
   R29        2.07915  -0.00007  -0.00013   0.00000  -0.00013   2.07901
   R30        2.07723  -0.00002  -0.00003   0.00011   0.00008   2.07731
   R31        3.25369  -0.00005   0.00008  -0.00048  -0.00039   3.25330
    A1        2.02560  -0.00002  -0.00037   0.00013  -0.00024   2.02536
    A2        2.07128   0.00001  -0.00031  -0.00005  -0.00038   2.07091
    A3        2.17928   0.00001   0.00054  -0.00003   0.00051   2.17979
    A4        2.18205   0.00003   0.00020   0.00001   0.00021   2.18226
    A5        2.09184   0.00000  -0.00027   0.00007  -0.00020   2.09163
    A6        2.00888  -0.00003   0.00007  -0.00007   0.00000   2.00888
    A7        2.18270  -0.00001  -0.00035  -0.00002  -0.00036   2.18233
    A8        2.00881  -0.00002   0.00021  -0.00015   0.00006   2.00887
    A9        2.09121   0.00003   0.00013   0.00020   0.00032   2.09154
   A10        2.02461   0.00004   0.00017   0.00022   0.00039   2.02500
   A11        2.07223  -0.00009  -0.00013  -0.00038  -0.00052   2.07170
   A12        2.17894   0.00005   0.00007   0.00026   0.00033   2.17927
   A13        1.93934   0.00001  -0.00076   0.00040  -0.00037   1.93897
   A14        2.18167  -0.00008  -0.00041  -0.00023  -0.00064   2.18103
   A15        2.15727   0.00007   0.00093  -0.00015   0.00078   2.15805
   A16        1.93983  -0.00010  -0.00028  -0.00039  -0.00068   1.93914
   A17        2.17954   0.00012   0.00140   0.00016   0.00156   2.18110
   A18        2.15742  -0.00002  -0.00043   0.00040  -0.00009   2.15733
   A19        1.92862   0.00000  -0.00095   0.00035  -0.00059   1.92803
   A20        1.93839  -0.00004   0.00015  -0.00003   0.00010   1.93849
   A21        1.94189   0.00002  -0.00016  -0.00027  -0.00042   1.94146
   A22        1.88962   0.00002   0.00052   0.00011   0.00062   1.89024
   A23        1.87193   0.00000   0.00028  -0.00002   0.00026   1.87220
   A24        1.89120   0.00000   0.00021  -0.00014   0.00008   1.89127
   A25        1.35812   0.00003   0.00285   0.00052   0.00331   1.36143
   A26        1.40947   0.00004   0.00379   0.00082   0.00461   1.41408
   A27        1.92598  -0.00002  -0.00007  -0.00008  -0.00014   1.92584
   A28        1.94845   0.00002  -0.00090   0.00066  -0.00027   1.94818
   A29        1.92612  -0.00004   0.00029  -0.00053  -0.00022   1.92589
   A30        1.90337  -0.00002   0.00001  -0.00015  -0.00013   1.90324
   A31        1.88838   0.00003   0.00038   0.00006   0.00043   1.88882
   A32        1.86971   0.00003   0.00033   0.00003   0.00037   1.87008
   A33        1.50619   0.00001   0.00016   0.00125   0.00139   1.50758
   A34        1.94145  -0.00001  -0.00021  -0.00017  -0.00038   1.94107
   A35        1.92795  -0.00001  -0.00006   0.00024   0.00018   1.92814
   A36        1.93880  -0.00002  -0.00002  -0.00011  -0.00013   1.93867
   A37        1.87221   0.00001  -0.00004   0.00007   0.00003   1.87224
   A38        1.89114   0.00001   0.00001  -0.00005  -0.00004   1.89110
   A39        1.89012   0.00002   0.00032   0.00003   0.00036   1.89048
   A40        1.73996  -0.00004  -0.00253   0.00012  -0.00243   1.73753
   A41        1.92461   0.00003   0.00067   0.00026   0.00097   1.92558
   A42        1.94867  -0.00003  -0.00031  -0.00003  -0.00030   1.94837
   A43        1.92617   0.00003  -0.00054  -0.00010  -0.00051   1.92566
   A44        1.76069   0.00006   0.00593   0.00224   0.00816   1.76885
   A45        2.20766   0.00000  -0.00146  -0.00204  -0.00339   2.20427
   A46        1.90138   0.00006   0.00170  -0.00014   0.00155   1.90293
   A47        1.89024  -0.00007  -0.00067  -0.00003  -0.00079   1.88945
   A48        1.87104  -0.00003  -0.00087   0.00003  -0.00096   1.87008
   A49        1.51986  -0.00009  -0.00610  -0.00166  -0.00773   1.51214
   A50        2.10053   0.00003   0.00062   0.00006   0.00068   2.10121
   A51        1.96664  -0.00003  -0.00085   0.00002  -0.00084   1.96580
   A52        2.20624   0.00000   0.00043  -0.00004   0.00040   2.20664
   A53        2.10196  -0.00008  -0.00039   0.00026  -0.00010   2.10185
   A54        1.96506   0.00006  -0.00049   0.00004  -0.00045   1.96461
   A55        2.20731   0.00001   0.00075  -0.00042   0.00031   2.20762
    D1        3.10124   0.00000  -0.00039   0.00047   0.00009   3.10133
    D2       -0.00759  -0.00001  -0.00017   0.00002  -0.00015  -0.00774
    D3        0.08047   0.00002   0.00084   0.00011   0.00095   0.08142
    D4       -3.02836   0.00002   0.00105  -0.00034   0.00071  -3.02765
    D5        2.60605  -0.00001  -0.00200  -0.00020  -0.00220   2.60385
    D6       -0.39518  -0.00004  -0.00349  -0.00045  -0.00394  -0.39912
    D7       -0.40320   0.00002  -0.00059  -0.00061  -0.00120  -0.40439
    D8        2.87877  -0.00001  -0.00208  -0.00086  -0.00294   2.87583
    D9        0.11389   0.00000   0.00177  -0.00024   0.00153   0.11541
   D10       -3.06068   0.00001   0.00133   0.00082   0.00214  -3.05853
   D11       -3.05909   0.00000   0.00156   0.00019   0.00175  -3.05734
   D12        0.04953   0.00001   0.00111   0.00126   0.00237   0.05190
   D13        3.09767   0.00002  -0.00001   0.00147   0.00145   3.09913
   D14        0.08022   0.00000  -0.00092   0.00066  -0.00026   0.07996
   D15       -0.00951   0.00001   0.00045   0.00036   0.00082  -0.00869
   D16       -3.02696  -0.00001  -0.00045  -0.00045  -0.00090  -3.02785
   D17        2.61331  -0.00004  -0.00281  -0.00188  -0.00469   2.60862
   D18       -0.39463  -0.00004  -0.00197  -0.00091  -0.00289  -0.39752
   D19       -0.39226  -0.00005  -0.00380  -0.00276  -0.00656  -0.39882
   D20        2.88299  -0.00005  -0.00297  -0.00179  -0.00477   2.87822
   D21        1.08351  -0.00002  -0.00667  -0.00085  -0.00751   1.07600
   D22       -0.99361  -0.00002  -0.00645  -0.00098  -0.00742  -1.00103
   D23       -3.09146  -0.00003  -0.00681  -0.00110  -0.00791  -3.09937
   D24       -1.95465   0.00000  -0.00412  -0.00107  -0.00520  -1.95985
   D25        2.25141   0.00000  -0.00390  -0.00120  -0.00511   2.24630
   D26        0.15355  -0.00001  -0.00426  -0.00133  -0.00559   0.14796
   D27        2.98513   0.00000   0.00055   0.00056   0.00110   2.98623
   D28       -3.02985   0.00004  -0.00241  -0.00199  -0.00435  -3.03420
   D29        1.13697  -0.00004  -0.00482  -0.00198  -0.00678   1.13019
   D30       -0.94218   0.00000  -0.00316  -0.00193  -0.00504  -0.94722
   D31       -0.25817  -0.00003  -0.00204   0.00077  -0.00127  -0.25945
   D32        0.01004   0.00001  -0.00500  -0.00178  -0.00673   0.00331
   D33       -2.10633  -0.00007  -0.00741  -0.00177  -0.00916  -2.11549
   D34        2.09771  -0.00003  -0.00575  -0.00172  -0.00742   2.09029
   D35        0.14844  -0.00006  -0.00128  -0.00065  -0.00190   0.14654
   D36        3.12894  -0.00002   0.00031  -0.00037   0.00000   3.12893
   D37       -2.87726  -0.00003   0.00167  -0.00093   0.00077  -2.87649
   D38        0.10324   0.00000   0.00327  -0.00065   0.00267   0.10591
   D39       -0.99073   0.00001  -0.00399  -0.00322  -0.00722  -0.99795
   D40       -3.08813   0.00001  -0.00410  -0.00357  -0.00767  -3.09580
   D41        1.08676   0.00002  -0.00437  -0.00319  -0.00755   1.07921
   D42        2.26885  -0.00003  -0.00976  -0.00483  -0.01461   2.25424
   D43        0.17145  -0.00002  -0.00988  -0.00518  -0.01507   0.15639
   D44       -1.93685  -0.00001  -0.01014  -0.00480  -0.01494  -1.95179
   D45       -3.03623  -0.00002  -0.00229   0.00135  -0.00093  -3.03717
   D46        1.12726   0.00000  -0.00165   0.00115  -0.00048   1.12678
   D47       -0.95003  -0.00002  -0.00168   0.00104  -0.00063  -0.95066
   D48       -0.01086   0.00003   0.00356   0.00292   0.00647  -0.00438
   D49       -2.13055   0.00005   0.00420   0.00272   0.00693  -2.12363
   D50        2.07535   0.00002   0.00418   0.00260   0.00678   2.08213
   D51        0.14161  -0.00001   0.00064   0.00052   0.00118   0.14279
   D52        3.12961   0.00000  -0.00042  -0.00054  -0.00096   3.12866
   D53       -2.86776  -0.00005  -0.00587  -0.00123  -0.00709  -2.87485
   D54        0.12024  -0.00004  -0.00693  -0.00229  -0.00922   0.11101
   D55       -0.19426   0.00006   0.00181   0.00156   0.00343  -0.19083
   D56       -0.26614   0.00006   0.00291   0.00239   0.00530  -0.26083
   D57        1.93215   0.00002   0.00173   0.00181   0.00358   1.93573
   D58        1.86027   0.00002   0.00284   0.00264   0.00546   1.86573
   D59       -2.31370   0.00003   0.00240   0.00170   0.00413  -2.30957
   D60       -2.38557   0.00003   0.00350   0.00253   0.00601  -2.37956
   D61        0.02893   0.00003  -0.00343  -0.00362  -0.00707   0.02186
   D62        2.02654   0.00000  -0.00271  -0.00300  -0.00585   2.02069
   D63       -2.14277   0.00002   0.00036  -0.00214  -0.00150  -2.14427
   D64        1.74571   0.00001   0.00131  -0.00026   0.00105   1.74677
   D65       -0.38703   0.00003   0.00199  -0.00049   0.00150  -0.38553
   D66       -2.42699  -0.00001   0.00135  -0.00049   0.00086  -2.42613
   D67       -1.16712  -0.00002  -0.00064   0.00007  -0.00052  -1.16763
   D68        1.74654  -0.00003  -0.00113   0.00092  -0.00019   1.74635
   D69       -0.08805   0.00000  -0.00102  -0.00023  -0.00117  -0.08922
   D70       -0.38325  -0.00009  -0.00293   0.00071  -0.00227  -0.38553
   D71       -2.42509  -0.00002  -0.00255   0.00080  -0.00163  -2.42671
   D72        0.53834   0.00006   0.00395   0.00088   0.00484   0.54319
   D73       -2.45989   0.00007   0.00494   0.00185   0.00682  -2.45307
   D74       -2.45267   0.00003   0.00236   0.00061   0.00296  -2.44971
   D75        0.83229   0.00003   0.00335   0.00158   0.00493   0.83722
         Item               Value     Threshold  Converged?
 Maximum Force            0.000311     0.000450     YES
 RMS     Force            0.000055     0.000300     YES
 Maximum Displacement     0.030675     0.001800     NO 
 RMS     Displacement     0.005019     0.001200     NO 
 Predicted change in Energy=-1.762334D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.031475   -0.464591    0.415958
      2          6           0        0.046836   -0.022815    1.695675
      3          6           0        1.231152   -0.010293    2.571933
      4          6           0        2.490410   -0.318548    2.181382
      5          1           0       -0.936729   -0.443297   -0.086606
      6          1           0       -0.875025    0.332569    2.158416
      7          1           0        1.043312    0.304736    3.599422
      8          1           0        3.265340   -0.221070    2.943340
      9          7           0        1.249404   -2.126392   -1.161023
     10          7           0        4.014471   -0.316548    0.081074
     11          6           0        5.195727    0.115888    0.820740
     12          1           0        6.065842   -0.497441    0.547880
     13          1           0        5.038952    0.028320    1.894074
     14          6           0        4.245172   -0.257996   -1.357212
     15          1           0        3.326210   -0.480848   -1.897410
     16          1           0        5.026922   -0.965341   -1.671504
     17          6           0        0.022136   -2.531134   -1.838936
     18          1           0       -0.272918   -3.550748   -1.552451
     19          1           0        0.165514   -2.526946   -2.928426
     20          1           0        5.448468    1.161138    0.591760
     21          1           0        4.580837    0.747134   -1.649879
     22          1           0       -0.797920   -1.857025   -1.599304
     23          6           0        2.361648   -2.995384   -1.526209
     24          1           0        3.242377   -2.751871   -0.933656
     25          1           0        2.611915   -2.906869   -2.593869
     26          1           0        2.101584   -4.047157   -1.340397
     27          5           0        1.335513   -1.113602   -0.172685
     28          5           0        2.757142   -0.618315    0.662469
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353911   0.000000
     3  C    2.508752   1.473292   0.000000
     4  C    3.030580   2.508869   1.353988   0.000000
     5  H    1.091074   2.078636   3.457604   4.111522   0.000000
     6  H    2.119756   1.090989   2.173599   3.427920   2.376110
     7  H    3.427845   2.173593   1.090991   2.119767   4.250519
     8  H    4.111551   3.457563   2.078532   1.091146   5.185301
     9  N    2.594572   3.745922   4.291057   3.997508   2.960803
    10  N    3.999790   4.293639   3.747671   2.595006   4.955659
    11  C    5.212514   5.224541   4.335949   3.059219   6.224386
    12  H    6.035898   6.145823   5.263871   3.934977   7.031465
    13  H    5.244294   4.996319   3.867859   2.588036   6.313025
    14  C    4.576250   5.196292   4.958211   3.950254   5.338621
    15  H    4.025819   4.886139   4.958399   4.166708   4.631746
    16  H    5.437163   6.085023   5.772932   4.658000   6.192702
    17  C    3.058633   4.334253   5.222272   5.210650   2.889489
    18  H    3.673099   4.806128   5.639822   5.659029   3.499371
    19  H    3.931435   5.259949   6.141911   6.032603   3.692218
    20  H    5.658420   5.638971   4.804070   3.669669   6.618545
    21  H    5.141270   5.687066   5.442222   4.492675   5.857003
    22  H    2.586126   3.864560   4.992671   5.241528   2.075126
    23  C    3.950523   4.957323   5.194570   4.574742   4.411904
    24  H    4.166893   4.957076   4.883690   4.023677   4.848910
    25  H    4.656442   5.770406   6.081297   5.432973   4.994840
    26  H    4.494987   5.443808   5.688607   5.143602   4.877616
    27  B    1.571061   2.518188   2.959917   2.739987   2.370612
    28  B    2.741106   2.961063   2.518807   1.571020   3.773119
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.399435   0.000000
     8  H    4.250324   2.375779   0.000000
     9  N    4.645252   5.349271   4.953792   0.000000
    10  N    5.351997   4.646778   2.960216   3.530430   0.000000
    11  C    6.220158   4.999929   2.888835   4.952643   1.459271
    12  H    7.173450   5.931375   3.695595   5.363945   2.111576
    13  H    5.927696   4.353133   2.075778   5.323259   2.110797
    14  C    6.238977   5.927630   4.410916   3.536103   1.457847
    15  H    5.895910   6.003660   4.848098   2.750128   2.101214
    16  H    7.154428   6.727920   4.995387   3.984755   2.125446
    17  C    4.998452   6.217773   6.222936   1.459304   4.952733
    18  H    5.404926   6.568029   6.619529   2.121195   5.613390
    19  H    5.927522   7.169501   7.028771   2.111628   5.362594
    20  H    6.567153   5.402301   3.493776   5.613577   2.121486
    21  H    6.666439   6.345468   4.874999   4.426577   2.109121
    22  H    4.349796   5.923689   6.310471   2.110967   5.325020
    23  C    5.926870   6.237058   5.337635   1.457942   3.534309
    24  H    6.002306   5.893007   4.629965   2.101157   2.748928
    25  H    6.725840   7.150649   6.188794   2.125707   3.978976
    26  H    6.346960   6.667887   5.860347   2.108963   4.426867
    27  B    3.523056   4.040527   3.772328   1.417735   2.806511
    28  B    4.041618   3.523483   2.370326   2.805832   1.417730
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098966   0.000000
    13  H    1.088252   1.772898   0.000000
    14  C    2.405580   2.646043   3.359006   0.000000
    15  H    3.352540   3.672234   4.191431   1.089022   0.000000
    16  H    2.721917   2.494784   3.701466   1.100113   1.782747
    17  C    6.391138   6.808757   6.756820   4.820088   3.888958
    18  H    6.998738   7.342612   7.273529   5.594057   4.743101
    19  H    6.807632   7.142651   7.316850   4.925490   3.903781
    20  H    1.099480   1.770299   1.773979   2.694504   3.660064
    21  H    2.623074   2.929906   3.645020   1.099368   1.772935
    22  H    6.758165   7.319159   7.058845   5.296062   4.357887
    23  C    4.818733   4.925709   5.292360   3.327088   2.718650
    24  H    3.888126   3.905042   4.353527   2.721105   2.468481
    25  H    5.241441   5.254097   5.886211   3.348639   2.623137
    26  H    5.619179   5.646362   5.974901   4.353504   3.811631
    27  B    4.171305   4.824404   4.392145   3.255961   2.708862
    28  B    2.551627   3.312890   2.672386   2.534398   2.625970
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.246677   0.000000
    18  H    5.898034   1.099429   0.000000
    19  H    5.258493   1.098892   1.770227   0.000000
    20  H    3.134003   6.999017   7.715812   7.341885   0.000000
    21  H    1.769754   5.618233   6.483843   5.643523   2.439084
    22  H    5.893139   1.088274   1.773844   1.773010   7.275124
    23  C    3.353486   2.405544   2.692593   2.647386   5.593829
    24  H    2.630724   3.352343   3.657651   3.673797   4.743982
    25  H    3.233040   2.723610   3.133910   2.498229   5.894315
    26  H    4.262021   2.621253   2.435087   2.929376   6.485460
    27  B    3.986845   2.551617   3.229626   3.310672   4.761850
    28  B    3.274104   4.170871   4.763013   4.822233   3.227179
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.976221   0.000000
    23  C    4.352762   3.359177   0.000000
    24  H    3.814117   4.191400   1.089083   0.000000
    25  H    4.256702   3.703823   1.100167   1.782643   0.000000
    26  H    5.406265   3.642916   1.099266   1.773305   1.769713
    27  B    4.022011   2.671976   2.534972   2.626620   3.272177
    28  B    3.246116   4.391865   3.255331   2.708344   3.982751
                   26         27         28
    26  H    0.000000
    27  B    3.249024   0.000000
    28  B    4.024697   1.721575   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.375735    1.597442    0.642860
      2          6           0        0.659176    2.705439    0.339611
      3          6           0       -0.647738    2.707569   -0.340507
      4          6           0       -1.369240    1.602065   -0.641469
      5          1           0        2.345165    1.767844    1.113617
      6          1           0        1.059763    3.692433    0.575471
      7          1           0       -1.044551    3.695838   -0.577412
      8          1           0       -2.338836    1.776255   -1.110660
      9          7           0        1.756738   -0.841711   -0.155371
     10          7           0       -1.760103   -0.836876    0.154051
     11          6           0       -3.195416   -0.793091   -0.105623
     12          1           0       -3.516174   -1.695618   -0.644404
     13          1           0       -3.457878    0.075221   -0.706824
     14          6           0       -1.399055   -2.032013    0.906786
     15          1           0       -0.346562   -2.000793    1.184729
     16          1           0       -1.590772   -2.948331    0.328985
     17          6           0        3.192268   -0.803659    0.104194
     18          1           0        3.765334   -0.769412   -0.833444
     19          1           0        3.508714   -1.705067    0.647231
     20          1           0       -3.768643   -0.751480    0.831679
     21          1           0       -1.995938   -2.098618    1.827604
     22          1           0        3.459173    0.066439    0.700877
     23          6           0        1.390738   -2.036720   -0.906099
     24          1           0        0.339047   -1.999953   -1.186628
     25          1           0        1.575320   -2.952816   -0.325526
     26          1           0        1.989913   -2.109038   -1.824872
     27          5           0        0.847364    0.201207    0.153386
     28          5           0       -0.847028    0.203795   -0.151326
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0159574      0.8373556      0.5048915
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.5061479808 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 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.
 Keep R1 ints in memory in canonical form, NReq=584989123.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -473.750206997     A.U. after    9 cycles
             Convg  =    0.5975D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000030449    0.000036501   -0.000004952
      2        6          -0.000074180    0.000026031   -0.000032766
      3        6           0.000098133    0.000001382    0.000009655
      4        6           0.000057174    0.000045438    0.000067520
      5        1          -0.000002604   -0.000009914   -0.000010890
      6        1           0.000010231   -0.000001878    0.000018480
      7        1          -0.000016561    0.000000726   -0.000010611
      8        1          -0.000010784   -0.000040464   -0.000009359
      9        7           0.000025802   -0.000006369   -0.000107541
     10        7          -0.000039779    0.000078603   -0.000066007
     11        6           0.000043009   -0.000056456   -0.000019204
     12        1          -0.000062919    0.000028394    0.000002888
     13        1          -0.000010065    0.000014769    0.000011914
     14        6           0.000021292    0.000012007    0.000014872
     15        1           0.000000451   -0.000009307    0.000006076
     16        1          -0.000024643   -0.000005701   -0.000011417
     17        6           0.000015618   -0.000005830    0.000031263
     18        1          -0.000002820   -0.000008666    0.000003514
     19        1           0.000006974   -0.000000940    0.000006567
     20        1          -0.000014907   -0.000012311   -0.000007660
     21        1          -0.000007637   -0.000026493    0.000007467
     22        1           0.000016720   -0.000005925   -0.000001595
     23        6          -0.000013549    0.000123131    0.000011367
     24        1          -0.000018303   -0.000031166   -0.000017657
     25        1          -0.000007008   -0.000004211    0.000026795
     26        1           0.000030310   -0.000003822    0.000032844
     27        5           0.000075179   -0.000050631   -0.000000554
     28        5          -0.000125584   -0.000086897    0.000048991
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000125584 RMS     0.000038674

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000097729 RMS     0.000021684
 Search for a local minimum.
 Step number  42 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37   38   39   40   41
                                                     42
 DE= -5.59D-06 DEPred=-1.76D-06 R= 3.17D+00
 SS=  1.41D+00  RLast= 5.24D-02 DXNew= 5.0454D+00 1.5707D-01
 Trust test= 3.17D+00 RLast= 5.24D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00093   0.00134   0.00151   0.00263   0.00326
     Eigenvalues ---    0.00859   0.01006   0.01046   0.01308   0.01414
     Eigenvalues ---    0.01678   0.01917   0.01965   0.02035   0.02238
     Eigenvalues ---    0.02477   0.02843   0.03194   0.03937   0.04834
     Eigenvalues ---    0.05389   0.05782   0.06754   0.07060   0.07254
     Eigenvalues ---    0.07343   0.07496   0.08361   0.09210   0.09606
     Eigenvalues ---    0.09897   0.11039   0.11621   0.11852   0.13433
     Eigenvalues ---    0.13859   0.15371   0.15924   0.15996   0.16023
     Eigenvalues ---    0.16053   0.16278   0.16318   0.17538   0.18083
     Eigenvalues ---    0.19101   0.20248   0.21776   0.21960   0.22883
     Eigenvalues ---    0.24884   0.25412   0.26699   0.28194   0.30508
     Eigenvalues ---    0.31122   0.31828   0.31875   0.31933   0.32414
     Eigenvalues ---    0.33345   0.34997   0.35015   0.35427   0.35554
     Eigenvalues ---    0.35676   0.36133   0.36698   0.37197   0.37246
     Eigenvalues ---    0.37479   0.37829   0.39050   0.40322   0.42212
     Eigenvalues ---    0.43975   0.49306   0.56878
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-2.09477079D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.44335   -0.38977   -0.34321    0.63962   -0.34999
 Iteration  1 RMS(Cart)=  0.00166585 RMS(Int)=  0.00001125
 Iteration  2 RMS(Cart)=  0.00000229 RMS(Int)=  0.00001111
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001111
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55852   0.00003  -0.00013   0.00026   0.00012   2.55864
    R2        2.06183   0.00001   0.00004  -0.00001   0.00004   2.06187
    R3        2.96887   0.00001  -0.00009   0.00019   0.00010   2.96898
    R4        2.78412   0.00007   0.00030   0.00003   0.00032   2.78444
    R5        2.06167   0.00000  -0.00001   0.00001   0.00000   2.06167
    R6        2.55867  -0.00004  -0.00001  -0.00012  -0.00013   2.55853
    R7        2.06167  -0.00001   0.00001  -0.00002  -0.00001   2.06166
    R8        2.06197  -0.00002  -0.00003  -0.00004  -0.00007   2.06190
    R9        2.96880   0.00001   0.00025  -0.00009   0.00016   2.96895
   R10        2.75768  -0.00004   0.00004  -0.00011  -0.00007   2.75762
   R11        2.75511  -0.00008  -0.00013  -0.00012  -0.00026   2.75485
   R12        2.67913   0.00001   0.00001  -0.00009  -0.00009   2.67904
   R13        2.75762  -0.00001   0.00000  -0.00006  -0.00004   2.75758
   R14        2.75493  -0.00002   0.00015  -0.00013   0.00004   2.75497
   R15        2.67912  -0.00001  -0.00011  -0.00012  -0.00023   2.67889
   R16        2.07674  -0.00006  -0.00003  -0.00015  -0.00019   2.07655
   R17        2.05650   0.00001   0.00000   0.00005   0.00005   2.05655
   R18        2.07772  -0.00002  -0.00002  -0.00004  -0.00007   2.07765
   R19        9.30824  -0.00004  -0.00034  -0.00358  -0.00397   9.30427
   R20        7.37946   0.00000   0.00009  -0.00539  -0.00526   7.37420
   R21        2.05795   0.00000   0.00001  -0.00002  -0.00002   2.05794
   R22        2.07891  -0.00001   0.00003  -0.00004   0.00000   2.07892
   R23        2.07751  -0.00003  -0.00007  -0.00007  -0.00014   2.07736
   R24        6.10956  -0.00003  -0.00175  -0.00167  -0.00341   6.10615
   R25        2.07762   0.00001  -0.00001   0.00002   0.00001   2.07763
   R26        2.07660   0.00000   0.00001  -0.00004  -0.00003   2.07658
   R27        2.05654  -0.00002   0.00002  -0.00006  -0.00004   2.05650
   R28        2.05807  -0.00003  -0.00042   0.00029  -0.00010   2.05797
   R29        2.07901  -0.00003   0.00002  -0.00007  -0.00007   2.07895
   R30        2.07731   0.00000   0.00011  -0.00002   0.00009   2.07740
   R31        3.25330  -0.00007  -0.00041  -0.00024  -0.00066   3.25264
    A1        2.02536   0.00001   0.00010   0.00004   0.00013   2.02549
    A2        2.07091   0.00002   0.00000  -0.00008  -0.00008   2.07083
    A3        2.17979  -0.00002  -0.00008   0.00008  -0.00001   2.17978
    A4        2.18226   0.00000   0.00007  -0.00001   0.00006   2.18232
    A5        2.09163   0.00002   0.00006   0.00008   0.00015   2.09178
    A6        2.00888  -0.00002  -0.00014  -0.00008  -0.00022   2.00866
    A7        2.18233   0.00000  -0.00003   0.00002  -0.00001   2.18233
    A8        2.00887  -0.00002  -0.00017  -0.00003  -0.00020   2.00867
    A9        2.09154   0.00002   0.00021  -0.00001   0.00021   2.09174
   A10        2.02500   0.00003   0.00036   0.00002   0.00039   2.02539
   A11        2.07170  -0.00006  -0.00048  -0.00014  -0.00061   2.07109
   A12        2.17927   0.00002   0.00017   0.00012   0.00028   2.17955
   A13        1.93897  -0.00001   0.00009  -0.00006   0.00004   1.93901
   A14        2.18103   0.00002  -0.00017   0.00019   0.00003   2.18106
   A15        2.15805  -0.00001   0.00000  -0.00018  -0.00020   2.15785
   A16        1.93914   0.00001  -0.00014   0.00017   0.00003   1.93917
   A17        2.18110  -0.00004   0.00029  -0.00015   0.00014   2.18124
   A18        2.15733   0.00003   0.00001   0.00005   0.00007   2.15740
   A19        1.92803   0.00001  -0.00010   0.00002  -0.00008   1.92794
   A20        1.93849  -0.00001   0.00007  -0.00002   0.00006   1.93855
   A21        1.94146  -0.00002  -0.00017  -0.00011  -0.00029   1.94117
   A22        1.89024   0.00001   0.00023   0.00005   0.00028   1.89052
   A23        1.87220   0.00000   0.00010   0.00003   0.00013   1.87232
   A24        1.89127   0.00000  -0.00011   0.00004  -0.00007   1.89120
   A25        1.36143  -0.00002   0.00063   0.00048   0.00110   1.36253
   A26        1.41408  -0.00001   0.00093   0.00041   0.00133   1.41541
   A27        1.92584  -0.00001  -0.00006  -0.00003  -0.00009   1.92575
   A28        1.94818   0.00001   0.00000   0.00005   0.00008   1.94825
   A29        1.92589   0.00000  -0.00008   0.00004  -0.00006   1.92583
   A30        1.90324   0.00000  -0.00018  -0.00004  -0.00023   1.90300
   A31        1.88882   0.00001   0.00012   0.00003   0.00015   1.88897
   A32        1.87008   0.00000   0.00021  -0.00004   0.00016   1.87025
   A33        1.50758  -0.00001   0.00128   0.00120   0.00249   1.51006
   A34        1.94107   0.00001  -0.00006   0.00005  -0.00001   1.94106
   A35        1.92814  -0.00001   0.00007  -0.00009  -0.00002   1.92812
   A36        1.93867  -0.00001  -0.00012   0.00004  -0.00008   1.93859
   A37        1.87224   0.00000   0.00006  -0.00003   0.00002   1.87226
   A38        1.89110   0.00000   0.00002   0.00001   0.00003   1.89113
   A39        1.89048   0.00001   0.00004   0.00002   0.00006   1.89054
   A40        1.73753  -0.00001  -0.00045   0.00050   0.00007   1.73760
   A41        1.92558   0.00002   0.00039  -0.00012   0.00027   1.92584
   A42        1.94837  -0.00001  -0.00008  -0.00005  -0.00014   1.94823
   A43        1.92566   0.00001   0.00008  -0.00005   0.00003   1.92569
   A44        1.76885   0.00002   0.00118   0.00137   0.00253   1.77138
   A45        2.20427  -0.00001  -0.00030  -0.00189  -0.00219   2.20208
   A46        1.90293   0.00000   0.00038  -0.00012   0.00025   1.90318
   A47        1.88945  -0.00003  -0.00042   0.00009  -0.00032   1.88912
   A48        1.87008   0.00000  -0.00039   0.00026  -0.00011   1.86997
   A49        1.51214  -0.00001  -0.00114  -0.00115  -0.00232   1.50982
   A50        2.10121   0.00003   0.00034   0.00032   0.00066   2.10187
   A51        1.96580  -0.00006  -0.00027  -0.00014  -0.00040   1.96540
   A52        2.20664   0.00003   0.00003  -0.00017  -0.00016   2.20648
   A53        2.10185  -0.00004   0.00008  -0.00004   0.00004   2.10189
   A54        1.96461   0.00010   0.00029   0.00018   0.00047   1.96509
   A55        2.20762  -0.00005  -0.00055  -0.00012  -0.00067   2.20695
    D1        3.10133   0.00000  -0.00014  -0.00024  -0.00037   3.10095
    D2       -0.00774   0.00000   0.00020  -0.00008   0.00012  -0.00761
    D3        0.08142   0.00000  -0.00020  -0.00052  -0.00072   0.08069
    D4       -3.02765   0.00000   0.00013  -0.00036  -0.00023  -3.02787
    D5        2.60385   0.00001   0.00031   0.00021   0.00052   2.60437
    D6       -0.39912   0.00001  -0.00028   0.00013  -0.00015  -0.39927
    D7       -0.40439   0.00001   0.00022  -0.00010   0.00013  -0.40426
    D8        2.87583   0.00000  -0.00037  -0.00017  -0.00054   2.87529
    D9        0.11541   0.00000   0.00021   0.00051   0.00072   0.11614
   D10       -3.05853   0.00000   0.00080   0.00000   0.00080  -3.05773
   D11       -3.05734   0.00000  -0.00011   0.00036   0.00025  -3.05709
   D12        0.05190   0.00000   0.00048  -0.00015   0.00033   0.05223
   D13        3.09913   0.00000   0.00081  -0.00002   0.00078   3.09991
   D14        0.07996  -0.00001   0.00034  -0.00003   0.00031   0.08028
   D15       -0.00869   0.00000   0.00019   0.00052   0.00071  -0.00798
   D16       -3.02785   0.00000  -0.00027   0.00051   0.00024  -3.02762
   D17        2.60862  -0.00003  -0.00227  -0.00024  -0.00251   2.60611
   D18       -0.39752  -0.00002  -0.00089  -0.00041  -0.00130  -0.39882
   D19       -0.39882  -0.00004  -0.00278  -0.00024  -0.00303  -0.40185
   D20        2.87822  -0.00003  -0.00140  -0.00041  -0.00182   2.87640
   D21        1.07600  -0.00001  -0.00049  -0.00027  -0.00077   1.07524
   D22       -1.00103  -0.00001  -0.00057  -0.00021  -0.00078  -1.00181
   D23       -3.09937   0.00000  -0.00059  -0.00020  -0.00079  -3.10016
   D24       -1.95985   0.00001   0.00033   0.00020   0.00053  -1.95932
   D25        2.24630   0.00001   0.00025   0.00026   0.00052   2.24682
   D26        0.14796   0.00001   0.00024   0.00027   0.00051   0.14847
   D27        2.98623   0.00000   0.00013   0.00073   0.00086   2.98709
   D28       -3.03420   0.00000  -0.00025  -0.00128  -0.00154  -3.03573
   D29        1.13019  -0.00001  -0.00095  -0.00101  -0.00195   1.12823
   D30       -0.94722  -0.00001  -0.00046  -0.00128  -0.00175  -0.94897
   D31       -0.25945  -0.00001  -0.00070   0.00030  -0.00040  -0.25985
   D32        0.00331  -0.00001  -0.00107  -0.00172  -0.00280   0.00051
   D33       -2.11549  -0.00002  -0.00177  -0.00145  -0.00321  -2.11871
   D34        2.09029  -0.00002  -0.00129  -0.00171  -0.00301   2.08728
   D35        0.14654  -0.00003  -0.00107  -0.00069  -0.00177   0.14477
   D36        3.12893  -0.00002  -0.00041  -0.00059  -0.00101   3.12793
   D37       -2.87649  -0.00001  -0.00015  -0.00017  -0.00033  -2.87682
   D38        0.10591  -0.00001   0.00051  -0.00007   0.00043   0.10634
   D39       -0.99795   0.00000  -0.00181  -0.00067  -0.00248  -1.00043
   D40       -3.09580  -0.00001  -0.00208  -0.00074  -0.00282  -3.09862
   D41        1.07921   0.00000  -0.00187  -0.00069  -0.00256   1.07665
   D42        2.25424   0.00000  -0.00348  -0.00138  -0.00486   2.24937
   D43        0.15639  -0.00001  -0.00375  -0.00145  -0.00520   0.15119
   D44       -1.95179   0.00000  -0.00354  -0.00140  -0.00495  -1.95674
   D45       -3.03717   0.00000   0.00095   0.00045   0.00141  -3.03576
   D46        1.12678   0.00000   0.00122   0.00049   0.00171   1.12849
   D47       -0.95066   0.00000   0.00101   0.00049   0.00150  -0.94916
   D48       -0.00438   0.00000   0.00261   0.00114   0.00376  -0.00063
   D49       -2.12363   0.00000   0.00288   0.00118   0.00406  -2.11956
   D50        2.08213   0.00000   0.00267   0.00117   0.00385   2.08597
   D51        0.14279  -0.00001   0.00037   0.00054   0.00091   0.14371
   D52        3.12866  -0.00002  -0.00113   0.00076  -0.00037   3.12829
   D53       -2.87485  -0.00002  -0.00150  -0.00026  -0.00176  -2.87661
   D54        0.11101  -0.00002  -0.00301  -0.00004  -0.00304   0.10797
   D55       -0.19083   0.00000   0.00126   0.00002   0.00125  -0.18958
   D56       -0.26083   0.00000   0.00145   0.00052   0.00197  -0.25886
   D57        1.93573   0.00000   0.00143   0.00004   0.00146   1.93718
   D58        1.86573   0.00000   0.00162   0.00054   0.00217   1.86790
   D59       -2.30957   0.00001   0.00147   0.00012   0.00158  -2.30798
   D60       -2.37956   0.00001   0.00167   0.00063   0.00230  -2.37727
   D61        0.02186   0.00000  -0.00153  -0.00087  -0.00241   0.01945
   D62        2.02069   0.00000  -0.00147  -0.00039  -0.00183   2.01885
   D63       -2.14427   0.00001  -0.00099   0.00003  -0.00100  -2.14527
   D64        1.74677   0.00000   0.00031  -0.00049  -0.00015   1.74662
   D65       -0.38553   0.00000   0.00051  -0.00045   0.00007  -0.38545
   D66       -2.42613   0.00000   0.00034  -0.00044  -0.00007  -2.42621
   D67       -1.16763   0.00001  -0.00016   0.00017  -0.00001  -1.16764
   D68        1.74635   0.00000  -0.00002   0.00072   0.00068   1.74703
   D69       -0.08922   0.00001  -0.00004  -0.00046  -0.00054  -0.08976
   D70       -0.38553  -0.00002  -0.00072   0.00098   0.00026  -0.38527
   D71       -2.42671   0.00001  -0.00021   0.00080   0.00057  -2.42615
   D72        0.54319   0.00002   0.00088   0.00037   0.00125   0.54443
   D73       -2.45307   0.00003   0.00230   0.00018   0.00247  -2.45060
   D74       -2.44971   0.00001   0.00021   0.00024   0.00045  -2.44926
   D75        0.83722   0.00002   0.00163   0.00005   0.00167   0.83889
         Item               Value     Threshold  Converged?
 Maximum Force            0.000098     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.007937     0.001800     NO 
 RMS     Displacement     0.001666     0.001200     NO 
 Predicted change in Energy=-4.419197D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.032013   -0.463629    0.415664
      2          6           0        0.047481   -0.021910    1.695468
      3          6           0        1.231508   -0.011207    2.572428
      4          6           0        2.490558   -0.320580    2.182333
      5          1           0       -0.935958   -0.441219   -0.087342
      6          1           0       -0.874052    0.334466    2.158100
      7          1           0        1.043275    0.303352    3.599982
      8          1           0        3.265366   -0.225270    2.944638
      9          7           0        1.250008   -2.125998   -1.161483
     10          7           0        4.013437   -0.315651    0.081172
     11          6           0        5.194996    0.116671    0.820376
     12          1           0        6.064080   -0.498844    0.549567
     13          1           0        5.037397    0.032494    1.893887
     14          6           0        4.243884   -0.258058   -1.357213
     15          1           0        3.324335   -0.479424   -1.897007
     16          1           0        5.024021   -0.967159   -1.671566
     17          6           0        0.022866   -2.531229   -1.839254
     18          1           0       -0.271673   -3.551012   -1.552822
     19          1           0        0.166105   -2.526849   -2.928748
     20          1           0        5.449447    1.160847    0.588574
     21          1           0        4.581391    0.746267   -1.650241
     22          1           0       -0.797403   -1.857500   -1.599378
     23          6           0        2.362300   -2.994962   -1.526041
     24          1           0        3.243492   -2.750192   -0.934792
     25          1           0        2.611260   -2.908378   -2.594129
     26          1           0        2.103032   -4.046586   -1.337999
     27          5           0        1.335725   -1.113727   -0.172646
     28          5           0        2.756876   -0.619160    0.663028
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353977   0.000000
     3  C    2.509005   1.473463   0.000000
     4  C    3.030846   2.508957   1.353918   0.000000
     5  H    1.091093   2.078794   3.457918   4.111811   0.000000
     6  H    2.119904   1.090988   2.173601   3.427867   2.376453
     7  H    3.427943   2.173609   1.090984   2.119823   4.250660
     8  H    4.111825   3.457827   2.078688   1.091110   5.185621
     9  N    2.595068   3.746389   4.291245   3.997450   2.961538
    10  N    3.998190   4.291974   3.746754   2.595006   4.953854
    11  C    5.211232   5.223208   4.335352   3.059428   6.222844
    12  H    6.033657   6.143291   5.261512   3.932908   7.029190
    13  H    5.242628   4.994155   3.866150   2.587325   6.311152
    14  C    4.574409   5.194654   4.957563   3.950500   5.336373
    15  H    4.023441   4.883950   4.957318   4.166705   4.628870
    16  H    5.434172   6.082464   5.771351   4.657149   6.189323
    17  C    3.059364   4.334921   5.222477   5.210531   2.890792
    18  H    3.674112   4.807058   5.639811   5.658356   3.501388
    19  H    3.931914   5.260433   6.142188   6.032731   3.692963
    20  H    5.658394   5.639625   4.806288   3.672835   6.617921
    21  H    5.140881   5.686845   5.443015   4.494259   5.856101
    22  H    2.586735   3.865129   4.992919   5.241578   2.076367
    23  C    3.950710   4.957373   5.194125   4.573927   4.412478
    24  H    4.167218   4.957447   4.883719   4.023231   4.849467
    25  H    4.657056   5.771074   6.081992   5.433769   4.995358
    26  H    4.494667   5.442906   5.686412   5.140625   4.878347
    27  B    1.571115   2.518231   2.960041   2.740191   2.370672
    28  B    2.740486   2.960315   2.518366   1.571102   3.772498
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.399195   0.000000
     8  H    4.250498   2.376259   0.000000
     9  N    4.645982   5.349396   4.953249   0.000000
    10  N    5.350124   4.646186   2.960948   3.529602   0.000000
    11  C    6.218544   4.999784   2.890136   4.951794   1.459248
    12  H    7.170737   5.929337   3.693780   5.361960   2.111420
    13  H    5.925050   4.351681   2.076201   5.323410   2.110837
    14  C    6.237129   5.927298   4.411859   3.534233   1.457867
    15  H    5.893451   6.002737   4.848670   2.748642   2.101161
    16  H    7.151772   6.726794   4.995259   3.980737   2.125520
    17  C    4.999550   6.217827   6.222289   1.459268   4.951916
    18  H    5.406546   6.567846   6.618033   2.121161   5.612457
    19  H    5.928327   7.169642   7.028467   2.111575   5.361994
    20  H    6.567569   5.405389   3.498939   5.612606   2.121233
    21  H    6.665951   6.346596   4.877368   4.425710   2.109036
    22  H    4.350773   5.923742   6.310178   2.110861   5.324070
    23  C    5.927222   6.236571   5.336075   1.457805   3.533850
    24  H    6.002938   5.893154   4.628790   2.101187   2.748089
    25  H    6.726597   7.151279   6.189092   2.125464   3.980650
    26  H    6.346601   6.665486   5.856147   2.108901   4.425333
    27  B    3.523174   4.040589   3.772311   1.417688   2.805617
    28  B    4.040827   3.523231   2.370540   2.805362   1.417610
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098865   0.000000
    13  H    1.088279   1.773019   0.000000
    14  C    2.405604   2.647056   3.359127   0.000000
    15  H    3.352442   3.673188   4.191362   1.089014   0.000000
    16  H    2.722810   2.496893   3.702964   1.100116   1.782594
    17  C    6.390300   6.806859   6.756814   4.818367   3.887535
    18  H    6.997745   7.340133   7.273757   5.592143   4.741771
    19  H    6.806898   7.141260   7.316934   4.923963   3.902672
    20  H    1.099446   1.770273   1.773924   2.693095   3.658511
    21  H    2.622374   2.930499   3.643934   1.099294   1.772965
    22  H    6.757322   7.317367   7.058319   5.294471   4.356190
    23  C    4.817894   4.923610   5.293160   3.325583   2.718650
    24  H    3.886886   3.902257   4.354637   2.718447   2.467545
    25  H    5.242657   5.254584   5.888732   3.349570   2.625695
    26  H    5.617075   5.642631   5.974486   4.351615   3.811655
    27  B    4.170604   4.822553   4.391669   3.254651   2.707458
    28  B    2.551594   3.311336   2.672160   2.534356   2.625893
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.242708   0.000000
    18  H    5.893622   1.099434   0.000000
    19  H    5.254759   1.098878   1.770235   0.000000
    20  H    3.133309   6.998111   7.714818   7.340596   0.000000
    21  H    1.769804   5.617638   6.482927   5.642927   2.436737
    22  H    5.889558   1.088252   1.773850   1.773020   7.274660
    23  C    3.349317   2.405432   2.692160   2.647638   5.592211
    24  H    2.625324   3.352376   3.657822   3.673697   4.741636
    25  H    3.231234   2.722473   3.131869   2.497262   5.894361
    26  H    4.257501   2.621956   2.435358   2.931172   6.482864
    27  B    3.983939   2.551567   3.229393   3.310743   4.761917
    28  B    3.272824   4.170400   4.762128   4.822056   3.228608
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.976087   0.000000
    23  C    4.351619   3.359006   0.000000
    24  H    3.811439   4.191349   1.089030   0.000000
    25  H    4.257790   3.703087   1.100131   1.782733   0.000000
    26  H    5.404739   3.643204   1.099314   1.773094   1.769654
    27  B    4.022090   2.671890   2.534676   2.626492   3.272818
    28  B    3.247223   4.391454   3.254558   2.707604   3.983816
                   26         27         28
    26  H    0.000000
    27  B    3.247841   0.000000
    28  B    4.022296   1.721226   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.372890    1.599019    0.643848
      2          6           0        0.654689    2.706062    0.340705
      3          6           0       -0.651517    2.706572   -0.341145
      4          6           0       -1.371037    1.600202   -0.643356
      5          1           0        2.341611    1.770597    1.115677
      6          1           0        1.053274    3.693640    0.577508
      7          1           0       -1.049210    3.694440   -0.578215
      8          1           0       -2.339987    1.772724   -1.114411
      9          7           0        1.757461   -0.839839   -0.155188
     10          7           0       -1.758491   -0.838382    0.154921
     11          6           0       -3.193890   -0.797091   -0.104565
     12          1           0       -3.512465   -1.698592   -0.646145
     13          1           0       -3.458492    0.072702   -0.702725
     14          6           0       -1.395079   -2.033397    0.906751
     15          1           0       -0.342958   -1.999630    1.185767
     16          1           0       -1.583478   -2.949626    0.327713
     17          6           0        3.193012   -0.799979    0.103783
     18          1           0        3.765650   -0.765184   -0.834103
     19          1           0        3.510765   -1.700894    0.646846
     20          1           0       -3.766884   -0.759870    0.833024
     21          1           0       -1.992790   -2.102547    1.826754
     22          1           0        3.459001    0.070567    0.700182
     23          6           0        1.392755   -2.034777   -0.906391
     24          1           0        0.340589   -2.000231   -1.185212
     25          1           0        1.580711   -2.950953   -0.327096
     26          1           0        1.990372   -2.104840   -1.826411
     27          5           0        0.847017    0.202199    0.153180
     28          5           0       -0.846902    0.202917   -0.152195
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0159448      0.8376284      0.5050703
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.5522725753 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 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.
 Keep R1 ints in memory in canonical form, NReq=584989123.
 SCF Done:  E(RB3LYP) =  -473.750207884     A.U. after    8 cycles
             Convg  =    0.3097D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000030135    0.000019431    0.000026497
      2        6          -0.000018574   -0.000015499   -0.000043023
      3        6          -0.000006105    0.000024338   -0.000001389
      4        6           0.000044009    0.000008898   -0.000014070
      5        1          -0.000002826   -0.000007764   -0.000000519
      6        1           0.000002215    0.000000072   -0.000001418
      7        1          -0.000007163   -0.000008622    0.000002126
      8        1          -0.000003290   -0.000015017    0.000001300
      9        7          -0.000032226    0.000011880   -0.000040408
     10        7           0.000025953    0.000033476   -0.000072382
     11        6          -0.000020592   -0.000024789   -0.000008169
     12        1           0.000013797    0.000006940    0.000006323
     13        1          -0.000002296    0.000003356   -0.000009329
     14        6           0.000003507   -0.000006795    0.000036107
     15        1          -0.000002770    0.000000631   -0.000002406
     16        1          -0.000002448    0.000009903   -0.000008553
     17        6           0.000019088    0.000004863    0.000016506
     18        1          -0.000002065   -0.000004183    0.000004424
     19        1          -0.000000500   -0.000004765   -0.000004117
     20        1          -0.000000979   -0.000000349   -0.000001325
     21        1           0.000002313    0.000000118   -0.000008146
     22        1          -0.000001805    0.000006198    0.000005111
     23        6          -0.000020515   -0.000004060   -0.000004626
     24        1          -0.000005203   -0.000006632   -0.000010080
     25        1           0.000022299    0.000007420    0.000015892
     26        1           0.000023555    0.000005233    0.000016363
     27        5           0.000016744   -0.000018596    0.000031072
     28        5          -0.000074259   -0.000025688    0.000068239
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000074259 RMS     0.000020757

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000046730 RMS     0.000009866
 Search for a local minimum.
 Step number  43 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
                                                     36   37   38   39   40
                                                     41   42   43
 DE= -8.87D-07 DEPred=-4.42D-07 R= 2.01D+00
 Trust test= 2.01D+00 RLast= 1.89D-02 DXMaxT set to 3.00D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00087   0.00124   0.00169   0.00267   0.00314
     Eigenvalues ---    0.00812   0.01009   0.01041   0.01312   0.01413
     Eigenvalues ---    0.01606   0.01874   0.01921   0.02038   0.02222
     Eigenvalues ---    0.02401   0.02535   0.03157   0.03938   0.04899
     Eigenvalues ---    0.05454   0.05754   0.06750   0.07074   0.07255
     Eigenvalues ---    0.07341   0.07516   0.08356   0.09223   0.09594
     Eigenvalues ---    0.09892   0.10904   0.11622   0.11848   0.13432
     Eigenvalues ---    0.13841   0.15348   0.15847   0.15931   0.16017
     Eigenvalues ---    0.16058   0.16234   0.16291   0.17553   0.17915
     Eigenvalues ---    0.19143   0.19806   0.21128   0.22059   0.22135
     Eigenvalues ---    0.25073   0.25351   0.26737   0.28235   0.30511
     Eigenvalues ---    0.31155   0.31832   0.31876   0.31972   0.32404
     Eigenvalues ---    0.33348   0.34976   0.35014   0.35343   0.35557
     Eigenvalues ---    0.35690   0.35840   0.36668   0.37216   0.37243
     Eigenvalues ---    0.37460   0.37782   0.39035   0.40605   0.42393
     Eigenvalues ---    0.43329   0.49399   0.57231
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-3.76589421D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.14465   -0.05660   -0.17368    0.11523   -0.02961
 Iteration  1 RMS(Cart)=  0.00045583 RMS(Int)=  0.00000214
 Iteration  2 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000214
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55864  -0.00004   0.00002  -0.00013  -0.00011   2.55854
    R2        2.06187   0.00000   0.00001   0.00001   0.00002   2.06189
    R3        2.96898  -0.00002  -0.00004  -0.00011  -0.00015   2.96883
    R4        2.78444   0.00001   0.00009   0.00003   0.00012   2.78456
    R5        2.06167   0.00000   0.00000  -0.00001  -0.00001   2.06166
    R6        2.55853   0.00002   0.00000   0.00005   0.00005   2.55858
    R7        2.06166   0.00000   0.00000   0.00001   0.00000   2.06167
    R8        2.06190   0.00000  -0.00002   0.00001  -0.00002   2.06188
    R9        2.96895  -0.00002   0.00003  -0.00004  -0.00001   2.96895
   R10        2.75762  -0.00002  -0.00002  -0.00004  -0.00006   2.75756
   R11        2.75485   0.00001  -0.00005   0.00005   0.00000   2.75485
   R12        2.67904   0.00000  -0.00002   0.00003   0.00001   2.67905
   R13        2.75758  -0.00001   0.00000  -0.00004  -0.00004   2.75754
   R14        2.75497  -0.00002   0.00002  -0.00005  -0.00003   2.75494
   R15        2.67889   0.00005  -0.00001   0.00010   0.00009   2.67898
   R16        2.07655   0.00000   0.00000   0.00002   0.00002   2.07657
   R17        2.05655  -0.00001   0.00000  -0.00001  -0.00002   2.05653
   R18        2.07765   0.00000  -0.00001   0.00000   0.00000   2.07765
   R19        9.30427  -0.00001  -0.00103  -0.00043  -0.00147   9.30281
   R20        7.37420   0.00000  -0.00106  -0.00035  -0.00140   7.37279
   R21        2.05794   0.00000  -0.00002   0.00004   0.00001   2.05795
   R22        2.07892  -0.00001   0.00003  -0.00003   0.00000   2.07891
   R23        2.07736   0.00000  -0.00004   0.00004   0.00000   2.07736
   R24        6.10615  -0.00001  -0.00277   0.00076  -0.00202   6.10413
   R25        2.07763   0.00000   0.00000   0.00001   0.00001   2.07764
   R26        2.07658   0.00000  -0.00001   0.00002   0.00001   2.07659
   R27        2.05650   0.00001   0.00000   0.00003   0.00003   2.05653
   R28        2.05797  -0.00001  -0.00007  -0.00004  -0.00010   2.05787
   R29        2.07895  -0.00001  -0.00001  -0.00001  -0.00003   2.07892
   R30        2.07740  -0.00001   0.00002  -0.00002   0.00000   2.07741
   R31        3.25264  -0.00003  -0.00018  -0.00008  -0.00026   3.25238
    A1        2.02549   0.00000   0.00005  -0.00002   0.00003   2.02553
    A2        2.07083   0.00001  -0.00002   0.00002   0.00000   2.07083
    A3        2.17978  -0.00001  -0.00002  -0.00003  -0.00005   2.17973
    A4        2.18232   0.00000   0.00002   0.00000   0.00001   2.18233
    A5        2.09178   0.00000   0.00004  -0.00001   0.00003   2.09181
    A6        2.00866   0.00000  -0.00006   0.00001  -0.00005   2.00861
    A7        2.18233   0.00000   0.00001   0.00000   0.00001   2.18234
    A8        2.00867   0.00000  -0.00007  -0.00002  -0.00008   2.00859
    A9        2.09174   0.00001   0.00006   0.00003   0.00008   2.09182
   A10        2.02539   0.00001   0.00010   0.00006   0.00015   2.02554
   A11        2.07109  -0.00002  -0.00016  -0.00010  -0.00026   2.07083
   A12        2.17955   0.00001   0.00007   0.00006   0.00013   2.17968
   A13        1.93901   0.00003   0.00007   0.00010   0.00017   1.93917
   A14        2.18106  -0.00001  -0.00003  -0.00003  -0.00006   2.18101
   A15        2.15785  -0.00001  -0.00005  -0.00010  -0.00015   2.15770
   A16        1.93917   0.00000  -0.00003   0.00008   0.00006   1.93923
   A17        2.18124  -0.00002   0.00003  -0.00012  -0.00008   2.18115
   A18        2.15740   0.00002   0.00002   0.00005   0.00007   2.15747
   A19        1.92794   0.00001   0.00010   0.00001   0.00011   1.92805
   A20        1.93855   0.00000  -0.00001  -0.00003  -0.00004   1.93850
   A21        1.94117  -0.00001  -0.00005   0.00001  -0.00005   1.94112
   A22        1.89052   0.00000   0.00002  -0.00001   0.00002   1.89054
   A23        1.87232   0.00000  -0.00001   0.00002   0.00001   1.87233
   A24        1.89120   0.00000  -0.00004   0.00000  -0.00004   1.89116
   A25        1.36253  -0.00001   0.00004   0.00011   0.00015   1.36268
   A26        1.41541  -0.00001   0.00005   0.00009   0.00014   1.41556
   A27        1.92575   0.00000  -0.00003   0.00003  -0.00001   1.92574
   A28        1.94825   0.00000   0.00012  -0.00006   0.00006   1.94832
   A29        1.92583   0.00001  -0.00010   0.00013   0.00003   1.92586
   A30        1.90300   0.00000  -0.00007   0.00003  -0.00004   1.90296
   A31        1.88897   0.00000   0.00003  -0.00004  -0.00001   1.88896
   A32        1.87025  -0.00001   0.00005  -0.00010  -0.00005   1.87019
   A33        1.51006   0.00000   0.00076  -0.00013   0.00063   1.51070
   A34        1.94106   0.00000   0.00001   0.00002   0.00003   1.94108
   A35        1.92812   0.00001  -0.00001   0.00005   0.00004   1.92817
   A36        1.93859  -0.00001  -0.00003  -0.00007  -0.00010   1.93849
   A37        1.87226   0.00000   0.00001   0.00000   0.00001   1.87228
   A38        1.89113   0.00000   0.00002  -0.00001   0.00000   1.89113
   A39        1.89054   0.00000   0.00001   0.00001   0.00001   1.89056
   A40        1.73760   0.00000   0.00012   0.00001   0.00014   1.73774
   A41        1.92584   0.00000   0.00009  -0.00001   0.00007   1.92592
   A42        1.94823   0.00000   0.00002   0.00004   0.00006   1.94829
   A43        1.92569   0.00001  -0.00001   0.00014   0.00012   1.92582
   A44        1.77138  -0.00001   0.00006  -0.00015  -0.00009   1.77129
   A45        2.20208  -0.00001  -0.00015  -0.00010  -0.00026   2.20182
   A46        1.90318  -0.00001  -0.00002  -0.00007  -0.00008   1.90310
   A47        1.88912  -0.00001  -0.00007  -0.00016  -0.00023   1.88889
   A48        1.86997   0.00001  -0.00002   0.00006   0.00004   1.87002
   A49        1.50982   0.00001  -0.00005   0.00025   0.00019   1.51001
   A50        2.10187  -0.00001   0.00016   0.00000   0.00015   2.10203
   A51        1.96540   0.00000  -0.00004  -0.00003  -0.00007   1.96533
   A52        2.20648   0.00002  -0.00010   0.00006  -0.00004   2.20644
   A53        2.10189   0.00001   0.00005   0.00007   0.00012   2.10201
   A54        1.96509   0.00002   0.00013   0.00003   0.00016   1.96525
   A55        2.20695  -0.00003  -0.00022  -0.00013  -0.00034   2.20661
    D1        3.10095   0.00000  -0.00002  -0.00026  -0.00028   3.10067
    D2       -0.00761   0.00000  -0.00004  -0.00005  -0.00010  -0.00771
    D3        0.08069   0.00000  -0.00008  -0.00005  -0.00012   0.08057
    D4       -3.02787   0.00000  -0.00010   0.00016   0.00006  -3.02781
    D5        2.60437   0.00000   0.00016   0.00012   0.00028   2.60465
    D6       -0.39927   0.00000   0.00005  -0.00008  -0.00003  -0.39930
    D7       -0.40426   0.00001   0.00009   0.00036   0.00044  -0.40382
    D8        2.87529   0.00000  -0.00002   0.00015   0.00013   2.87542
    D9        0.11614   0.00000  -0.00006   0.00009   0.00004   0.11617
   D10       -3.05773   0.00001   0.00003   0.00043   0.00046  -3.05727
   D11       -3.05709   0.00000  -0.00004  -0.00010  -0.00014  -3.05723
   D12        0.05223   0.00001   0.00005   0.00024   0.00029   0.05252
   D13        3.09991   0.00001   0.00028   0.00017   0.00045   3.10036
   D14        0.08028   0.00000   0.00020   0.00002   0.00021   0.08049
   D15       -0.00798   0.00000   0.00019  -0.00019   0.00000  -0.00798
   D16       -3.02762  -0.00001   0.00011  -0.00034  -0.00023  -3.02785
   D17        2.60611  -0.00001  -0.00050  -0.00034  -0.00085   2.60527
   D18       -0.39882   0.00000  -0.00024  -0.00015  -0.00038  -0.39921
   D19       -0.40185  -0.00001  -0.00059  -0.00051  -0.00110  -0.40295
   D20        2.87640  -0.00001  -0.00033  -0.00031  -0.00064   2.87577
   D21        1.07524   0.00000   0.00023   0.00018   0.00041   1.07565
   D22       -1.00181   0.00000   0.00022   0.00012   0.00035  -1.00146
   D23       -3.10016   0.00000   0.00024   0.00012   0.00036  -3.09980
   D24       -1.95932   0.00001   0.00037   0.00051   0.00088  -1.95844
   D25        2.24682   0.00000   0.00036   0.00046   0.00082   2.24764
   D26        0.14847   0.00000   0.00038   0.00046   0.00083   0.14930
   D27        2.98709   0.00000   0.00002   0.00006   0.00008   2.98717
   D28       -3.03573   0.00000  -0.00005   0.00014   0.00009  -3.03565
   D29        1.12823   0.00000  -0.00011   0.00021   0.00010   1.12834
   D30       -0.94897  -0.00001  -0.00009   0.00002  -0.00007  -0.94904
   D31       -0.25985  -0.00001  -0.00011  -0.00026  -0.00038  -0.26022
   D32        0.00051  -0.00001  -0.00019  -0.00018  -0.00037   0.00014
   D33       -2.11871   0.00000  -0.00024  -0.00011  -0.00035  -2.11906
   D34        2.08728  -0.00001  -0.00023  -0.00030  -0.00052   2.08675
   D35        0.14477  -0.00001  -0.00029  -0.00032  -0.00061   0.14416
   D36        3.12793  -0.00001  -0.00016  -0.00009  -0.00025   3.12768
   D37       -2.87682  -0.00001  -0.00014   0.00004  -0.00011  -2.87693
   D38        0.10634   0.00000  -0.00001   0.00027   0.00025   0.10659
   D39       -1.00043   0.00000  -0.00023  -0.00018  -0.00041  -1.00084
   D40       -3.09862   0.00000  -0.00031  -0.00016  -0.00048  -3.09909
   D41        1.07665   0.00000  -0.00022  -0.00014  -0.00036   1.07629
   D42        2.24937   0.00000  -0.00052  -0.00034  -0.00086   2.24852
   D43        0.15119  -0.00001  -0.00060  -0.00032  -0.00092   0.15027
   D44       -1.95674   0.00000  -0.00051  -0.00030  -0.00080  -1.95754
   D45       -3.03576   0.00000   0.00063  -0.00048   0.00016  -3.03560
   D46        1.12849   0.00000   0.00066  -0.00049   0.00017   1.12866
   D47       -0.94916   0.00000   0.00059  -0.00042   0.00017  -0.94899
   D48       -0.00063   0.00000   0.00092  -0.00034   0.00058  -0.00004
   D49       -2.11956   0.00000   0.00095  -0.00035   0.00059  -2.11897
   D50        2.08597   0.00000   0.00087  -0.00028   0.00059   2.08657
   D51        0.14371   0.00000   0.00013   0.00042   0.00055   0.14426
   D52        3.12829   0.00000  -0.00014   0.00021   0.00007   3.12836
   D53       -2.87661   0.00000  -0.00019   0.00025   0.00005  -2.87656
   D54        0.10797   0.00000  -0.00046   0.00003  -0.00043   0.10755
   D55       -0.18958   0.00000   0.00021  -0.00017   0.00003  -0.18955
   D56       -0.25886   0.00000   0.00023  -0.00021   0.00003  -0.25883
   D57        1.93718   0.00000   0.00026  -0.00021   0.00005   1.93724
   D58        1.86790   0.00000   0.00029  -0.00024   0.00005   1.86795
   D59       -2.30798   0.00000   0.00022  -0.00020   0.00002  -2.30797
   D60       -2.37727   0.00000   0.00025  -0.00023   0.00001  -2.37725
   D61        0.01945   0.00000  -0.00022   0.00017  -0.00004   0.01940
   D62        2.01885   0.00000  -0.00015   0.00018   0.00003   2.01889
   D63       -2.14527  -0.00001  -0.00020   0.00003  -0.00018  -2.14544
   D64        1.74662  -0.00001  -0.00013  -0.00017  -0.00030   1.74632
   D65       -0.38545  -0.00001  -0.00012  -0.00018  -0.00031  -0.38576
   D66       -2.42621   0.00000  -0.00015  -0.00011  -0.00025  -2.42646
   D67       -1.16764   0.00001   0.00009   0.00041   0.00049  -1.16715
   D68        1.74703   0.00000   0.00010  -0.00038  -0.00028   1.74675
   D69       -0.08976   0.00000  -0.00007  -0.00034  -0.00041  -0.09017
   D70       -0.38527   0.00000  -0.00001  -0.00035  -0.00035  -0.38562
   D71       -2.42615   0.00001   0.00009  -0.00015  -0.00007  -2.42621
   D72        0.54443   0.00001   0.00014   0.00019   0.00033   0.54476
   D73       -2.45060   0.00001   0.00040   0.00038   0.00078  -2.44982
   D74       -2.44926   0.00000   0.00000  -0.00003  -0.00002  -2.44928
   D75        0.83889   0.00000   0.00026   0.00017   0.00042   0.83932
         Item               Value     Threshold  Converged?
 Maximum Force            0.000047     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.002257     0.001800     NO 
 RMS     Displacement     0.000456     0.001200     YES
 Predicted change in Energy=-9.129143D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.032261   -0.463378    0.415503
      2          6           0        0.047655   -0.021581    1.695219
      3          6           0        1.231559   -0.011244    2.572455
      4          6           0        2.490608   -0.321082    2.182638
      5          1           0       -0.935652   -0.440912   -0.087631
      6          1           0       -0.873846    0.335022    2.157730
      7          1           0        1.043064    0.303049    3.600044
      8          1           0        3.265330   -0.226464    2.945106
      9          7           0        1.250221   -2.125933   -1.161557
     10          7           0        4.013157   -0.315540    0.081086
     11          6           0        5.194866    0.116539    0.820153
     12          1           0        6.063822   -0.499237    0.549487
     13          1           0        5.037220    0.032644    1.893672
     14          6           0        4.243295   -0.257770   -1.357327
     15          1           0        3.323559   -0.478811   -1.896950
     16          1           0        5.023161   -0.967004   -1.672040
     17          6           0        0.023088   -2.531183   -1.839262
     18          1           0       -0.271796   -3.550735   -1.552332
     19          1           0        0.166414   -2.527387   -2.928751
     20          1           0        5.449559    1.160612    0.588166
     21          1           0        4.581007    0.746502   -1.650298
     22          1           0       -0.796986   -1.857059   -1.599764
     23          6           0        2.362596   -2.994937   -1.525772
     24          1           0        3.243677   -2.750118   -0.934472
     25          1           0        2.611796   -2.908561   -2.593806
     26          1           0        2.103496   -4.046561   -1.337491
     27          5           0        1.335828   -1.113826   -0.172534
     28          5           0        2.756809   -0.619491    0.663284
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353919   0.000000
     3  C    2.509020   1.473526   0.000000
     4  C    3.030922   2.509044   1.353943   0.000000
     5  H    1.091103   2.078770   3.457958   4.111902   0.000000
     6  H    2.119866   1.090984   2.173621   3.427922   2.376455
     7  H    3.427891   2.173610   1.090986   2.119897   4.250617
     8  H    4.111903   3.457980   2.078800   1.091101   5.185723
     9  N    2.595117   3.746416   4.291282   3.997461   2.961529
    10  N    3.997652   4.291509   3.746572   2.595132   4.953272
    11  C    5.210809   5.222892   4.335284   3.059557   6.222385
    12  H    6.033155   6.142892   5.261302   3.932783   7.028653
    13  H    5.242198   4.993805   3.865971   2.587249   6.310707
    14  C    4.573620   5.193960   4.957268   3.950604   5.335463
    15  H    4.022476   4.883061   4.956880   4.166740   4.627737
    16  H    5.433282   6.081770   5.771088   4.657208   6.188262
    17  C    3.059390   4.334889   5.222427   5.210460   2.890784
    18  H    3.673771   4.806616   5.639321   5.657874   3.501007
    19  H    3.932195   5.260634   6.142375   6.032906   3.693222
    20  H    5.658115   5.639479   4.806472   3.673303   6.617591
    21  H    5.140276   5.686275   5.442851   4.494542   5.855375
    22  H    2.586754   3.865140   4.992939   5.241571   2.076354
    23  C    3.950670   4.957276   5.193951   4.573641   4.412452
    24  H    4.167109   4.957292   4.883501   4.022897   4.849367
    25  H    4.657130   5.771067   6.081920   5.433613   4.995458
    26  H    4.494686   5.442819   5.686101   5.140074   4.878450
    27  B    1.571036   2.518112   2.959986   2.740218   2.370579
    28  B    2.740242   2.960051   2.518191   1.571098   3.772271
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.399132   0.000000
     8  H    4.250647   2.376509   0.000000
     9  N    4.646034   5.349366   4.953113   0.000000
    10  N    5.349624   4.646200   2.961383   3.529236   0.000000
    11  C    6.218208   5.000004   2.890706   4.951371   1.459228
    12  H    7.170333   5.929383   3.693908   5.361396   2.111485
    13  H    5.924683   4.351794   2.076595   5.323086   2.110783
    14  C    6.236358   5.927186   4.412292   3.533674   1.457852
    15  H    5.892449   6.002408   4.848976   2.748189   2.101150
    16  H    7.151021   6.726744   4.995639   3.979797   2.125551
    17  C    4.999557   6.217659   6.222060   1.459235   4.951512
    18  H    5.406120   6.567152   6.617324   2.121156   5.612074
    19  H    5.928559   7.169731   7.028493   2.111581   5.361793
    20  H    6.567388   5.405925   3.500000   5.612250   2.121180
    21  H    6.665270   6.346636   4.878054   4.425368   2.109046
    22  H    4.350849   5.923669   6.310078   2.110775   5.323440
    23  C    5.927172   6.236335   5.335552   1.457806   3.533485
    24  H    6.002816   5.892908   4.628220   2.101200   2.747841
    25  H    6.726636   7.151164   6.188723   2.125495   3.980279
    26  H    6.346606   6.665049   5.855223   2.108991   4.424895
    27  B    3.523060   4.040494   3.772275   1.417694   2.805294
    28  B    4.040559   3.523147   2.370606   2.805213   1.417657
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098875   0.000000
    13  H    1.088270   1.773032   0.000000
    14  C    2.405621   2.647369   3.359115   0.000000
    15  H    3.352444   3.673488   4.191304   1.089021   0.000000
    16  H    2.722972   2.497391   3.703214   1.100113   1.782573
    17  C    6.389852   6.806276   6.756444   4.817761   3.886987
    18  H    6.997283   7.339573   7.273321   5.591752   4.741525
    19  H    6.806611   7.140795   7.316712   4.923565   3.902415
    20  H    1.099443   1.770287   1.773889   2.692921   3.658331
    21  H    2.622366   2.930812   3.643823   1.099292   1.772965
    22  H    6.756727   7.316668   7.057834   5.293480   4.355086
    23  C    4.817302   4.922833   5.292679   3.325280   2.718844
    24  H    3.886331   3.901514   4.354188   2.718426   2.468113
    25  H    5.242003   5.253724   5.888194   3.349233   2.626005
    26  H    5.616351   5.641664   5.973865   4.351330   3.811875
    27  B    4.170299   4.822132   4.391344   3.254217   2.707015
    28  B    2.551562   3.311155   2.671968   2.534433   2.625984
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.241694   0.000000
    18  H    5.892926   1.099441   0.000000
    19  H    5.253771   1.098882   1.770254   0.000000
    20  H    3.133225   6.997739   7.714430   7.340413   0.000000
    21  H    1.769767   5.617255   6.482711   5.642821   2.436512
    22  H    5.888253   1.088266   1.773869   1.773044   7.274111
    23  C    3.348509   2.405544   2.692516   2.647672   5.591660
    24  H    2.624893   3.352428   3.658045   3.673731   4.741113
    25  H    3.230167   2.722712   3.132437   2.497474   5.893727
    26  H    4.256764   2.622259   2.435983   2.931259   6.482203
    27  B    3.983278   2.551504   3.229059   3.310954   4.761776
    28  B    3.272745   4.170196   4.761679   4.822129   3.228825
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.975273   0.000000
    23  C    4.351462   3.359047   0.000000
    24  H    3.811457   4.191315   1.088979   0.000000
    25  H    4.257638   3.703184   1.100117   1.782629   0.000000
    26  H    5.404569   3.643556   1.099316   1.772908   1.769672
    27  B    4.021915   2.671755   2.534578   2.626383   3.272878
    28  B    3.247506   4.391174   3.254245   2.707293   3.983655
                   26         27         28
    26  H    0.000000
    27  B    3.247672   0.000000
    28  B    4.021782   1.721088   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.372294    1.599168    0.644076
      2          6           0        0.653883    2.706047    0.341093
      3          6           0       -0.652190    2.706409   -0.341147
      4          6           0       -1.371359    1.599926   -0.643888
      5          1           0        2.340967    1.770861    1.115985
      6          1           0        1.052161    3.693684    0.578146
      7          1           0       -1.049809    3.694270   -0.578382
      8          1           0       -2.340051    1.772160   -1.115559
      9          7           0        1.757501   -0.839564   -0.155198
     10          7           0       -1.758064   -0.838664    0.155140
     11          6           0       -3.193436   -0.797980   -0.104470
     12          1           0       -3.511649   -1.699458   -0.646322
     13          1           0       -3.458350    0.071886   -0.702372
     14          6           0       -1.394167   -2.033390    0.907166
     15          1           0       -0.342108   -1.999033    1.186374
     16          1           0       -1.581942   -2.949821    0.328248
     17          6           0        3.193024   -0.799329    0.103685
     18          1           0        3.765607   -0.763735   -0.834214
     19          1           0        3.511190   -1.700420    0.646222
     20          1           0       -3.766491   -0.761220    0.833097
     21          1           0       -1.992002   -2.102788    1.827068
     22          1           0        3.458640    0.071011    0.700577
     23          6           0        1.392874   -2.034379   -0.906638
     24          1           0        0.340741   -1.999961   -1.185397
     25          1           0        1.580940   -2.950684   -0.327610
     26          1           0        1.990255   -2.104201   -1.826832
     27          5           0        0.846904    0.202400    0.152995
     28          5           0       -0.846841    0.202844   -0.152570
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0159400      0.8377336      0.5051475
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are   260 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   260 basis functions,   448 primitive gaussians,   260 cartesian basis functions
    44 alpha electrons       44 beta electrons
       nuclear repulsion energy       660.5695578089 Hartrees.
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   50 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   260 RedAO= T  NBF=   260
 NBsUse=   260 1.00D-06 NBFU=   260
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess 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) (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) (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)
                 (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) (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) (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) (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) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 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.
 Keep R1 ints in memory in canonical form, NReq=584989123.
 SCF Done:  E(RB3LYP) =  -473.750207993     A.U. after    7 cycles
             Convg  =    0.4358D-08             -V/T =  2.0099
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000008255   -0.000005662   -0.000021467
      2        6           0.000008738    0.000004145    0.000026636
      3        6          -0.000007017   -0.000003126   -0.000004049
      4        6           0.000004709    0.000004150   -0.000021811
      5        1          -0.000000587   -0.000000466    0.000003064
      6        1           0.000000052    0.000003418   -0.000000868
      7        1           0.000003208    0.000000976   -0.000000439
      8        1          -0.000003382   -0.000002918    0.000004326
      9        7          -0.000011769    0.000013366   -0.000007526
     10        7           0.000012675    0.000006643   -0.000034125
     11        6          -0.000015306   -0.000007164   -0.000007974
     12        1           0.000007826    0.000007587    0.000003128
     13        1          -0.000000716    0.000000983   -0.000001244
     14        6          -0.000002068   -0.000007851    0.000024038
     15        1           0.000000037    0.000000469   -0.000000744
     16        1           0.000000802    0.000005536   -0.000003795
     17        6           0.000008712    0.000003347    0.000005172
     18        1          -0.000000739   -0.000002387    0.000001078
     19        1          -0.000000438   -0.000003813    0.000000146
     20        1           0.000004298    0.000000556   -0.000001263
     21        1          -0.000000547    0.000003308   -0.000002243
     22        1           0.000000114   -0.000002937   -0.000001877
     23        6          -0.000036394   -0.000033496   -0.000017019
     24        1           0.000017761    0.000018556    0.000011026
     25        1           0.000013367    0.000007514    0.000006718
     26        1           0.000003618    0.000006047    0.000006455
     27        5           0.000018581   -0.000023409    0.000007217
     28        5          -0.000017283    0.000006627    0.000027439
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000036394 RMS     0.000011473

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000021053 RMS     0.000004548
 Search for a local minimum.
 Step number  44 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
                                                     36   37   38   39   40
                                                     41   42   43   44
 DE= -1.08D-07 DEPred=-9.13D-08 R= 1.19D+00
 Trust test= 1.19D+00 RLast= 4.78D-03 DXMaxT set to 3.00D+00
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  1  1  1
 ITU=  0  0  1  0
     Eigenvalues ---    0.00099   0.00130   0.00156   0.00251   0.00304
     Eigenvalues ---    0.00782   0.00986   0.01011   0.01287   0.01414
     Eigenvalues ---    0.01552   0.01817   0.01923   0.02032   0.02237
     Eigenvalues ---    0.02380   0.02560   0.03115   0.03889   0.04824
     Eigenvalues ---    0.05268   0.05768   0.06769   0.07015   0.07259
     Eigenvalues ---    0.07343   0.07483   0.08334   0.09220   0.09615
     Eigenvalues ---    0.09890   0.11117   0.11643   0.11873   0.13429
     Eigenvalues ---    0.13847   0.15267   0.15839   0.15954   0.16028
     Eigenvalues ---    0.16075   0.16250   0.16318   0.17557   0.17823
     Eigenvalues ---    0.18954   0.20247   0.20645   0.21906   0.22146
     Eigenvalues ---    0.25047   0.25525   0.27041   0.28530   0.30508
     Eigenvalues ---    0.31183   0.31836   0.31877   0.32021   0.32395
     Eigenvalues ---    0.33290   0.34962   0.35016   0.35271   0.35565
     Eigenvalues ---    0.35618   0.35832   0.36728   0.37205   0.37279
     Eigenvalues ---    0.37526   0.37849   0.39078   0.40965   0.42713
     Eigenvalues ---    0.43666   0.49144   0.56993
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41   40
 RFO step:  Lambda=-7.76761699D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.12046   -0.06172   -0.09898    0.04674   -0.00650
 Iteration  1 RMS(Cart)=  0.00022139 RMS(Int)=  0.00000022
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000022
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.55854   0.00002  -0.00001   0.00006   0.00005   2.55858
    R2        2.06189   0.00000   0.00000   0.00000   0.00000   2.06189
    R3        2.96883   0.00001   0.00000   0.00003   0.00003   2.96886
    R4        2.78456  -0.00001   0.00003  -0.00002   0.00000   2.78456
    R5        2.06166   0.00000   0.00000   0.00000   0.00000   2.06166
    R6        2.55858   0.00000   0.00000   0.00000   0.00000   2.55858
    R7        2.06167   0.00000   0.00000   0.00000   0.00000   2.06166
    R8        2.06188   0.00000   0.00000   0.00000  -0.00001   2.06188
    R9        2.96895  -0.00002  -0.00002  -0.00003  -0.00005   2.96889
   R10        2.75756  -0.00001  -0.00002  -0.00001  -0.00003   2.75753
   R11        2.75485   0.00000  -0.00002   0.00001  -0.00001   2.75484
   R12        2.67905   0.00000   0.00002  -0.00003  -0.00001   2.67905
   R13        2.75754   0.00000   0.00000  -0.00001  -0.00001   2.75753
   R14        2.75494  -0.00002  -0.00001  -0.00006  -0.00007   2.75487
   R15        2.67898   0.00001   0.00003   0.00001   0.00004   2.67902
   R16        2.07657   0.00000  -0.00002   0.00002   0.00000   2.07657
   R17        2.05653   0.00000   0.00001  -0.00001   0.00000   2.05653
   R18        2.07765   0.00000   0.00000   0.00000   0.00000   2.07765
   R19        9.30281   0.00001  -0.00042   0.00070   0.00028   9.30309
   R20        7.37279  -0.00001  -0.00053   0.00075   0.00022   7.37301
   R21        2.05795   0.00000   0.00001  -0.00002  -0.00001   2.05794
   R22        2.07891   0.00000   0.00000   0.00000   0.00000   2.07891
   R23        2.07736   0.00000   0.00001   0.00000   0.00001   2.07737
   R24        6.10413   0.00000  -0.00058   0.00074   0.00016   6.10429
   R25        2.07764   0.00000   0.00000   0.00000   0.00001   2.07765
   R26        2.07659   0.00000   0.00000   0.00000   0.00000   2.07659
   R27        2.05653   0.00000   0.00000   0.00000   0.00000   2.05653
   R28        2.05787   0.00002   0.00003  -0.00001   0.00002   2.05790
   R29        2.07892   0.00000   0.00000   0.00000   0.00000   2.07892
   R30        2.07741  -0.00001   0.00000  -0.00002  -0.00002   2.07739
   R31        3.25238   0.00000  -0.00005  -0.00001  -0.00006   3.25232
    A1        2.02553   0.00000   0.00002  -0.00001   0.00001   2.02553
    A2        2.07083   0.00000   0.00001  -0.00002  -0.00001   2.07081
    A3        2.17973   0.00000  -0.00002   0.00004   0.00001   2.17975
    A4        2.18233   0.00000   0.00000   0.00000  -0.00001   2.18233
    A5        2.09181   0.00000   0.00002   0.00000   0.00001   2.09182
    A6        2.00861   0.00000  -0.00001   0.00001  -0.00001   2.00860
    A7        2.18234   0.00000   0.00001  -0.00001   0.00000   2.18234
    A8        2.00859   0.00000  -0.00002   0.00002   0.00000   2.00859
    A9        2.09182   0.00000   0.00001  -0.00001  -0.00001   2.09182
   A10        2.02554  -0.00001   0.00002  -0.00003   0.00000   2.02554
   A11        2.07083   0.00000  -0.00004  -0.00001  -0.00005   2.07079
   A12        2.17968   0.00000   0.00002   0.00004   0.00006   2.17974
   A13        1.93917   0.00000   0.00003   0.00001   0.00003   1.93921
   A14        2.18101   0.00001   0.00002   0.00002   0.00004   2.18105
   A15        2.15770  -0.00001  -0.00005  -0.00004  -0.00009   2.15760
   A16        1.93923   0.00000   0.00003  -0.00001   0.00002   1.93924
   A17        2.18115  -0.00001  -0.00006  -0.00001  -0.00006   2.18109
   A18        2.15747   0.00001   0.00002   0.00002   0.00004   2.15751
   A19        1.92805   0.00000   0.00002   0.00006   0.00008   1.92813
   A20        1.93850   0.00000   0.00000  -0.00002  -0.00003   1.93848
   A21        1.94112   0.00000  -0.00001   0.00003   0.00002   1.94115
   A22        1.89054   0.00000   0.00000  -0.00001  -0.00001   1.89053
   A23        1.87233   0.00000   0.00000  -0.00006  -0.00005   1.87228
   A24        1.89116   0.00000  -0.00001   0.00000  -0.00001   1.89115
   A25        1.36268  -0.00001  -0.00001  -0.00015  -0.00016   1.36252
   A26        1.41556  -0.00001  -0.00004  -0.00016  -0.00020   1.41536
   A27        1.92574   0.00000   0.00000   0.00000   0.00000   1.92574
   A28        1.94832   0.00000   0.00001   0.00003   0.00004   1.94836
   A29        1.92586   0.00000   0.00001  -0.00002   0.00000   1.92586
   A30        1.90296   0.00000  -0.00001   0.00000   0.00000   1.90296
   A31        1.88896   0.00000  -0.00001  -0.00001  -0.00002   1.88894
   A32        1.87019   0.00000  -0.00001  -0.00001  -0.00002   1.87017
   A33        1.51070   0.00000   0.00009  -0.00016  -0.00007   1.51063
   A34        1.94108   0.00000   0.00001   0.00001   0.00002   1.94110
   A35        1.92817   0.00000   0.00000   0.00000   0.00000   1.92817
   A36        1.93849   0.00000  -0.00001   0.00002   0.00001   1.93850
   A37        1.87228   0.00000   0.00000  -0.00002  -0.00002   1.87226
   A38        1.89113   0.00000   0.00000   0.00000   0.00000   1.89113
   A39        1.89056   0.00000  -0.00001  -0.00001  -0.00001   1.89054
   A40        1.73774   0.00000   0.00009  -0.00011  -0.00002   1.73772
   A41        1.92592  -0.00001  -0.00001  -0.00007  -0.00008   1.92583
   A42        1.94829   0.00000   0.00000   0.00004   0.00005   1.94834
   A43        1.92582   0.00000   0.00004   0.00000   0.00003   1.92585
   A44        1.77129  -0.00001  -0.00004  -0.00006  -0.00010   1.77119
   A45        2.20182   0.00000  -0.00011   0.00007  -0.00005   2.20178
   A46        1.90310   0.00000  -0.00004  -0.00003  -0.00007   1.90303
   A47        1.88889   0.00000  -0.00002   0.00001  -0.00001   1.88889
   A48        1.87002   0.00001   0.00003   0.00005   0.00009   1.87010
   A49        1.51001   0.00001   0.00007   0.00004   0.00011   1.51012
   A50        2.10203   0.00000   0.00002   0.00002   0.00004   2.10207
   A51        1.96533   0.00000  -0.00001  -0.00004  -0.00004   1.96528
   A52        2.20644   0.00001  -0.00002   0.00005   0.00003   2.20648
   A53        2.10201   0.00000   0.00001   0.00001   0.00002   2.10204
   A54        1.96525   0.00001   0.00005   0.00000   0.00005   1.96530
   A55        2.20661  -0.00001  -0.00007  -0.00002  -0.00009   2.20652
    D1        3.10067   0.00000  -0.00006   0.00003  -0.00003   3.10064
    D2       -0.00771   0.00000   0.00001  -0.00007  -0.00006  -0.00777
    D3        0.08057   0.00000  -0.00009  -0.00002  -0.00011   0.08046
    D4       -3.02781   0.00000  -0.00003  -0.00011  -0.00014  -3.02795
    D5        2.60465   0.00000   0.00011   0.00012   0.00022   2.60487
    D6       -0.39930   0.00000   0.00010  -0.00009   0.00001  -0.39929
    D7       -0.40382   0.00000   0.00007   0.00007   0.00014  -0.40368
    D8        2.87542   0.00000   0.00006  -0.00013  -0.00007   2.87534
    D9        0.11617   0.00000   0.00001   0.00008   0.00009   0.11626
   D10       -3.05727   0.00000   0.00004   0.00003   0.00007  -3.05719
   D11       -3.05723   0.00000  -0.00004   0.00017   0.00012  -3.05710
   D12        0.05252   0.00000  -0.00002   0.00012   0.00010   0.05263
   D13        3.10036   0.00000   0.00003   0.00010   0.00013   3.10049
   D14        0.08049   0.00000   0.00004   0.00000   0.00004   0.08053
   D15       -0.00798   0.00000   0.00001   0.00014   0.00015  -0.00783
   D16       -3.02785   0.00000   0.00001   0.00005   0.00006  -3.02779
   D17        2.60527   0.00000  -0.00008  -0.00019  -0.00027   2.60500
   D18       -0.39921   0.00000  -0.00003  -0.00012  -0.00015  -0.39936
   D19       -0.40295   0.00000  -0.00007  -0.00029  -0.00036  -0.40331
   D20        2.87577   0.00000  -0.00002  -0.00022  -0.00024   2.87552
   D21        1.07565   0.00000   0.00021   0.00016   0.00037   1.07602
   D22       -1.00146   0.00000   0.00020   0.00018   0.00038  -1.00108
   D23       -3.09980   0.00000   0.00021   0.00017   0.00039  -3.09941
   D24       -1.95844   0.00000   0.00027   0.00028   0.00055  -1.95789
   D25        2.24764   0.00000   0.00026   0.00030   0.00055   2.24819
   D26        0.14930   0.00000   0.00027   0.00029   0.00056   0.14986
   D27        2.98717   0.00000   0.00006  -0.00020  -0.00014   2.98703
   D28       -3.03565   0.00000   0.00000  -0.00015  -0.00015  -3.03580
   D29        1.12834   0.00000   0.00006  -0.00009  -0.00003   1.12830
   D30       -0.94904   0.00000   0.00000  -0.00019  -0.00019  -0.94923
   D31       -0.26022   0.00000   0.00000  -0.00031  -0.00030  -0.26053
   D32        0.00014   0.00000  -0.00005  -0.00026  -0.00032  -0.00017
   D33       -2.11906   0.00000   0.00001  -0.00020  -0.00020  -2.11926
   D34        2.08675   0.00000  -0.00006  -0.00030  -0.00036   2.08639
   D35        0.14416   0.00000  -0.00012  -0.00005  -0.00017   0.14399
   D36        3.12768   0.00000  -0.00011   0.00017   0.00007   3.12775
   D37       -2.87693   0.00000  -0.00005   0.00007   0.00002  -2.87691
   D38        0.10659   0.00000  -0.00005   0.00030   0.00026   0.10685
   D39       -1.00084   0.00000   0.00001   0.00002   0.00003  -1.00081
   D40       -3.09909   0.00000   0.00000   0.00001   0.00001  -3.09908
   D41        1.07629   0.00000   0.00002   0.00001   0.00003   1.07631
   D42        2.24852   0.00000   0.00006   0.00007   0.00013   2.24865
   D43        0.15027   0.00000   0.00005   0.00006   0.00012   0.15038
   D44       -1.95754   0.00000   0.00007   0.00006   0.00013  -1.95741
   D45       -3.03560   0.00000   0.00004  -0.00007  -0.00003  -3.03563
   D46        1.12866   0.00000   0.00004  -0.00010  -0.00005   1.12860
   D47       -0.94899   0.00000   0.00004  -0.00009  -0.00005  -0.94904
   D48       -0.00004   0.00000  -0.00002  -0.00012  -0.00014  -0.00018
   D49       -2.11897   0.00000  -0.00002  -0.00015  -0.00017  -2.11914
   D50        2.08657   0.00000  -0.00001  -0.00015  -0.00016   2.08641
   D51        0.14426   0.00000   0.00008  -0.00012  -0.00004   0.14421
   D52        3.12836   0.00000   0.00004  -0.00020  -0.00016   3.12819
   D53       -2.87656   0.00000   0.00014  -0.00006   0.00008  -2.87648
   D54        0.10755   0.00000   0.00010  -0.00014  -0.00004   0.10750
   D55       -0.18955   0.00000  -0.00004   0.00000  -0.00004  -0.18959
   D56       -0.25883   0.00000  -0.00004  -0.00002  -0.00005  -0.25889
   D57        1.93724   0.00000  -0.00004   0.00000  -0.00003   1.93720
   D58        1.86795   0.00000  -0.00003  -0.00001  -0.00005   1.86790
   D59       -2.30797   0.00000  -0.00005  -0.00004  -0.00008  -2.30805
   D60       -2.37725   0.00000  -0.00004  -0.00005  -0.00010  -2.37735
   D61        0.01940   0.00000   0.00006   0.00022   0.00027   0.01968
   D62        2.01889   0.00000   0.00007   0.00022   0.00029   2.01918
   D63       -2.14544   0.00000   0.00000   0.00028   0.00028  -2.14516
   D64        1.74632   0.00000  -0.00008   0.00002  -0.00005   1.74626
   D65       -0.38576   0.00000  -0.00008   0.00000  -0.00008  -0.38584
   D66       -2.42646   0.00000  -0.00006   0.00001  -0.00005  -2.42650
   D67       -1.16715   0.00001   0.00009   0.00023   0.00032  -1.16683
   D68        1.74675   0.00000   0.00002  -0.00018  -0.00016   1.74659
   D69       -0.09017   0.00000  -0.00006  -0.00004  -0.00010  -0.09027
   D70       -0.38562   0.00001   0.00007  -0.00010  -0.00003  -0.38565
   D71       -2.42621   0.00000   0.00009  -0.00012  -0.00003  -2.42625
   D72        0.54476   0.00000  -0.00003   0.00016   0.00013   0.54489
   D73       -2.44982   0.00000   0.00001   0.00023   0.00024  -2.44959
   D74       -2.44928   0.00000  -0.00004  -0.00006  -0.00010  -2.44938
   D75        0.83932   0.00000   0.00000   0.00001   0.00001   0.83933
         Item               Value     Threshold  Converged?
 Maximum Force            0.000021     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.001034     0.001800     YES
 RMS     Displacement     0.000221     0.001200     YES
 Predicted change in Energy=-1.661338D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3539         -DE/DX =    0.0                 !
 ! R2    R(1,5)                  1.0911         -DE/DX =    0.0                 !
 ! R3    R(1,27)                 1.571          -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.4735         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.091          -DE/DX =    0.0                 !
 ! R6    R(3,4)                  1.3539         -DE/DX =    0.0                 !
 ! R7    R(3,7)                  1.091          -DE/DX =    0.0                 !
 ! R8    R(4,8)                  1.0911         -DE/DX =    0.0                 !
 ! R9    R(4,28)                 1.5711         -DE/DX =    0.0                 !
 ! R10   R(9,17)                 1.4592         -DE/DX =    0.0                 !
 ! R11   R(9,23)                 1.4578         -DE/DX =    0.0                 !
 ! R12   R(9,27)                 1.4177         -DE/DX =    0.0                 !
 ! R13   R(10,11)                1.4592         -DE/DX =    0.0                 !
 ! R14   R(10,14)                1.4579         -DE/DX =    0.0                 !
 ! R15   R(10,28)                1.4177         -DE/DX =    0.0                 !
 ! R16   R(11,12)                1.0989         -DE/DX =    0.0                 !
 ! R17   R(11,13)                1.0883         -DE/DX =    0.0                 !
 ! R18   R(11,20)                1.0994         -DE/DX =    0.0                 !
 ! R19   R(12,23)                4.9228         -DE/DX =    0.0                 !
 ! R20   R(12,24)                3.9015         -DE/DX =    0.0                 !
 ! R21   R(14,15)                1.089          -DE/DX =    0.0                 !
 ! R22   R(14,16)                1.1001         -DE/DX =    0.0                 !
 ! R23   R(14,21)                1.0993         -DE/DX =    0.0                 !
 ! R24   R(16,25)                3.2302         -DE/DX =    0.0                 !
 ! R25   R(17,18)                1.0994         -DE/DX =    0.0                 !
 ! R26   R(17,19)                1.0989         -DE/DX =    0.0                 !
 ! R27   R(17,22)                1.0883         -DE/DX =    0.0                 !
 ! R28   R(23,24)                1.089          -DE/DX =    0.0                 !
 ! R29   R(23,25)                1.1001         -DE/DX =    0.0                 !
 ! R30   R(23,26)                1.0993         -DE/DX =    0.0                 !
 ! R31   R(27,28)                1.7211         -DE/DX =    0.0                 !
 ! A1    A(2,1,5)              116.054          -DE/DX =    0.0                 !
 ! A2    A(2,1,27)             118.6496         -DE/DX =    0.0                 !
 ! A3    A(5,1,27)             124.8895         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              125.0385         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              119.8519         -DE/DX =    0.0                 !
 ! A6    A(3,2,6)              115.0847         -DE/DX =    0.0                 !
 ! A7    A(2,3,4)              125.0388         -DE/DX =    0.0                 !
 ! A8    A(2,3,7)              115.0837         -DE/DX =    0.0                 !
 ! A9    A(4,3,7)              119.8527         -DE/DX =    0.0                 !
 ! A10   A(3,4,8)              116.055          -DE/DX =    0.0                 !
 ! A11   A(3,4,28)             118.6499         -DE/DX =    0.0                 !
 ! A12   A(8,4,28)             124.8867         -DE/DX =    0.0                 !
 ! A13   A(17,9,23)            111.1064         -DE/DX =    0.0                 !
 ! A14   A(17,9,27)            124.9624         -DE/DX =    0.0                 !
 ! A15   A(23,9,27)            123.6269         -DE/DX =    0.0                 !
 ! A16   A(11,10,14)           111.1096         -DE/DX =    0.0                 !
 ! A17   A(11,10,28)           124.9708         -DE/DX =    0.0                 !
 ! A18   A(14,10,28)           123.614          -DE/DX =    0.0                 !
 ! A19   A(10,11,12)           110.469          -DE/DX =    0.0                 !
 ! A20   A(10,11,13)           111.0681         -DE/DX =    0.0                 !
 ! A21   A(10,11,20)           111.2181         -DE/DX =    0.0                 !
 ! A22   A(12,11,13)           108.32           -DE/DX =    0.0                 !
 ! A23   A(12,11,20)           107.2768         -DE/DX =    0.0                 !
 ! A24   A(13,11,20)           108.3553         -DE/DX =    0.0                 !
 ! A25   A(11,12,23)            78.0759         -DE/DX =    0.0                 !
 ! A26   A(11,12,24)            81.1054         -DE/DX =    0.0                 !
 ! A27   A(10,14,15)           110.3369         -DE/DX =    0.0                 !
 ! A28   A(10,14,16)           111.6305         -DE/DX =    0.0                 !
 ! A29   A(10,14,21)           110.3438         -DE/DX =    0.0                 !
 ! A30   A(15,14,16)           109.0318         -DE/DX =    0.0                 !
 ! A31   A(15,14,21)           108.2295         -DE/DX =    0.0                 !
 ! A32   A(16,14,21)           107.1543         -DE/DX =    0.0                 !
 ! A33   A(14,16,25)            86.5567         -DE/DX =    0.0                 !
 ! A34   A(9,17,18)            111.2158         -DE/DX =    0.0                 !
 ! A35   A(9,17,19)            110.4758         -DE/DX =    0.0                 !
 ! A36   A(9,17,22)            111.0672         -DE/DX =    0.0                 !
 ! A37   A(18,17,19)           107.2735         -DE/DX =    0.0                 !
 ! A38   A(18,17,22)           108.3541         -DE/DX =    0.0                 !
 ! A39   A(19,17,22)           108.3209         -DE/DX =    0.0                 !
 ! A40   A(9,23,12)             99.5653         -DE/DX =    0.0                 !
 ! A41   A(9,23,24)            110.3468         -DE/DX =    0.0                 !
 ! A42   A(9,23,25)            111.629          -DE/DX =    0.0                 !
 ! A43   A(9,23,26)            110.3411         -DE/DX =    0.0                 !
 ! A44   A(12,23,25)           101.4872         -DE/DX =    0.0                 !
 ! A45   A(12,23,26)           126.1552         -DE/DX =    0.0                 !
 ! A46   A(24,23,25)           109.0397         -DE/DX =    0.0                 !
 ! A47   A(24,23,26)           108.2257         -DE/DX =    0.0                 !
 ! A48   A(25,23,26)           107.144          -DE/DX =    0.0                 !
 ! A49   A(16,25,23)            86.5174         -DE/DX =    0.0                 !
 ! A50   A(1,27,9)             120.4372         -DE/DX =    0.0                 !
 ! A51   A(1,27,28)            112.605          -DE/DX =    0.0                 !
 ! A52   A(9,27,28)            126.4199         -DE/DX =    0.0                 !
 ! A53   A(4,28,10)            120.4366         -DE/DX =    0.0                 !
 ! A54   A(4,28,27)            112.6004         -DE/DX =    0.0                 !
 ! A55   A(10,28,27)           126.4292         -DE/DX =    0.0                 !
 ! D1    D(5,1,2,3)            177.6554         -DE/DX =    0.0                 !
 ! D2    D(5,1,2,6)             -0.4417         -DE/DX =    0.0                 !
 ! D3    D(27,1,2,3)             4.6162         -DE/DX =    0.0                 !
 ! D4    D(27,1,2,6)          -173.4809         -DE/DX =    0.0                 !
 ! D5    D(2,1,27,9)           149.2353         -DE/DX =    0.0                 !
 ! D6    D(2,1,27,28)          -22.8783         -DE/DX =    0.0                 !
 ! D7    D(5,1,27,9)           -23.1372         -DE/DX =    0.0                 !
 ! D8    D(5,1,27,28)          164.7492         -DE/DX =    0.0                 !
 ! D9    D(1,2,3,4)              6.6561         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,7)           -175.1684         -DE/DX =    0.0                 !
 ! D11   D(6,2,3,4)           -175.1662         -DE/DX =    0.0                 !
 ! D12   D(6,2,3,7)              3.0093         -DE/DX =    0.0                 !
 ! D13   D(2,3,4,8)            177.6374         -DE/DX =    0.0                 !
 ! D14   D(2,3,4,28)             4.6118         -DE/DX =    0.0                 !
 ! D15   D(7,3,4,8)             -0.4573         -DE/DX =    0.0                 !
 ! D16   D(7,3,4,28)          -173.4829         -DE/DX =    0.0                 !
 ! D17   D(3,4,28,10)          149.2707         -DE/DX =    0.0                 !
 ! D18   D(3,4,28,27)          -22.8729         -DE/DX =    0.0                 !
 ! D19   D(8,4,28,10)          -23.0872         -DE/DX =    0.0                 !
 ! D20   D(8,4,28,27)          164.7692         -DE/DX =    0.0                 !
 ! D21   D(23,9,17,18)          61.6301         -DE/DX =    0.0                 !
 ! D22   D(23,9,17,19)         -57.3795         -DE/DX =    0.0                 !
 ! D23   D(23,9,17,22)        -177.6054         -DE/DX =    0.0                 !
 ! D24   D(27,9,17,18)        -112.2104         -DE/DX =    0.0                 !
 ! D25   D(27,9,17,19)         128.7801         -DE/DX =    0.0                 !
 ! D26   D(27,9,17,22)           8.5542         -DE/DX =    0.0                 !
 ! D27   D(17,9,23,12)         171.1523         -DE/DX =    0.0                 !
 ! D28   D(17,9,23,24)        -173.9297         -DE/DX =    0.0                 !
 ! D29   D(17,9,23,25)          64.6489         -DE/DX =    0.0                 !
 ! D30   D(17,9,23,26)         -54.376          -DE/DX =    0.0                 !
 ! D31   D(27,9,23,12)         -14.9097         -DE/DX =    0.0                 !
 ! D32   D(27,9,23,24)           0.0082         -DE/DX =    0.0                 !
 ! D33   D(27,9,23,25)        -121.4131         -DE/DX =    0.0                 !
 ! D34   D(27,9,23,26)         119.562          -DE/DX =    0.0                 !
 ! D35   D(17,9,27,1)            8.2595         -DE/DX =    0.0                 !
 ! D36   D(17,9,27,28)         179.2027         -DE/DX =    0.0                 !
 ! D37   D(23,9,27,1)         -164.8359         -DE/DX =    0.0                 !
 ! D38   D(23,9,27,28)           6.1073         -DE/DX =    0.0                 !
 ! D39   D(14,10,11,12)        -57.3441         -DE/DX =    0.0                 !
 ! D40   D(14,10,11,13)       -177.565          -DE/DX =    0.0                 !
 ! D41   D(14,10,11,20)         61.6667         -DE/DX =    0.0                 !
 ! D42   D(28,10,11,12)        128.8305         -DE/DX =    0.0                 !
 ! D43   D(28,10,11,13)          8.6096         -DE/DX =    0.0                 !
 ! D44   D(28,10,11,20)       -112.1587         -DE/DX =    0.0                 !
 ! D45   D(11,10,14,15)       -173.9271         -DE/DX =    0.0                 !
 ! D46   D(11,10,14,16)         64.6673         -DE/DX =    0.0                 !
 ! D47   D(11,10,14,21)        -54.3732         -DE/DX =    0.0                 !
 ! D48   D(28,10,14,15)         -0.0024         -DE/DX =    0.0                 !
 ! D49   D(28,10,14,16)       -121.408          -DE/DX =    0.0                 !
 ! D50   D(28,10,14,21)        119.5515         -DE/DX =    0.0                 !
 ! D51   D(11,10,28,4)           8.2653         -DE/DX =    0.0                 !
 ! D52   D(11,10,28,27)        179.2416         -DE/DX =    0.0                 !
 ! D53   D(14,10,28,4)        -164.8145         -DE/DX =    0.0                 !
 ! D54   D(14,10,28,27)          6.1619         -DE/DX =    0.0                 !
 ! D55   D(10,11,12,23)        -10.8602         -DE/DX =    0.0                 !
 ! D56   D(10,11,12,24)        -14.8301         -DE/DX =    0.0                 !
 ! D57   D(13,11,12,23)        110.9954         -DE/DX =    0.0                 !
 ! D58   D(13,11,12,24)        107.0255         -DE/DX =    0.0                 !
 ! D59   D(20,11,12,23)       -132.2367         -DE/DX =    0.0                 !
 ! D60   D(20,11,12,24)       -136.2066         -DE/DX =    0.0                 !
 ! D61   D(11,12,23,9)           1.1117         -DE/DX =    0.0                 !
 ! D62   D(11,12,23,25)        115.6737         -DE/DX =    0.0                 !
 ! D63   D(11,12,23,26)       -122.9247         -DE/DX =    0.0                 !
 ! D64   D(10,14,16,25)        100.0567         -DE/DX =    0.0                 !
 ! D65   D(15,14,16,25)        -22.1024         -DE/DX =    0.0                 !
 ! D66   D(21,14,16,25)       -139.0257         -DE/DX =    0.0                 !
 ! D67   D(14,16,25,23)        -66.8728         -DE/DX =    0.0                 !
 ! D68   D(9,23,25,16)         100.0814         -DE/DX =    0.0                 !
 ! D69   D(12,23,25,16)         -5.1663         -DE/DX =    0.0                 !
 ! D70   D(24,23,25,16)        -22.0946         -DE/DX =    0.0                 !
 ! D71   D(26,23,25,16)       -139.0119         -DE/DX =    0.0                 !
 ! D72   D(1,27,28,4)           31.2126         -DE/DX =    0.0                 !
 ! D73   D(1,27,28,10)        -140.3646         -DE/DX =    0.0                 !
 ! D74   D(9,27,28,4)         -140.3335         -DE/DX =    0.0                 !
 ! D75   D(9,27,28,10)          48.0893         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.032261   -0.463378    0.415503
      2          6           0        0.047655   -0.021581    1.695219
      3          6           0        1.231559   -0.011244    2.572455
      4          6           0        2.490608   -0.321082    2.182638
      5          1           0       -0.935652   -0.440912   -0.087631
      6          1           0       -0.873846    0.335022    2.157730
      7          1           0        1.043064    0.303049    3.600044
      8          1           0        3.265330   -0.226464    2.945106
      9          7           0        1.250221   -2.125933   -1.161557
     10          7           0        4.013157   -0.315540    0.081086
     11          6           0        5.194866    0.116539    0.820153
     12          1           0        6.063822   -0.499237    0.549487
     13          1           0        5.037220    0.032644    1.893672
     14          6           0        4.243295   -0.257770   -1.357327
     15          1           0        3.323559   -0.478811   -1.896950
     16          1           0        5.023161   -0.967004   -1.672040
     17          6           0        0.023088   -2.531183   -1.839262
     18          1           0       -0.271796   -3.550735   -1.552332
     19          1           0        0.166414   -2.527387   -2.928751
     20          1           0        5.449559    1.160612    0.588166
     21          1           0        4.581007    0.746502   -1.650298
     22          1           0       -0.796986   -1.857059   -1.599764
     23          6           0        2.362596   -2.994937   -1.525772
     24          1           0        3.243677   -2.750118   -0.934472
     25          1           0        2.611796   -2.908561   -2.593806
     26          1           0        2.103496   -4.046561   -1.337491
     27          5           0        1.335828   -1.113826   -0.172534
     28          5           0        2.756809   -0.619491    0.663284
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.353919   0.000000
     3  C    2.509020   1.473526   0.000000
     4  C    3.030922   2.509044   1.353943   0.000000
     5  H    1.091103   2.078770   3.457958   4.111902   0.000000
     6  H    2.119866   1.090984   2.173621   3.427922   2.376455
     7  H    3.427891   2.173610   1.090986   2.119897   4.250617
     8  H    4.111903   3.457980   2.078800   1.091101   5.185723
     9  N    2.595117   3.746416   4.291282   3.997461   2.961529
    10  N    3.997652   4.291509   3.746572   2.595132   4.953272
    11  C    5.210809   5.222892   4.335284   3.059557   6.222385
    12  H    6.033155   6.142892   5.261302   3.932783   7.028653
    13  H    5.242198   4.993805   3.865971   2.587249   6.310707
    14  C    4.573620   5.193960   4.957268   3.950604   5.335463
    15  H    4.022476   4.883061   4.956880   4.166740   4.627737
    16  H    5.433282   6.081770   5.771088   4.657208   6.188262
    17  C    3.059390   4.334889   5.222427   5.210460   2.890784
    18  H    3.673771   4.806616   5.639321   5.657874   3.501007
    19  H    3.932195   5.260634   6.142375   6.032906   3.693222
    20  H    5.658115   5.639479   4.806472   3.673303   6.617591
    21  H    5.140276   5.686275   5.442851   4.494542   5.855375
    22  H    2.586754   3.865140   4.992939   5.241571   2.076354
    23  C    3.950670   4.957276   5.193951   4.573641   4.412452
    24  H    4.167109   4.957292   4.883501   4.022897   4.849367
    25  H    4.657130   5.771067   6.081920   5.433613   4.995458
    26  H    4.494686   5.442819   5.686101   5.140074   4.878450
    27  B    1.571036   2.518112   2.959986   2.740218   2.370579
    28  B    2.740242   2.960051   2.518191   1.571098   3.772271
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.399132   0.000000
     8  H    4.250647   2.376509   0.000000
     9  N    4.646034   5.349366   4.953113   0.000000
    10  N    5.349624   4.646200   2.961383   3.529236   0.000000
    11  C    6.218208   5.000004   2.890706   4.951371   1.459228
    12  H    7.170333   5.929383   3.693908   5.361396   2.111485
    13  H    5.924683   4.351794   2.076595   5.323086   2.110783
    14  C    6.236358   5.927186   4.412292   3.533674   1.457852
    15  H    5.892449   6.002408   4.848976   2.748189   2.101150
    16  H    7.151021   6.726744   4.995639   3.979797   2.125551
    17  C    4.999557   6.217659   6.222060   1.459235   4.951512
    18  H    5.406120   6.567152   6.617324   2.121156   5.612074
    19  H    5.928559   7.169731   7.028493   2.111581   5.361793
    20  H    6.567388   5.405925   3.500000   5.612250   2.121180
    21  H    6.665270   6.346636   4.878054   4.425368   2.109046
    22  H    4.350849   5.923669   6.310078   2.110775   5.323440
    23  C    5.927172   6.236335   5.335552   1.457806   3.533485
    24  H    6.002816   5.892908   4.628220   2.101200   2.747841
    25  H    6.726636   7.151164   6.188723   2.125495   3.980279
    26  H    6.346606   6.665049   5.855223   2.108991   4.424895
    27  B    3.523060   4.040494   3.772275   1.417694   2.805294
    28  B    4.040559   3.523147   2.370606   2.805213   1.417657
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.098875   0.000000
    13  H    1.088270   1.773032   0.000000
    14  C    2.405621   2.647369   3.359115   0.000000
    15  H    3.352444   3.673488   4.191304   1.089021   0.000000
    16  H    2.722972   2.497391   3.703214   1.100113   1.782573
    17  C    6.389852   6.806276   6.756444   4.817761   3.886987
    18  H    6.997283   7.339573   7.273321   5.591752   4.741525
    19  H    6.806611   7.140795   7.316712   4.923565   3.902415
    20  H    1.099443   1.770287   1.773889   2.692921   3.658331
    21  H    2.622366   2.930812   3.643823   1.099292   1.772965
    22  H    6.756727   7.316668   7.057834   5.293480   4.355086
    23  C    4.817302   4.922833   5.292679   3.325280   2.718844
    24  H    3.886331   3.901514   4.354188   2.718426   2.468113
    25  H    5.242003   5.253724   5.888194   3.349233   2.626005
    26  H    5.616351   5.641664   5.973865   4.351330   3.811875
    27  B    4.170299   4.822132   4.391344   3.254217   2.707015
    28  B    2.551562   3.311155   2.671968   2.534433   2.625984
                   16         17         18         19         20
    16  H    0.000000
    17  C    5.241694   0.000000
    18  H    5.892926   1.099441   0.000000
    19  H    5.253771   1.098882   1.770254   0.000000
    20  H    3.133225   6.997739   7.714430   7.340413   0.000000
    21  H    1.769767   5.617255   6.482711   5.642821   2.436512
    22  H    5.888253   1.088266   1.773869   1.773044   7.274111
    23  C    3.348509   2.405544   2.692516   2.647672   5.591660
    24  H    2.624893   3.352428   3.658045   3.673731   4.741113
    25  H    3.230167   2.722712   3.132437   2.497474   5.893727
    26  H    4.256764   2.622259   2.435983   2.931259   6.482203
    27  B    3.983278   2.551504   3.229059   3.310954   4.761776
    28  B    3.272745   4.170196   4.761679   4.822129   3.228825
                   21         22         23         24         25
    21  H    0.000000
    22  H    5.975273   0.000000
    23  C    4.351462   3.359047   0.000000
    24  H    3.811457   4.191315   1.088979   0.000000
    25  H    4.257638   3.703184   1.100117   1.782629   0.000000
    26  H    5.404569   3.643556   1.099316   1.772908   1.769672
    27  B    4.021915   2.671755   2.534578   2.626383   3.272878
    28  B    3.247506   4.391174   3.254245   2.707293   3.983655
                   26         27         28
    26  H    0.000000
    27  B    3.247672   0.000000
    28  B    4.021782   1.721088   0.000000
 Stoichiometry    C8H16B2N2
 Framework group  C1[X(C8H16B2N2)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 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        1.372294    1.599168    0.644076
      2          6           0        0.653883    2.706047    0.341093
      3          6           0       -0.652190    2.706409   -0.341147
      4          6           0       -1.371359    1.599926   -0.643888
      5          1           0        2.340967    1.770861    1.115985
      6          1           0        1.052161    3.693684    0.578146
      7          1           0       -1.049809    3.694270   -0.578382
      8          1           0       -2.340051    1.772160   -1.115559
      9          7           0        1.757501   -0.839564   -0.155198
     10          7           0       -1.758064   -0.838664    0.155140
     11          6           0       -3.193436   -0.797980   -0.104470
     12          1           0       -3.511649   -1.699458   -0.646322
     13          1           0       -3.458350    0.071886   -0.702372
     14          6           0       -1.394167   -2.033390    0.907166
     15          1           0       -0.342108   -1.999033    1.186374
     16          1           0       -1.581942   -2.949821    0.328248
     17          6           0        3.193024   -0.799329    0.103685
     18          1           0        3.765607   -0.763735   -0.834214
     19          1           0        3.511190   -1.700420    0.646222
     20          1           0       -3.766491   -0.761220    0.833097
     21          1           0       -1.992002   -2.102788    1.827068
     22          1           0        3.458640    0.071011    0.700577
     23          6           0        1.392874   -2.034379   -0.906638
     24          1           0        0.340741   -1.999961   -1.185397
     25          1           0        1.580940   -2.950684   -0.327610
     26          1           0        1.990255   -2.104201   -1.826832
     27          5           0        0.846904    0.202400    0.152995
     28          5           0       -0.846841    0.202844   -0.152570
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0159400      0.8377336      0.5051475

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

            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) (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) (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)
                 (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) (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) (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) (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) (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 --  -14.33459 -14.33459 -10.20545 -10.20544 -10.20542
 Alpha  occ. eigenvalues --  -10.20542 -10.17421 -10.17390 -10.14452 -10.14451
 Alpha  occ. eigenvalues --   -6.69915  -6.69884  -0.90344  -0.89932  -0.77932
 Alpha  occ. eigenvalues --   -0.70973  -0.70645  -0.69420  -0.64216  -0.63328
 Alpha  occ. eigenvalues --   -0.59047  -0.51072  -0.50816  -0.48042  -0.46565
 Alpha  occ. eigenvalues --   -0.45496  -0.45198  -0.45045  -0.43894  -0.40063
 Alpha  occ. eigenvalues --   -0.39800  -0.39091  -0.39009  -0.37461  -0.37265
 Alpha  occ. eigenvalues --   -0.36219  -0.36125  -0.33167  -0.30910  -0.30079
 Alpha  occ. eigenvalues --   -0.25747  -0.24360  -0.22699  -0.19788
 Alpha virt. eigenvalues --   -0.05060   0.05988   0.06249   0.08506   0.10321
 Alpha virt. eigenvalues --    0.10862   0.12453   0.13336   0.14655   0.15346
 Alpha virt. eigenvalues --    0.15377   0.16265   0.16792   0.17398   0.17765
 Alpha virt. eigenvalues --    0.18366   0.19288   0.19849   0.20282   0.21091
 Alpha virt. eigenvalues --    0.23050   0.23499   0.25899   0.26559   0.27745
 Alpha virt. eigenvalues --    0.30475   0.33541   0.36379   0.36537   0.36989
 Alpha virt. eigenvalues --    0.44037   0.47263   0.47657   0.49318   0.50486
 Alpha virt. eigenvalues --    0.51683   0.51762   0.53312   0.54554   0.55771
 Alpha virt. eigenvalues --    0.57656   0.58931   0.59948   0.60172   0.61789
 Alpha virt. eigenvalues --    0.64214   0.65212   0.65237   0.65796   0.66500
 Alpha virt. eigenvalues --    0.69189   0.70008   0.70281   0.70677   0.71273
 Alpha virt. eigenvalues --    0.75416   0.77556   0.77695   0.78812   0.79499
 Alpha virt. eigenvalues --    0.79627   0.81336   0.84485   0.84877   0.86936
 Alpha virt. eigenvalues --    0.87337   0.87665   0.88321   0.88842   0.89310
 Alpha virt. eigenvalues --    0.89976   0.92305   0.92595   0.95265   0.95815
 Alpha virt. eigenvalues --    0.97606   0.97814   0.98594   1.00317   1.01910
 Alpha virt. eigenvalues --    1.02729   1.04218   1.06819   1.08936   1.11783
 Alpha virt. eigenvalues --    1.15652   1.16074   1.22670   1.23045   1.27820
 Alpha virt. eigenvalues --    1.28380   1.30769   1.33119   1.33240   1.33968
 Alpha virt. eigenvalues --    1.37121   1.41178   1.42098   1.44328   1.46421
 Alpha virt. eigenvalues --    1.46551   1.48851   1.49731   1.54376   1.58014
 Alpha virt. eigenvalues --    1.58018   1.61755   1.65884   1.69173   1.74346
 Alpha virt. eigenvalues --    1.77031   1.78055   1.79631   1.81172   1.82889
 Alpha virt. eigenvalues --    1.85107   1.87848   1.88480   1.88615   1.91815
 Alpha virt. eigenvalues --    1.92108   1.95055   1.95747   1.97757   1.99077
 Alpha virt. eigenvalues --    1.99966   2.02006   2.02460   2.03078   2.04273
 Alpha virt. eigenvalues --    2.04500   2.06036   2.06110   2.06224   2.07785
 Alpha virt. eigenvalues --    2.09407   2.09966   2.10475   2.12089   2.12321
 Alpha virt. eigenvalues --    2.14211   2.16071   2.17397   2.20651   2.23420
 Alpha virt. eigenvalues --    2.24421   2.25145   2.30424   2.36892   2.38628
 Alpha virt. eigenvalues --    2.39201   2.39803   2.41815   2.42548   2.44784
 Alpha virt. eigenvalues --    2.45626   2.46861   2.48068   2.48299   2.51756
 Alpha virt. eigenvalues --    2.52559   2.53307   2.56215   2.58436   2.58994
 Alpha virt. eigenvalues --    2.60415   2.63406   2.64286   2.68354   2.69918
 Alpha virt. eigenvalues --    2.70369   2.72091   2.72868   2.74528   2.77376
 Alpha virt. eigenvalues --    2.78712   2.82879   2.83554   2.84334   2.89225
 Alpha virt. eigenvalues --    2.90851   2.93641   3.00705   3.01286   3.02390
 Alpha virt. eigenvalues --    3.03901   3.08328   3.17298   3.17811   3.21267
 Alpha virt. eigenvalues --    3.23108   3.27292   3.28751   3.35864   3.38599
 Alpha virt. eigenvalues --    3.39929   3.43476   3.43988   3.44667   3.46196
 Alpha virt. eigenvalues --    3.46589   3.50777   3.51189   3.63655   3.72099
 Alpha virt. eigenvalues --    3.85059   4.14385   4.18312   4.20897   4.38966
 Alpha virt. eigenvalues --    4.46406   4.50301   4.52398   4.53668   4.56287
 Alpha virt. eigenvalues --    4.73531
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  C    4.922686   0.636869  -0.043263  -0.019963   0.331432  -0.047063
     2  C    0.636869   4.853485   0.414663  -0.043267  -0.028160   0.359936
     3  C   -0.043263   0.414663   4.853506   0.636847   0.006854  -0.053202
     4  C   -0.019963  -0.043267   0.636847   4.922683   0.000014   0.006060
     5  H    0.331432  -0.028160   0.006854   0.000014   0.697710  -0.014260
     6  H   -0.047063   0.359936  -0.053202   0.006060  -0.014260   0.679392
     7  H    0.006061  -0.053203   0.359931  -0.047060  -0.000215  -0.006590
     8  H    0.000014   0.006853  -0.028162   0.331428   0.000011  -0.000215
     9  N   -0.021586  -0.000528   0.000396   0.000040  -0.002238  -0.000068
    10  N    0.000041   0.000397  -0.000526  -0.021593  -0.000018   0.000000
    11  C   -0.000025  -0.000032   0.000536  -0.007497   0.000001   0.000000
    12  H    0.000000   0.000000  -0.000011   0.000298   0.000000   0.000000
    13  H    0.000003  -0.000009   0.000029   0.003852   0.000000   0.000000
    14  C    0.000111  -0.000022  -0.000013   0.002371  -0.000005   0.000000
    15  H   -0.000214  -0.000014   0.000011   0.000065   0.000005   0.000000
    16  H   -0.000003   0.000000  -0.000002  -0.000123   0.000000   0.000000
    17  C   -0.007508   0.000536  -0.000032  -0.000025  -0.001970  -0.000004
    18  H    0.000484   0.000021   0.000003   0.000002  -0.000143  -0.000001
    19  H    0.000298  -0.000011   0.000000   0.000000   0.000027   0.000000
    20  H    0.000002   0.000003   0.000021   0.000484   0.000000   0.000000
    21  H   -0.000008   0.000002   0.000007  -0.000073   0.000000   0.000000
    22  H    0.003863   0.000030  -0.000009   0.000003   0.003785   0.000016
    23  C    0.002371  -0.000013  -0.000022   0.000111  -0.000147   0.000002
    24  H    0.000065   0.000011  -0.000014  -0.000214   0.000001   0.000000
    25  H   -0.000123  -0.000002   0.000000  -0.000003   0.000007   0.000000
    26  H   -0.000073   0.000007   0.000002  -0.000008   0.000004   0.000000
    27  B    0.423508  -0.017101  -0.030075  -0.022533  -0.051772   0.007398
    28  B   -0.022536  -0.030061  -0.017090   0.423559   0.003852   0.000092
              7          8          9         10         11         12
     1  C    0.006061   0.000014  -0.021586   0.000041  -0.000025   0.000000
     2  C   -0.053203   0.006853  -0.000528   0.000397  -0.000032   0.000000
     3  C    0.359931  -0.028162   0.000396  -0.000526   0.000536  -0.000011
     4  C   -0.047060   0.331428   0.000040  -0.021593  -0.007497   0.000298
     5  H   -0.000215   0.000011  -0.002238  -0.000018   0.000001   0.000000
     6  H   -0.006590  -0.000215  -0.000068   0.000000   0.000000   0.000000
     7  H    0.679395  -0.014258   0.000000  -0.000068  -0.000004   0.000000
     8  H   -0.014258   0.697740  -0.000018  -0.002242  -0.001962   0.000027
     9  N    0.000000  -0.000018   6.573156   0.000443  -0.000024   0.000000
    10  N   -0.000068  -0.002242   0.000443   6.573230   0.323848  -0.043376
    11  C   -0.000004  -0.001962  -0.000024   0.323848   4.815783   0.378393
    12  H    0.000000   0.000027   0.000000  -0.043376   0.378393   0.639033
    13  H    0.000016   0.003781   0.000000  -0.030989   0.389425  -0.030411
    14  C    0.000002  -0.000147  -0.003766   0.333099  -0.058940  -0.004090
    15  H    0.000000   0.000002   0.006280  -0.032741   0.005716  -0.000084
    16  H    0.000000   0.000007  -0.000140  -0.045869  -0.002998   0.008860
    17  C    0.000000   0.000001   0.323868  -0.000024   0.000001   0.000000
    18  H    0.000000   0.000000  -0.043020   0.000001   0.000000   0.000000
    19  H    0.000000   0.000000  -0.043376   0.000000   0.000000   0.000000
    20  H   -0.000001  -0.000143   0.000001  -0.043020   0.378862  -0.048082
    21  H    0.000000   0.000004   0.000084  -0.042808  -0.005260  -0.002433
    22  H    0.000000   0.000000  -0.030993   0.000000   0.000000   0.000000
    23  C    0.000000  -0.000005   0.333096  -0.003772  -0.000034   0.000045
    24  H    0.000000   0.000005  -0.032733   0.006290   0.000021  -0.000179
    25  H    0.000000   0.000000  -0.045869  -0.000140   0.000001   0.000000
    26  H    0.000000   0.000000  -0.042813   0.000084   0.000002  -0.000001
    27  B    0.000092   0.003854   0.427040  -0.020206   0.002696  -0.000133
    28  B    0.007396  -0.051780  -0.020191   0.427006  -0.041764   0.001469
             13         14         15         16         17         18
     1  C    0.000003   0.000111  -0.000214  -0.000003  -0.007508   0.000484
     2  C   -0.000009  -0.000022  -0.000014   0.000000   0.000536   0.000021
     3  C    0.000029  -0.000013   0.000011  -0.000002  -0.000032   0.000003
     4  C    0.003852   0.002371   0.000065  -0.000123  -0.000025   0.000002
     5  H    0.000000  -0.000005   0.000005   0.000000  -0.001970  -0.000143
     6  H    0.000000   0.000000   0.000000   0.000000  -0.000004  -0.000001
     7  H    0.000016   0.000002   0.000000   0.000000   0.000000   0.000000
     8  H    0.003781  -0.000147   0.000002   0.000007   0.000001   0.000000
     9  N    0.000000  -0.003766   0.006280  -0.000140   0.323868  -0.043020
    10  N   -0.030989   0.333099  -0.032741  -0.045869  -0.000024   0.000001
    11  C    0.389425  -0.058940   0.005716  -0.002998   0.000001   0.000000
    12  H   -0.030411  -0.004090  -0.000084   0.008860   0.000000   0.000000
    13  H    0.580564   0.005559  -0.000256  -0.000065   0.000000   0.000000
    14  C    0.005559   4.825801   0.384782   0.376425  -0.000035  -0.000005
    15  H   -0.000256   0.384782   0.572323  -0.033076   0.000021   0.000024
    16  H   -0.000065   0.376425  -0.033076   0.650036   0.000001   0.000000
    17  C    0.000000  -0.000035   0.000021   0.000001   4.815817   0.378858
    18  H    0.000000  -0.000005   0.000024   0.000000   0.378858   0.635640
    19  H    0.000000   0.000045  -0.000179   0.000000   0.378389  -0.048090
    20  H   -0.031359  -0.004168  -0.000004  -0.002283   0.000000   0.000000
    21  H   -0.000027   0.378183  -0.027063  -0.048898   0.000002   0.000000
    22  H    0.000000   0.000000  -0.000002   0.000000   0.389421  -0.031349
    23  C    0.000000   0.000149  -0.001111   0.001021  -0.058945  -0.004175
    24  H   -0.000002  -0.001112  -0.001918  -0.001420   0.005716  -0.000004
    25  H    0.000000   0.001019  -0.001417   0.000404  -0.002996  -0.002286
    26  H    0.000000  -0.000006   0.000360  -0.000016  -0.005269   0.009449
    27  B    0.000029  -0.008758   0.008828   0.000831  -0.041770   0.000136
    28  B   -0.008434  -0.050215  -0.006840   0.000501   0.002697  -0.000168
             19         20         21         22         23         24
     1  C    0.000298   0.000002  -0.000008   0.003863   0.002371   0.000065
     2  C   -0.000011   0.000003   0.000002   0.000030  -0.000013   0.000011
     3  C    0.000000   0.000021   0.000007  -0.000009  -0.000022  -0.000014
     4  C    0.000000   0.000484  -0.000073   0.000003   0.000111  -0.000214
     5  H    0.000027   0.000000   0.000000   0.003785  -0.000147   0.000001
     6  H    0.000000   0.000000   0.000000   0.000016   0.000002   0.000000
     7  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000  -0.000143   0.000004   0.000000  -0.000005   0.000005
     9  N   -0.043376   0.000001   0.000084  -0.030993   0.333096  -0.032733
    10  N    0.000000  -0.043020  -0.042808   0.000000  -0.003772   0.006290
    11  C    0.000000   0.378862  -0.005260   0.000000  -0.000034   0.000021
    12  H    0.000000  -0.048082  -0.002433   0.000000   0.000045  -0.000179
    13  H    0.000000  -0.031359  -0.000027   0.000000   0.000000  -0.000002
    14  C    0.000045  -0.004168   0.378183   0.000000   0.000149  -0.001112
    15  H   -0.000179  -0.000004  -0.027063  -0.000002  -0.001111  -0.001918
    16  H    0.000000  -0.002283  -0.048898   0.000000   0.001021  -0.001420
    17  C    0.378389   0.000000   0.000002   0.389421  -0.058945   0.005716
    18  H   -0.048090   0.000000   0.000000  -0.031349  -0.004175  -0.000004
    19  H    0.639050   0.000000  -0.000001  -0.030419  -0.004086  -0.000085
    20  H    0.000000   0.635633   0.009440   0.000000  -0.000005   0.000024
    21  H   -0.000001   0.009440   0.634309   0.000000  -0.000006   0.000361
    22  H   -0.030419   0.000000   0.000000   0.580567   0.005560  -0.000256
    23  C   -0.004086  -0.000005  -0.000006   0.005560   4.825765   0.384783
    24  H   -0.000085   0.000024   0.000361  -0.000256   0.384783   0.572311
    25  H    0.008860   0.000000  -0.000016  -0.000066   0.376436  -0.033073
    26  H   -0.002432   0.000000  -0.000002  -0.000027   0.378173  -0.027066
    27  B    0.001464  -0.000168   0.000074  -0.008444  -0.050194  -0.006841
    28  B   -0.000133   0.000128   0.001799   0.000029  -0.008749   0.008819
             25         26         27         28
     1  C   -0.000123  -0.000073   0.423508  -0.022536
     2  C   -0.000002   0.000007  -0.017101  -0.030061
     3  C    0.000000   0.000002  -0.030075  -0.017090
     4  C   -0.000003  -0.000008  -0.022533   0.423559
     5  H    0.000007   0.000004  -0.051772   0.003852
     6  H    0.000000   0.000000   0.007398   0.000092
     7  H    0.000000   0.000000   0.000092   0.007396
     8  H    0.000000   0.000000   0.003854  -0.051780
     9  N   -0.045869  -0.042813   0.427040  -0.020191
    10  N   -0.000140   0.000084  -0.020206   0.427006
    11  C    0.000001   0.000002   0.002696  -0.041764
    12  H    0.000000  -0.000001  -0.000133   0.001469
    13  H    0.000000   0.000000   0.000029  -0.008434
    14  C    0.001019  -0.000006  -0.008758  -0.050215
    15  H   -0.001417   0.000360   0.008828  -0.006840
    16  H    0.000404  -0.000016   0.000831   0.000501
    17  C   -0.002996  -0.005269  -0.041770   0.002697
    18  H   -0.002286   0.009449   0.000136  -0.000168
    19  H    0.008860  -0.002432   0.001464  -0.000133
    20  H    0.000000   0.000000  -0.000168   0.000128
    21  H   -0.000016  -0.000002   0.000074   0.001799
    22  H   -0.000066  -0.000027  -0.008444   0.000029
    23  C    0.376436   0.378173  -0.050194  -0.008749
    24  H   -0.033073  -0.027066  -0.006841   0.008819
    25  H    0.650036  -0.048911   0.000499   0.000829
    26  H   -0.048911   0.634354   0.001800   0.000075
    27  B    0.000499   0.001800   3.722238   0.434598
    28  B    0.000829   0.000075   0.434598   3.722162
 Mulliken atomic charges:
              1
     1  C   -0.165442
     2  C   -0.100391
     3  C   -0.100385
     4  C   -0.165458
     5  H    0.055226
     6  H    0.068507
     7  H    0.068507
     8  H    0.055208
     9  N   -0.377041
    10  N   -0.377047
    11  C   -0.176744
    12  H    0.100676
    13  H    0.118295
    14  C   -0.176264
    15  H    0.126503
    16  H    0.096807
    17  C   -0.176750
    18  H    0.104622
    19  H    0.100677
    20  H    0.104637
    21  H    0.102328
    22  H    0.118289
    23  C   -0.176248
    24  H    0.126508
    25  H    0.096808
    26  H    0.102313
    27  B    0.222910
    28  B    0.222948
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  C   -0.110216
     2  C   -0.031884
     3  C   -0.031878
     4  C   -0.110250
     9  N   -0.377041
    10  N   -0.377047
    11  C    0.146864
    14  C    0.149374
    17  C    0.146839
    23  C    0.149380
    27  B    0.222910
    28  B    0.222948
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Electronic spatial extent (au):  <R**2>=           2374.0698
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0008    Y=             -2.1190    Z=              0.0000  Tot=              2.1190
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -65.8131   YY=            -69.9210   ZZ=            -74.6428
   XY=              0.0002   XZ=              0.4895   YZ=             -0.0004
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              4.3126   YY=              0.2046   ZZ=             -4.5172
   XY=              0.0002   XZ=              0.4895   YZ=             -0.0004
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -0.0114  YYY=             -5.8683  ZZZ=             -0.0005  XYY=              0.0052
  XXY=             -9.8539  XXZ=             -0.0002  XZZ=             -0.0048  YZZ=             -8.4033
  YYZ=             -0.0049  XYZ=              4.7966
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1577.8666 YYYY=          -1303.5310 ZZZZ=           -240.6442 XXXY=             -0.0088
 XXXZ=              6.7151 YYYX=              0.0135 YYYZ=             -0.0082 ZZZX=             -9.2569
 ZZZY=              0.0004 XXYY=           -494.7163 XXZZ=           -308.8195 YYZZ=           -272.8453
 XXYZ=              0.0034 YYXZ=              5.9704 ZZXY=             -0.0047
 N-N= 6.605695578089D+02 E-N=-2.418680999852D+03  KE= 4.691205629062D+02
 B after Tr=     4.100857   -1.530915    0.063880
         Rot=   -0.063205   -0.321358    0.818984    0.471168 Ang= 187.25 deg.
 Final structure in terms of initial Z-matrix:
 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 H,1,B4,2,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,4,B7,3,A6,2,D5,0
 N,1,B8,2,A7,3,D6,0
 N,4,B9,3,A8,2,D7,0
 C,10,B10,4,A9,3,D8,0
 H,11,B11,10,A10,4,D9,0
 H,11,B12,10,A11,4,D10,0
 C,10,B13,4,A12,3,D11,0
 H,14,B14,10,A13,4,D12,0
 H,14,B15,10,A14,4,D13,0
 C,9,B16,1,A15,2,D14,0
 H,17,B17,9,A16,1,D15,0
 H,17,B18,9,A17,1,D16,0
 H,11,B19,10,A18,4,D17,0
 H,14,B20,10,A19,4,D18,0
 H,17,B21,9,A20,1,D19,0
 C,9,B22,1,A21,2,D20,0
 H,23,B23,9,A22,1,D21,0
 H,23,B24,9,A23,1,D22,0
 H,23,B25,9,A24,1,D23,0
 B,9,B26,1,A25,2,D24,0
 B,10,B27,4,A26,3,D25,0
      Variables:
 B1=1.35391882
 B2=1.47352568
 B3=1.35394278
 B4=1.09110264
 B5=1.09098396
 B6=1.0909864
 B7=1.09110118
 B8=2.59511689
 B9=2.59513172
 B10=1.45922803
 B11=1.09887467
 B12=1.08827041
 B13=1.45785227
 B14=1.08902075
 B15=1.10011335
 B16=1.45923536
 B17=1.09944128
 B18=1.09888205
 B19=1.0994434
 B20=1.09929196
 B21=1.08826637
 B22=1.45780612
 B23=1.08897917
 B24=1.10011729
 B25=1.09931626
 B26=1.41769422
 B27=1.41765725
 A1=125.03854969
 A2=125.03876208
 A3=116.05403479
 A4=119.85194413
 A5=115.083664
 A6=116.05495156
 A7=141.08793875
 A8=141.0995744
 A9=93.76124119
 A10=110.46903092
 A11=111.06809059
 A12=153.08869948
 A13=110.33690737
 A14=111.63045622
 A15=93.75393608
 A16=111.21577444
 A17=110.4757993
 A18=111.21810571
 A19=110.34382684
 A20=111.06722944
 A21=153.10517877
 A22=110.34680255
 A23=111.62898548
 A24=110.3411353
 A25=31.46321456
 A26=31.46462272
 D1=6.65608567
 D2=177.65537074
 D3=-178.09707039
 D4=-175.16843713
 D5=177.63735566
 D6=27.17069048
 D7=27.14696851
 D8=141.21183825
 D9=133.14315742
 D10=12.92227439
 D11=-16.75387019
 D12=-17.58547044
 D13=-138.99106603
 D14=141.16157266
 D15=-107.90094788
 D16=133.08950613
 D17=-107.8461069
 D18=101.96844656
 D19=12.86362187
 D20=-16.83040472
 D21=-17.55933288
 D22=-138.98071281
 D23=101.99442148
 D24=-45.61419909
 D25=-45.56800034
 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d,p)\C8H16B2N2\SCAN-USER-1\12-Ma
 r-2011\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\(2) 6-31G (d,p)\\0
 ,1\C,0.0322614959,-0.4633783217,0.415502751\C,0.0476548029,-0.02158142
 72,1.6952194046\C,1.231559184,-0.0112435228,2.5724545336\C,2.490608177
 5,-0.3210823977,2.1826384713\H,-0.9356523141,-0.4409122281,-0.08763053
 26\H,-0.8738460713,0.3350222594,2.157729901\H,1.0430636352,0.303048850
 2,3.6000444559\H,3.2653295279,-0.2264642247,2.9451055338\N,1.250221036
 3,-2.1259328086,-1.1615574298\N,4.013157239,-0.3155395084,0.0810861266
 \C,5.1948655823,0.1165388586,0.8201531938\H,6.063821804,-0.4992373893,
 0.5494869041\H,5.037220372,0.0326435982,1.8936717377\C,4.2432947666,-0
 .2577696437,-1.3573271016\H,3.3235586401,-0.4788106222,-1.8969496979\H
 ,5.0231611621,-0.9670040267,-1.6720402737\C,0.023087786,-2.5311834408,
 -1.8392621962\H,-0.2717964562,-3.5507349096,-1.5523315193\H,0.16641400
 59,-2.5273873246,-2.9287505783\H,5.4495591062,1.1606121242,0.588166091
 3\H,4.5810074296,0.7465016911,-1.6502981974\H,-0.7969855142,-1.8570587
 652,-1.5997639886\C,2.3625960654,-2.994936966,-1.5257720174\H,3.243677
 0301,-2.7501177401,-0.9344721737\H,2.6117963836,-2.908561225,-2.593805
 9469\H,2.1034957007,-4.0465612627,-1.3374914108\B,1.3358281572,-1.1138
 260829,-0.1725335203\B,2.756808698,-0.6194908686,0.663283679\\Version=
 EM64L-G09RevB.01\State=1-A\HF=-473.750208\RMSD=4.358e-09\RMSF=1.147e-0
 5\Dipole=0.468491,-0.283171,-0.6287805\Quadrupole=2.1025854,-1.9400562
 ,-0.1625292,1.4481784,0.7996224,2.0202758\PG=C01 [X(C8H16B2N2)]\\@

 THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT.

                     -- PETER'S THEORY OF RELATIVITY
 Job cpu time:  0 days  5 hours 14 minutes 12.9 seconds.
 File lengths (MBytes):  RWF=     40 Int=      0 D2E=      0 Chk=      6 Scr=      1
 Normal termination of Gaussian 09 at Sat Mar 12 02:29:33 2011.