View source for Log. File1EXO

 Entering Gaussian System, Link 0=g03
 Initial command:
 /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74527/Gau-16509.inp -scrdir=/home/scan-user-1/run/74527/
 Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID=     16510.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
            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.
  
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 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
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 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision C.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-G09RevC.01 23-Sep-2011
                13-Mar-2013 
 ******************************************
 %nprocshared=4
 Will use up to    4 processors via shared memory.
 %mem=7000MB
 %NoSave
 %Chk=chk.chk
 %rwf=/tmp/pbs.4021421.cx1b/rwf
 ---------------------------------------------------
 # opt=(ts,modredundant) freq ram1 geom=connectivity
 ---------------------------------------------------
 1/5=1,14=-1,18=120,26=1,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=2,16=1,25=1,41=700000,71=1,116=1/1,2,3;
 4/35=1/1;
 5/5=2,35=1,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/5=1,14=-1,18=20/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3;
 4/5=5,16=3,35=1/1;
 5/5=2,35=1,38=5/2;
 7//1,2,3,16;
 1/5=1,14=-1,18=20/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -----
 EXO 1
 -----
 Charge =  0 Multiplicity = 1
 Symbolic Z-Matrix:
 C                    -0.96633   0.76188   1.43874 
 C                    -1.37076   1.35503   0.13334 
 C                    -1.36958  -1.3559    0.1354 
 C                    -0.9652   -0.76038   1.43974 
 H                     0.04441   1.1472    1.74426 
 H                    -1.69383   1.13142   2.21483 
 H                     0.04643  -1.14375   1.74474 
 H                    -1.6915   -1.12997   2.2169 
 C                     0.29182   0.7047   -1.1006 
 H                    -0.06577   1.34648  -1.90937 
 C                     0.29249  -0.70541  -1.10028 
 H                    -0.06538  -1.34801  -1.90824 
 H                    -1.20974  -2.44161   0.0321 
 H                    -1.21206   2.44075   0.02845 
 C                    -2.30604  -0.69988  -0.66289 
 H                    -2.91277  -1.25741  -1.3909 
 C                    -2.30664   0.69694  -0.66399 
 H                    -2.91384   1.25281  -1.39288 
 C                     1.42552  -1.1394   -0.23853 
 C                     1.42429   1.14007  -0.23873 
 O                     2.07725   0.00075   0.27354 
 O                     1.88623  -2.21808   0.09879 
 O                     1.88361   2.21936   0.09855 
 
 The following ModRedundant input section has been read:
 B       3      11 D                                                           
 B       2       9 D                                                           

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4898         estimate D2E/DX2                !
 ! R2    R(1,4)                  1.5223         estimate D2E/DX2                !
 ! R3    R(1,5)                  1.124          estimate D2E/DX2                !
 ! R4    R(1,6)                  1.1261         estimate D2E/DX2                !
 ! R5    R(2,9)                  2.1702         calc D2E/DXDY, step=    0.0026  !
 ! R6    R(2,10)                 2.424          estimate D2E/DX2                !
 ! R7    R(2,14)                 1.1023         estimate D2E/DX2                !
 ! R8    R(2,17)                 1.3945         estimate D2E/DX2                !
 ! R9    R(3,4)                  1.4898         estimate D2E/DX2                !
 ! R10   R(3,11)                 2.1708         calc D2E/DXDY, step=    0.0026  !
 ! R11   R(3,12)                 2.4243         estimate D2E/DX2                !
 ! R12   R(3,13)                 1.1023         estimate D2E/DX2                !
 ! R13   R(3,15)                 1.3945         estimate D2E/DX2                !
 ! R14   R(4,7)                  1.124          estimate D2E/DX2                !
 ! R15   R(4,8)                  1.1261         estimate D2E/DX2                !
 ! R16   R(5,20)                 2.4159         estimate D2E/DX2                !
 ! R17   R(5,21)                 2.7586         estimate D2E/DX2                !
 ! R18   R(5,23)                 2.6908         estimate D2E/DX2                !
 ! R19   R(7,19)                 2.4156         estimate D2E/DX2                !
 ! R20   R(7,21)                 2.7565         estimate D2E/DX2                !
 ! R21   R(7,22)                 2.6922         estimate D2E/DX2                !
 ! R22   R(9,10)                 1.0926         estimate D2E/DX2                !
 ! R23   R(9,11)                 1.4101         estimate D2E/DX2                !
 ! R24   R(9,14)                 2.5594         estimate D2E/DX2                !
 ! R25   R(9,17)                 2.6349         estimate D2E/DX2                !
 ! R26   R(9,20)                 1.4882         estimate D2E/DX2                !
 ! R27   R(10,17)                2.6447         estimate D2E/DX2                !
 ! R28   R(11,12)                1.0926         estimate D2E/DX2                !
 ! R29   R(11,13)                2.5599         estimate D2E/DX2                !
 ! R30   R(11,15)                2.6351         estimate D2E/DX2                !
 ! R31   R(11,19)                1.4882         estimate D2E/DX2                !
 ! R32   R(12,15)                2.6442         estimate D2E/DX2                !
 ! R33   R(15,16)                1.0995         estimate D2E/DX2                !
 ! R34   R(15,17)                1.3968         estimate D2E/DX2                !
 ! R35   R(17,18)                1.0995         estimate D2E/DX2                !
 ! R36   R(19,21)                1.4096         estimate D2E/DX2                !
 ! R37   R(19,22)                1.2205         estimate D2E/DX2                !
 ! R38   R(20,21)                1.4095         estimate D2E/DX2                !
 ! R39   R(20,23)                1.2205         estimate D2E/DX2                !
 ! A1    A(2,1,4)              113.5108         estimate D2E/DX2                !
 ! A2    A(2,1,5)              110.2303         estimate D2E/DX2                !
 ! A3    A(2,1,6)              107.3284         estimate D2E/DX2                !
 ! A4    A(4,1,5)              109.9964         estimate D2E/DX2                !
 ! A5    A(4,1,6)              109.1587         estimate D2E/DX2                !
 ! A6    A(5,1,6)              106.3258         estimate D2E/DX2                !
 ! A7    A(1,2,9)               99.8418         estimate D2E/DX2                !
 ! A8    A(1,2,10)             126.2174         estimate D2E/DX2                !
 ! A9    A(1,2,14)             115.8786         estimate D2E/DX2                !
 ! A10   A(1,2,17)             119.6888         estimate D2E/DX2                !
 ! A11   A(10,2,14)             81.128          estimate D2E/DX2                !
 ! A12   A(14,2,17)            120.4677         estimate D2E/DX2                !
 ! A13   A(4,3,11)              99.832          estimate D2E/DX2                !
 ! A14   A(4,3,12)             126.2074         estimate D2E/DX2                !
 ! A15   A(4,3,13)             115.8758         estimate D2E/DX2                !
 ! A16   A(4,3,15)             119.6981         estimate D2E/DX2                !
 ! A17   A(12,3,13)             81.1527         estimate D2E/DX2                !
 ! A18   A(13,3,15)            120.4712         estimate D2E/DX2                !
 ! A19   A(1,4,3)              113.5132         estimate D2E/DX2                !
 ! A20   A(1,4,7)              109.9943         estimate D2E/DX2                !
 ! A21   A(1,4,8)              109.1584         estimate D2E/DX2                !
 ! A22   A(3,4,7)              110.2141         estimate D2E/DX2                !
 ! A23   A(3,4,8)              107.3354         estimate D2E/DX2                !
 ! A24   A(7,4,8)              106.336          estimate D2E/DX2                !
 ! A25   A(1,5,20)             106.8277         estimate D2E/DX2                !
 ! A26   A(1,5,21)             112.0408         estimate D2E/DX2                !
 ! A27   A(1,5,23)             125.8014         estimate D2E/DX2                !
 ! A28   A(21,5,23)             48.3819         estimate D2E/DX2                !
 ! A29   A(4,7,19)             106.8832         estimate D2E/DX2                !
 ! A30   A(4,7,21)             112.1249         estimate D2E/DX2                !
 ! A31   A(4,7,22)             125.821          estimate D2E/DX2                !
 ! A32   A(21,7,22)             48.3892         estimate D2E/DX2                !
 ! A33   A(2,9,11)             107.4512         estimate D2E/DX2                !
 ! A34   A(2,9,20)              99.5562         estimate D2E/DX2                !
 ! A35   A(10,9,11)            125.9935         estimate D2E/DX2                !
 ! A36   A(10,9,14)             74.6809         estimate D2E/DX2                !
 ! A37   A(10,9,20)            120.3896         estimate D2E/DX2                !
 ! A38   A(11,9,14)            132.7259         estimate D2E/DX2                !
 ! A39   A(11,9,17)             89.8556         estimate D2E/DX2                !
 ! A40   A(11,9,20)            106.9805         estimate D2E/DX2                !
 ! A41   A(14,9,17)             49.415          estimate D2E/DX2                !
 ! A42   A(14,9,20)             89.6114         estimate D2E/DX2                !
 ! A43   A(17,9,20)            130.944          estimate D2E/DX2                !
 ! A44   A(3,11,9)             107.423          estimate D2E/DX2                !
 ! A45   A(3,11,19)             99.5506         estimate D2E/DX2                !
 ! A46   A(9,11,12)            126.0013         estimate D2E/DX2                !
 ! A47   A(9,11,13)            132.6909         estimate D2E/DX2                !
 ! A48   A(9,11,15)             89.8554         estimate D2E/DX2                !
 ! A49   A(9,11,19)            106.985          estimate D2E/DX2                !
 ! A50   A(12,11,13)            74.6937         estimate D2E/DX2                !
 ! A51   A(12,11,19)           120.401          estimate D2E/DX2                !
 ! A52   A(13,11,15)            49.4075         estimate D2E/DX2                !
 ! A53   A(13,11,19)            89.59           estimate D2E/DX2                !
 ! A54   A(15,11,19)           130.941          estimate D2E/DX2                !
 ! A55   A(3,15,16)            120.7343         estimate D2E/DX2                !
 ! A56   A(3,15,17)            118.1108         estimate D2E/DX2                !
 ! A57   A(11,15,16)           115.6699         estimate D2E/DX2                !
 ! A58   A(11,15,17)            90.137          estimate D2E/DX2                !
 ! A59   A(12,15,16)            91.8033         estimate D2E/DX2                !
 ! A60   A(12,15,17)           104.1884         estimate D2E/DX2                !
 ! A61   A(16,15,17)           120.4179         estimate D2E/DX2                !
 ! A62   A(2,17,15)            118.1105         estimate D2E/DX2                !
 ! A63   A(2,17,18)            120.7344         estimate D2E/DX2                !
 ! A64   A(9,17,15)             90.152          estimate D2E/DX2                !
 ! A65   A(9,17,18)            115.675          estimate D2E/DX2                !
 ! A66   A(10,17,15)           104.2179         estimate D2E/DX2                !
 ! A67   A(10,17,18)            91.8102         estimate D2E/DX2                !
 ! A68   A(15,17,18)           120.4186         estimate D2E/DX2                !
 ! A69   A(7,19,11)             92.3661         estimate D2E/DX2                !
 ! A70   A(11,19,21)           109.0557         estimate D2E/DX2                !
 ! A71   A(11,19,22)           134.844          estimate D2E/DX2                !
 ! A72   A(21,19,22)           116.1002         estimate D2E/DX2                !
 ! A73   A(5,20,9)              92.3835         estimate D2E/DX2                !
 ! A74   A(9,20,21)            109.0574         estimate D2E/DX2                !
 ! A75   A(9,20,23)            134.8382         estimate D2E/DX2                !
 ! A76   A(21,20,23)           116.1043         estimate D2E/DX2                !
 ! A77   A(5,21,7)              49.0882         estimate D2E/DX2                !
 ! A78   A(5,21,19)            100.9012         estimate D2E/DX2                !
 ! A79   A(7,21,20)            100.8525         estimate D2E/DX2                !
 ! A80   A(19,21,20)           107.9136         estimate D2E/DX2                !
 ! D1    D(4,1,2,9)            -65.9606         estimate D2E/DX2                !
 ! D2    D(4,1,2,10)           -71.1456         estimate D2E/DX2                !
 ! D3    D(4,1,2,14)          -169.3556         estimate D2E/DX2                !
 ! D4    D(4,1,2,17)            32.9303         estimate D2E/DX2                !
 ! D5    D(5,1,2,9)             57.9405         estimate D2E/DX2                !
 ! D6    D(5,1,2,10)            52.7555         estimate D2E/DX2                !
 ! D7    D(5,1,2,14)           -45.4545         estimate D2E/DX2                !
 ! D8    D(5,1,2,17)           156.8314         estimate D2E/DX2                !
 ! D9    D(6,1,2,9)            173.3323         estimate D2E/DX2                !
 ! D10   D(6,1,2,10)           168.1474         estimate D2E/DX2                !
 ! D11   D(6,1,2,14)            69.9373         estimate D2E/DX2                !
 ! D12   D(6,1,2,17)           -87.7767         estimate D2E/DX2                !
 ! D13   D(2,1,4,3)             -0.0367         estimate D2E/DX2                !
 ! D14   D(2,1,4,7)            123.9703         estimate D2E/DX2                !
 ! D15   D(2,1,4,8)           -119.7168         estimate D2E/DX2                !
 ! D16   D(5,1,4,3)           -124.065          estimate D2E/DX2                !
 ! D17   D(5,1,4,7)             -0.0579         estimate D2E/DX2                !
 ! D18   D(5,1,4,8)            116.2549         estimate D2E/DX2                !
 ! D19   D(6,1,4,3)            119.6332         estimate D2E/DX2                !
 ! D20   D(6,1,4,7)           -116.3598         estimate D2E/DX2                !
 ! D21   D(6,1,4,8)             -0.047          estimate D2E/DX2                !
 ! D22   D(2,1,5,20)           -42.4119         estimate D2E/DX2                !
 ! D23   D(2,1,5,21)           -74.5698         estimate D2E/DX2                !
 ! D24   D(2,1,5,23)           -20.83           estimate D2E/DX2                !
 ! D25   D(4,1,5,20)            83.4994         estimate D2E/DX2                !
 ! D26   D(4,1,5,21)            51.3415         estimate D2E/DX2                !
 ! D27   D(4,1,5,23)           105.0813         estimate D2E/DX2                !
 ! D28   D(6,1,5,20)          -158.4337         estimate D2E/DX2                !
 ! D29   D(6,1,5,21)           169.4084         estimate D2E/DX2                !
 ! D30   D(6,1,5,23)          -136.8517         estimate D2E/DX2                !
 ! D31   D(1,2,9,11)            61.4138         estimate D2E/DX2                !
 ! D32   D(1,2,9,20)           -49.8934         estimate D2E/DX2                !
 ! D33   D(1,2,17,15)          -34.3901         estimate D2E/DX2                !
 ! D34   D(1,2,17,18)          155.4007         estimate D2E/DX2                !
 ! D35   D(14,2,17,15)         168.9297         estimate D2E/DX2                !
 ! D36   D(14,2,17,18)          -1.2794         estimate D2E/DX2                !
 ! D37   D(11,3,4,1)            65.9933         estimate D2E/DX2                !
 ! D38   D(11,3,4,7)           -57.8942         estimate D2E/DX2                !
 ! D39   D(11,3,4,8)          -173.2937         estimate D2E/DX2                !
 ! D40   D(12,3,4,1)            71.1477         estimate D2E/DX2                !
 ! D41   D(12,3,4,7)           -52.7398         estimate D2E/DX2                !
 ! D42   D(12,3,4,8)          -168.1393         estimate D2E/DX2                !
 ! D43   D(13,3,4,1)           169.3837         estimate D2E/DX2                !
 ! D44   D(13,3,4,7)            45.4961         estimate D2E/DX2                !
 ! D45   D(13,3,4,8)           -69.9034         estimate D2E/DX2                !
 ! D46   D(15,3,4,1)           -32.8744         estimate D2E/DX2                !
 ! D47   D(15,3,4,7)          -156.7619         estimate D2E/DX2                !
 ! D48   D(15,3,4,8)            87.8386         estimate D2E/DX2                !
 ! D49   D(4,3,11,9)           -61.3644         estimate D2E/DX2                !
 ! D50   D(4,3,11,19)           49.9369         estimate D2E/DX2                !
 ! D51   D(4,3,15,16)         -155.418          estimate D2E/DX2                !
 ! D52   D(4,3,15,17)           34.3763         estimate D2E/DX2                !
 ! D53   D(13,3,15,16)           1.2901         estimate D2E/DX2                !
 ! D54   D(13,3,15,17)        -168.9157         estimate D2E/DX2                !
 ! D55   D(1,4,7,19)           -83.537          estimate D2E/DX2                !
 ! D56   D(1,4,7,21)           -51.3435         estimate D2E/DX2                !
 ! D57   D(1,4,7,22)          -105.1421         estimate D2E/DX2                !
 ! D58   D(3,4,7,19)            42.3642         estimate D2E/DX2                !
 ! D59   D(3,4,7,21)            74.5577         estimate D2E/DX2                !
 ! D60   D(3,4,7,22)            20.7592         estimate D2E/DX2                !
 ! D61   D(8,4,7,19)           158.3917         estimate D2E/DX2                !
 ! D62   D(8,4,7,21)          -169.4148         estimate D2E/DX2                !
 ! D63   D(8,4,7,22)           136.7867         estimate D2E/DX2                !
 ! D64   D(1,5,20,9)             4.0232         estimate D2E/DX2                !
 ! D65   D(1,5,21,7)           -53.7725         estimate D2E/DX2                !
 ! D66   D(1,5,21,19)          -18.5785         estimate D2E/DX2                !
 ! D67   D(23,5,21,7)         -172.7526         estimate D2E/DX2                !
 ! D68   D(23,5,21,19)        -137.5586         estimate D2E/DX2                !
 ! D69   D(4,7,19,11)           -3.9496         estimate D2E/DX2                !
 ! D70   D(4,7,21,5)            53.78           estimate D2E/DX2                !
 ! D71   D(4,7,21,20)           18.6261         estimate D2E/DX2                !
 ! D72   D(22,7,21,5)          172.7197         estimate D2E/DX2                !
 ! D73   D(22,7,21,20)         137.5658         estimate D2E/DX2                !
 ! D74   D(17,9,10,2)           30.1314         estimate D2E/DX2                !
 ! D75   D(2,9,11,3)            -0.0302         estimate D2E/DX2                !
 ! D76   D(2,9,11,12)          102.6869         estimate D2E/DX2                !
 ! D77   D(2,9,11,13)           -0.3935         estimate D2E/DX2                !
 ! D78   D(2,9,11,15)           27.0361         estimate D2E/DX2                !
 ! D79   D(2,9,11,19)         -106.1522         estimate D2E/DX2                !
 ! D80   D(10,9,11,3)         -102.7822         estimate D2E/DX2                !
 ! D81   D(10,9,11,12)          -0.0651         estimate D2E/DX2                !
 ! D82   D(10,9,11,13)        -103.1455         estimate D2E/DX2                !
 ! D83   D(10,9,11,15)         -75.7159         estimate D2E/DX2                !
 ! D84   D(10,9,11,19)         151.0958         estimate D2E/DX2                !
 ! D85   D(14,9,11,3)            0.3018         estimate D2E/DX2                !
 ! D86   D(14,9,11,12)         103.0189         estimate D2E/DX2                !
 ! D87   D(14,9,11,13)          -0.0615         estimate D2E/DX2                !
 ! D88   D(14,9,11,15)          27.3682         estimate D2E/DX2                !
 ! D89   D(14,9,11,19)        -105.8202         estimate D2E/DX2                !
 ! D90   D(17,9,11,3)          -27.0828         estimate D2E/DX2                !
 ! D91   D(17,9,11,12)          75.6343         estimate D2E/DX2                !
 ! D92   D(17,9,11,13)         -27.4461         estimate D2E/DX2                !
 ! D93   D(17,9,11,15)          -0.0164         estimate D2E/DX2                !
 ! D94   D(17,9,11,19)        -133.2048         estimate D2E/DX2                !
 ! D95   D(20,9,11,3)          106.1076         estimate D2E/DX2                !
 ! D96   D(20,9,11,12)        -151.1752         estimate D2E/DX2                !
 ! D97   D(20,9,11,13)         105.7444         estimate D2E/DX2                !
 ! D98   D(20,9,11,15)         133.174          estimate D2E/DX2                !
 ! D99   D(20,9,11,19)          -0.0143         estimate D2E/DX2                !
 ! D100  D(11,9,17,15)           0.031          estimate D2E/DX2                !
 ! D101  D(11,9,17,18)        -124.2366         estimate D2E/DX2                !
 ! D102  D(14,9,17,15)        -153.5507         estimate D2E/DX2                !
 ! D103  D(14,9,17,18)          82.1817         estimate D2E/DX2                !
 ! D104  D(20,9,17,15)        -112.5787         estimate D2E/DX2                !
 ! D105  D(20,9,17,18)         123.1537         estimate D2E/DX2                !
 ! D106  D(2,9,20,5)            22.2243         estimate D2E/DX2                !
 ! D107  D(2,9,20,21)          111.147          estimate D2E/DX2                !
 ! D108  D(2,9,20,23)          -68.9757         estimate D2E/DX2                !
 ! D109  D(10,9,20,5)          117.4927         estimate D2E/DX2                !
 ! D110  D(10,9,20,21)        -153.5845         estimate D2E/DX2                !
 ! D111  D(10,9,20,23)          26.2927         estimate D2E/DX2                !
 ! D112  D(11,9,20,5)          -89.4534         estimate D2E/DX2                !
 ! D113  D(11,9,20,21)          -0.5306         estimate D2E/DX2                !
 ! D114  D(11,9,20,23)         179.3467         estimate D2E/DX2                !
 ! D115  D(14,9,20,5)           45.5675         estimate D2E/DX2                !
 ! D116  D(14,9,20,21)         134.4903         estimate D2E/DX2                !
 ! D117  D(14,9,20,23)         -45.6324         estimate D2E/DX2                !
 ! D118  D(17,9,20,5)           15.7017         estimate D2E/DX2                !
 ! D119  D(17,9,20,21)         104.6245         estimate D2E/DX2                !
 ! D120  D(17,9,20,23)         -75.4982         estimate D2E/DX2                !
 ! D121  D(15,11,12,3)         -30.1203         estimate D2E/DX2                !
 ! D122  D(9,11,15,16)         124.2873         estimate D2E/DX2                !
 ! D123  D(9,11,15,17)           0.031          estimate D2E/DX2                !
 ! D124  D(13,11,15,16)        -82.1934         estimate D2E/DX2                !
 ! D125  D(13,11,15,17)        153.5502         estimate D2E/DX2                !
 ! D126  D(19,11,15,16)       -123.0982         estimate D2E/DX2                !
 ! D127  D(19,11,15,17)        112.6455         estimate D2E/DX2                !
 ! D128  D(3,11,19,7)          -22.2659         estimate D2E/DX2                !
 ! D129  D(3,11,19,21)        -111.0913         estimate D2E/DX2                !
 ! D130  D(3,11,19,22)          69.0375         estimate D2E/DX2                !
 ! D131  D(9,11,19,7)           89.3802         estimate D2E/DX2                !
 ! D132  D(9,11,19,21)           0.5547         estimate D2E/DX2                !
 ! D133  D(9,11,19,22)        -179.3165         estimate D2E/DX2                !
 ! D134  D(12,11,19,7)        -117.5196         estimate D2E/DX2                !
 ! D135  D(12,11,19,21)        153.655          estimate D2E/DX2                !
 ! D136  D(12,11,19,22)        -26.2163         estimate D2E/DX2                !
 ! D137  D(13,11,19,7)         -45.5949         estimate D2E/DX2                !
 ! D138  D(13,11,19,21)       -134.4203         estimate D2E/DX2                !
 ! D139  D(13,11,19,22)         45.7084         estimate D2E/DX2                !
 ! D140  D(15,11,19,7)         -15.7772         estimate D2E/DX2                !
 ! D141  D(15,11,19,21)       -104.6027         estimate D2E/DX2                !
 ! D142  D(15,11,19,22)         75.5261         estimate D2E/DX2                !
 ! D143  D(3,15,17,2)           -0.0033         estimate D2E/DX2                !
 ! D144  D(3,15,17,9)           49.974          estimate D2E/DX2                !
 ! D145  D(3,15,17,10)          69.4863         estimate D2E/DX2                !
 ! D146  D(3,15,17,18)         170.238          estimate D2E/DX2                !
 ! D147  D(11,15,17,2)         -49.9939         estimate D2E/DX2                !
 ! D148  D(11,15,17,9)          -0.0166         estimate D2E/DX2                !
 ! D149  D(11,15,17,10)         19.4958         estimate D2E/DX2                !
 ! D150  D(11,15,17,18)        120.2474         estimate D2E/DX2                !
 ! D151  D(12,15,17,2)         -69.5174         estimate D2E/DX2                !
 ! D152  D(12,15,17,9)         -19.5401         estimate D2E/DX2                !
 ! D153  D(12,15,17,10)         -0.0277         estimate D2E/DX2                !
 ! D154  D(12,15,17,18)        100.724          estimate D2E/DX2                !
 ! D155  D(16,15,17,2)        -170.2413         estimate D2E/DX2                !
 ! D156  D(16,15,17,9)        -120.264          estimate D2E/DX2                !
 ! D157  D(16,15,17,10)       -100.7516         estimate D2E/DX2                !
 ! D158  D(16,15,17,18)          0.0001         estimate D2E/DX2                !
 ! D159  D(11,19,21,5)          62.0328         estimate D2E/DX2                !
 ! D160  D(11,19,21,20)         -0.8866         estimate D2E/DX2                !
 ! D161  D(22,19,21,5)        -118.0689         estimate D2E/DX2                !
 ! D162  D(22,19,21,20)        179.0118         estimate D2E/DX2                !
 ! D163  D(9,20,21,7)          -62.0939         estimate D2E/DX2                !
 ! D164  D(9,20,21,19)           0.8776         estimate D2E/DX2                !
 ! D165  D(23,20,21,7)         118.003          estimate D2E/DX2                !
 ! D166  D(23,20,21,19)       -179.0255         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=    138 maximum allowed number of steps=    138.
 Search for a saddle point of order  1.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.966327    0.761876    1.438737
      2          6           0       -1.370761    1.355030    0.133336
      3          6           0       -1.369575   -1.355900    0.135399
      4          6           0       -0.965196   -0.760378    1.439735
      5          1           0        0.044411    1.147197    1.744256
      6          1           0       -1.693827    1.131421    2.214833
      7          1           0        0.046428   -1.143753    1.744738
      8          1           0       -1.691496   -1.129971    2.216896
      9          6           0        0.291822    0.704699   -1.100604
     10          1           0       -0.065774    1.346478   -1.909370
     11          6           0        0.292487   -0.705407   -1.100275
     12          1           0       -0.065379   -1.348007   -1.908238
     13          1           0       -1.209736   -2.441605    0.032100
     14          1           0       -1.212056    2.440753    0.028448
     15          6           0       -2.306044   -0.699878   -0.662892
     16          1           0       -2.912768   -1.257406   -1.390903
     17          6           0       -2.306644    0.696936   -0.663994
     18          1           0       -2.913843    1.252805   -1.392878
     19          6           0        1.425515   -1.139403   -0.238530
     20          6           0        1.424288    1.140068   -0.238731
     21          8           0        2.077247    0.000752    0.273538
     22          8           0        1.886230   -2.218083    0.098792
     23          8           0        1.883605    2.219360    0.098549
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.489789   0.000000
     3  C    2.519181   2.710931   0.000000
     4  C    1.522255   2.519149   1.489786   0.000000
     5  H    1.124013   2.154291   3.294430   2.179652   0.000000
     6  H    1.126119   2.118255   3.258213   2.170388   1.800878
     7  H    2.179617   3.293776   2.154076   1.124005   2.290951
     8  H    2.170366   3.258730   2.118326   1.126095   2.902112
     9  C    2.834512   2.170189   2.921303   3.190590   2.889679
    10  H    3.516045   2.423987   3.630954   4.057623   3.660715
    11  C    3.191256   2.921231   2.170825   2.834861   3.403680
    12  H    4.057777   3.630214   2.424344   3.516234   4.424795
    13  H    3.507159   3.801396   1.102259   2.206300   4.169396
    14  H    2.206338   1.102263   3.801424   3.507123   2.489175
    15  C    2.889362   2.394030   1.394492   2.494509   3.838058
    16  H    3.984093   3.394983   2.172727   3.471683   4.935205
    17  C    2.494423   1.394525   2.394006   2.889450   3.395565
    18  H    3.471581   2.172759   3.394957   3.984197   4.313239
    19  C    3.485541   3.765586   2.828290   2.945460   3.326774
    20  C    2.944821   2.827886   3.765037   3.484046   2.415854
    21  O    3.346691   3.707086   3.706773   3.346012   2.758581
    22  O    4.337360   4.834906   3.368229   3.471838   4.174321
    23  O    3.470227   3.367369   4.833945   4.335122   2.690821
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.902739   0.000000
     8  H    2.261394   1.800973   0.000000
     9  C    3.888061   3.401906   4.278478   0.000000
    10  H    4.439128   4.423386   5.079551   1.092638   0.000000
    11  C    4.278939   2.889081   3.888453   1.410106   2.234551
    12  H    5.079283   3.660390   4.439429   2.234607   2.694485
    13  H    4.214876   2.489075   2.593417   3.665641   4.407667
    14  H    2.593595   4.168707   4.215357   2.559354   2.503306
    15  C    3.465511   3.395266   2.975874   2.985521   3.280258
    16  H    4.493734   4.313004   3.811031   3.768757   3.892865
    17  C    2.975226   3.837587   3.466342   2.634903   2.644686
    18  H    3.810348   4.934707   4.494688   3.265292   2.896038
    19  C    4.572300   2.415627   3.967992   2.330052   3.345931
    20  C    3.967706   3.323926   4.570699   1.488237   2.248094
    21  O    4.389537   2.756546   4.388462   2.360413   3.341946
    22  O    5.339814   2.692247   4.297729   3.538833   4.533115
    23  O    4.296544   4.170814   5.337299   2.503186   2.931508
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.092615   0.000000
    13  H    2.559947   2.504081   0.000000
    14  H    3.665513   4.406850   4.882360   0.000000
    15  C    2.635090   2.644152   2.172215   3.396811   0.000000
    16  H    3.265398   2.895422   2.515469   4.310842   1.099523
    17  C    2.985362   3.279208   3.396792   2.172210   1.396815
    18  H    3.768390   3.891474   4.310825   2.515446   2.171467
    19  C    1.488190   2.248156   2.951867   4.454837   3.781243
    20  C    2.330024   3.346174   4.454191   2.951860   4.180992
    21  O    2.360379   3.342176   4.102153   4.102827   4.536631
    22  O    2.503191   2.931549   3.104741   5.595451   4.523303
    23  O    3.538799   4.533414   5.594441   3.104359   5.162839
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.171459   0.000000
    18  H    2.510212   1.099524   0.000000
    19  C    4.490277   4.181169   5.087751   0.000000
    20  C    5.087773   3.781146   4.490450   2.279471   0.000000
    21  O    5.408657   4.536754   5.408841   1.409582   1.409545
    22  O    5.115904   5.163271   6.108424   1.220490   3.406536
    23  O    6.108319   4.522989   5.116062   3.406576   1.220492
                   21         22         23
    21  O    0.000000
    22  O    2.233887   0.000000
    23  O    2.233907   4.437444   0.000000
 Stoichiometry    C10H10O3
 Framework group  C1[X(C10H10O3)]
 Deg. of freedom    63
 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       -0.966327    0.761876    1.438737
      2          6           0       -1.370761    1.355030    0.133336
      3          6           0       -1.369575   -1.355900    0.135399
      4          6           0       -0.965196   -0.760378    1.439735
      5          1           0        0.044411    1.147197    1.744256
      6          1           0       -1.693827    1.131421    2.214833
      7          1           0        0.046428   -1.143753    1.744738
      8          1           0       -1.691496   -1.129971    2.216896
      9          6           0        0.291822    0.704699   -1.100604
     10          1           0       -0.065774    1.346478   -1.909370
     11          6           0        0.292487   -0.705407   -1.100275
     12          1           0       -0.065379   -1.348007   -1.908238
     13          1           0       -1.209736   -2.441605    0.032100
     14          1           0       -1.212056    2.440753    0.028448
     15          6           0       -2.306044   -0.699878   -0.662892
     16          1           0       -2.912768   -1.257406   -1.390903
     17          6           0       -2.306644    0.696936   -0.663994
     18          1           0       -2.913843    1.252805   -1.392878
     19          6           0        1.425515   -1.139403   -0.238530
     20          6           0        1.424288    1.140068   -0.238731
     21          8           0        2.077247    0.000752    0.273538
     22          8           0        1.886230   -2.218083    0.098792
     23          8           0        1.883605    2.219360    0.098549
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.2199144      0.8811026      0.6756283
 Standard basis: VSTO-6G (5D, 7F)
 There are    62 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    62 basis functions,   372 primitive gaussians,    62 cartesian basis functions
    34 alpha electrons       34 beta electrons
       nuclear repulsion energy       470.5755288233 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    62 RedAO= F  NBF=    62
 NBsUse=    62 1.00D-04 NBFU=    62
 Simple Huckel Guess.
 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)
       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)
 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.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=899243.
 SCF Done:  E(RAM1) = -0.504190482152E-01 A.U. after   17 cycles
             Convg  =    0.3927D-08             -V/T =  0.9989

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

            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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.55560  -1.45659  -1.44462  -1.36916  -1.23240
 Alpha  occ. eigenvalues --   -1.19007  -1.18103  -0.97163  -0.89234  -0.86941
 Alpha  occ. eigenvalues --   -0.83230  -0.81028  -0.67968  -0.66424  -0.65439
 Alpha  occ. eigenvalues --   -0.64679  -0.63206  -0.59053  -0.58329  -0.57023
 Alpha  occ. eigenvalues --   -0.55535  -0.54827  -0.54278  -0.52980  -0.52320
 Alpha  occ. eigenvalues --   -0.48021  -0.46969  -0.45533  -0.45530  -0.44546
 Alpha  occ. eigenvalues --   -0.43246  -0.42544  -0.36667  -0.34276
 Alpha virt. eigenvalues --   -0.04044  -0.02012   0.03386   0.05260   0.06307
 Alpha virt. eigenvalues --    0.06702   0.09315   0.10606   0.11566   0.11889
 Alpha virt. eigenvalues --    0.12350   0.12754   0.13247   0.13831   0.14308
 Alpha virt. eigenvalues --    0.14673   0.14740   0.15450   0.15535   0.15769
 Alpha virt. eigenvalues --    0.15897   0.16387   0.17566   0.18170   0.19090
 Alpha virt. eigenvalues --    0.19532   0.22627   0.22979
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  C    4.151545   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   4.080759   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   4.080721   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   4.151534   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.892495   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.897020
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              7          8          9         10         11         12
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  H    0.892527   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.896983   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   4.205130   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.829397   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   4.205363   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.829366
    13  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.861864   0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.861870   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   4.148944   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.859940   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   4.148884   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.859941
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             19         20         21         22         23
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    3.677311   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   3.677335   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   6.264490   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   6.263281   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   6.263299
 Mulliken atomic charges:
              1
     1  C   -0.151545
     2  C   -0.080759
     3  C   -0.080721
     4  C   -0.151534
     5  H    0.107505
     6  H    0.102980
     7  H    0.107473
     8  H    0.103017
     9  C   -0.205130
    10  H    0.170603
    11  C   -0.205363
    12  H    0.170634
    13  H    0.138136
    14  H    0.138130
    15  C   -0.148944
    16  H    0.140060
    17  C   -0.148884
    18  H    0.140059
    19  C    0.322689
    20  C    0.322665
    21  O   -0.264490
    22  O   -0.263281
    23  O   -0.263299
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  C    0.058940
     2  C    0.057370
     3  C    0.057415
     4  C    0.058956
     9  C   -0.034527
    11  C   -0.034730
    15  C   -0.008884
    17  C   -0.008824
    19  C    0.322689
    20  C    0.322665
    21  O   -0.264490
    22  O   -0.263281
    23  O   -0.263299
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -5.2671    Y=             -0.0021    Z=             -1.7823  Tot=              5.5605
 N-N= 4.705755288233D+02 E-N=-8.433025323161D+02  KE=-4.715067226691D+01
 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           0.000028053   -0.000103927   -0.000102417
      2        6          -0.000143392   -0.000071425   -0.000062364
      3        6          -0.000139348    0.000070981   -0.000065104
      4        6           0.000048576    0.000108815   -0.000136666
      5        1          -0.000029643    0.000041063    0.000054686
      6        1           0.000021494    0.000014673   -0.000000944
      7        1          -0.000026148   -0.000044685    0.000083902
      8        1           0.000020894   -0.000022229    0.000002570
      9        6           0.000039890    0.000001816   -0.000015317
     10        1          -0.000030895   -0.000040746    0.000038862
     11        6           0.000000590   -0.000003025    0.000020002
     12        1          -0.000014894    0.000040113    0.000031243
     13        1          -0.000004860    0.000009433    0.000036489
     14        1          -0.000003791   -0.000008401    0.000043143
     15        6           0.000168195   -0.000004195   -0.000006634
     16        1          -0.000055673    0.000056850    0.000043879
     17        6           0.000161167    0.000006430   -0.000004354
     18        1          -0.000053603   -0.000057867    0.000044169
     19        6          -0.000082085    0.000013202   -0.000028177
     20        6          -0.000075551   -0.000002828   -0.000035796
     21        8           0.000029875   -0.000000951    0.000035264
     22        8           0.000065571   -0.000105152    0.000012536
     23        8           0.000075578    0.000102056    0.000011028
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000168195 RMS     0.000061629

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000107748 RMS     0.000020060
 Numerically estimating second derivatives.
 Iteration  1 RMS(Cart)=  0.00009269 RMS(Int)=  0.00025156
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00025156
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.966144    0.761778    1.438681
      2          6           0       -1.370396    1.354892    0.133122
      3          6           0       -1.369618   -1.355923    0.135417
      4          6           0       -0.965158   -0.760437    1.439719
      5          1           0        0.044420    1.147175    1.744258
      6          1           0       -1.693672    1.131337    2.214744
      7          1           0        0.046420   -1.143777    1.744783
      8          1           0       -1.691509   -1.130027    2.216833
      9          6           0        0.291614    0.704839   -1.100441
     10          1           0       -0.065926    1.346652   -1.909416
     11          6           0        0.292366   -0.705365   -1.100183
     12          1           0       -0.065440   -1.348027   -1.908202
     13          1           0       -1.209846   -2.441629    0.032137
     14          1           0       -1.211807    2.440816    0.028323
     15          6           0       -2.306079   -0.699898   -0.662879
     16          1           0       -2.912856   -1.257412   -1.390855
     17          6           0       -2.306580    0.696852   -0.664071
     18          1           0       -2.913795    1.252711   -1.392950
     19          6           0        1.425454   -1.139348   -0.238465
     20          6           0        1.424174    1.140172   -0.238631
     21          8           0        2.077196    0.000804    0.273596
     22          8           0        1.886217   -2.218045    0.098807
     23          8           0        1.883569    2.219442    0.098616
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.489862   0.000000
     3  C    2.519116   2.710816   0.000000
     4  C    1.522216   2.519133   1.489764   0.000000
     5  H    1.123898   2.154207   3.294446   2.179673   0.000000
     6  H    1.126119   2.118404   3.258078   2.170300   1.800714
     7  H    2.179479   3.293656   2.154120   1.123968   2.290953
     8  H    2.170393   3.258802   2.118239   1.126095   2.902142
     9  C    2.834137   2.169452   2.921263   3.190442   2.889477
    10  H    3.515995   2.423565   3.631097   4.057727   3.660779
    11  C    3.190954   2.920698   2.170743   2.834696   3.403561
    12  H    4.057606   3.629832   2.424318   3.516152   4.424767
    13  H    3.507075   3.801256   1.102249   2.206256   4.169420
    14  H    2.206496   1.102436   3.801526   3.507263   2.489185
    15  C    2.889373   2.394009   1.394490   2.494524   3.838076
    16  H    3.984105   3.394971   2.172739   3.471695   4.935226
    17  C    2.494504   1.394623   2.393943   2.889470   3.395591
    18  H    3.471670   2.172882   3.394901   3.984214   4.313263
    19  C    3.485232   3.765114   2.828271   2.945318   3.326656
    20  C    2.944516   2.827353   3.765060   3.483975   2.415703
    21  O    3.346405   3.706640   3.706795   3.345930   2.758477
    22  O    4.337115   4.834520   3.368242   3.471744   4.174258
    23  O    3.470075   3.367035   4.834027   4.335145   2.690793
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.902573   0.000000
     8  H    2.261366   1.800950   0.000000
     9  C    3.887636   3.401882   4.278296   0.000000
    10  H    4.438988   4.423577   5.079606   1.092795   0.000000
    11  C    4.278617   2.889036   3.888277   1.410204   2.234727
    12  H    5.079081   3.660400   4.439317   2.234777   2.694680
    13  H    4.214730   2.489133   2.593299   3.665703   4.407863
    14  H    2.593716   4.168774   4.215520   2.558906   2.503013
    15  C    3.465425   3.395308   2.975810   2.985424   3.280321
    16  H    4.493649   4.313057   3.810949   3.768741   3.892952
    17  C    2.975232   3.837591   3.466325   2.634596   2.644552
    18  H    3.810365   4.934713   4.494658   3.265023   2.895845
    19  C    4.572001   2.415580   3.967876   2.330155   3.346116
    20  C    3.967379   3.323938   4.570623   1.488262   2.248234
    21  O    4.389261   2.756539   4.388404   2.360497   3.342129
    22  O    5.339583   2.692237   4.297667   3.538955   4.533309
    23  O    4.296350   4.170879   5.337319   2.503214   2.931636
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.092673   0.000000
    13  H    2.559962   2.504105   0.000000
    14  H    3.665313   4.406770   4.882447   0.000000
    15  C    2.634992   2.644118   2.172188   3.396951   0.000000
    16  H    3.265379   2.895451   2.515457   4.310978   1.099523
    17  C    2.985118   3.279040   3.396704   2.172406   1.396751
    18  H    3.768188   3.891330   4.310738   2.515626   2.171406
    19  C    1.488216   2.248184   2.951942   4.454649   3.781214
    20  C    2.330079   3.346274   4.454288   2.951497   4.180985
    21  O    2.360416   3.342227   4.102247   4.102604   4.536636
    22  O    2.503226   2.931549   3.104841   5.595329   4.523304
    23  O    3.538862   4.533519   5.594571   3.104078   5.162904
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.171391   0.000000
    18  H    2.510124   1.099524   0.000000
    19  C    4.490309   4.181011   5.087618   0.000000
    20  C    5.087816   3.781013   4.490333   2.279521   0.000000
    21  O    5.408709   4.536651   5.408756   1.409582   1.409601
    22  O    5.115957   5.163154   6.108322   1.220509   3.406607
    23  O    6.108416   4.522977   5.116057   3.406607   1.220493
                   21         22         23
    21  O    0.000000
    22  O    2.233901   0.000000
    23  O    2.233935   4.437488   0.000000
 Stoichiometry    C10H10O3
 Framework group  C1[X(C10H10O3)]
 Deg. of freedom    63
 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       -0.966019    0.761924    1.438666
      2          6           0       -1.370176    1.355102    0.133107
      3          6           0       -1.369831   -1.355713    0.135402
      4          6           0       -0.965276   -0.760292    1.439704
      5          1           0        0.044606    1.147160    1.744243
      6          1           0       -1.693488    1.131598    2.214729
      7          1           0        0.046242   -1.143793    1.744768
      8          1           0       -1.691686   -1.129766    2.216818
      9          6           0        0.291730    0.704784   -1.100456
     10          1           0       -0.065708    1.346654   -1.909431
     11          6           0        0.292258   -0.705420   -1.100198
     12          1           0       -0.065652   -1.348025   -1.908217
     13          1           0       -1.210231   -2.441445    0.032122
     14          1           0       -1.211414    2.441001    0.028308
     15          6           0       -2.306187   -0.699539   -0.662894
     16          1           0       -2.913053   -1.256957   -1.390870
     17          6           0       -2.306466    0.697211   -0.664086
     18          1           0       -2.913591    1.253167   -1.392965
     19          6           0        1.425276   -1.139584   -0.238480
     20          6           0        1.424360    1.139936   -0.238646
     21          8           0        2.077200    0.000464    0.273581
     22          8           0        1.885867   -2.218354    0.098792
     23          8           0        1.883927    2.219134    0.098601
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.2199379      0.8811668      0.6756564
 Standard basis: VSTO-6G (5D, 7F)
 There are    62 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    62 basis functions,   372 primitive gaussians,    62 cartesian basis functions
    34 alpha electrons       34 beta electrons
       nuclear repulsion energy       470.5804367635 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    62 RedAO= F  NBF=    62
 NBsUse=    62 1.00D-04 NBFU=    62
 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)
       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)
 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.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=899243.
 SCF Done:  E(RAM1) = -0.504190361061E-01 A.U. after   11 cycles
             Convg  =    0.5003D-08             -V/T =  0.9989
 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          -0.000065362   -0.000070339   -0.000141759
      2        6          -0.000074369    0.000009108   -0.000064994
      3        6           0.000000824    0.000047703   -0.000088091
      4        6           0.000029841    0.000104484   -0.000119152
      5        1           0.000039078    0.000049643    0.000072494
      6        1           0.000010876    0.000022014   -0.000008907
      7        1          -0.000007263   -0.000066128    0.000083606
      8        1           0.000021138   -0.000015927    0.000012448
      9        6          -0.000036611    0.000076594   -0.000019452
     10        1           0.000027909   -0.000106858    0.000096814
     11        6          -0.000052261   -0.000075225    0.000073062
     12        1           0.000011538    0.000076745    0.000049172
     13        1          -0.000005441   -0.000001940    0.000035740
     14        1          -0.000022078   -0.000119826    0.000053834
     15        6           0.000104703    0.000063925   -0.000055860
     16        1          -0.000061549    0.000049971    0.000049992
     17        6           0.000152901   -0.000017332   -0.000010669
     18        1          -0.000054333   -0.000049627    0.000055106
     19        6          -0.000081907    0.000017554   -0.000055938
     20        6          -0.000049300   -0.000044654   -0.000046268
     21        8          -0.000006955    0.000031420    0.000012202
     22        8           0.000049877   -0.000073675    0.000005917
     23        8           0.000068744    0.000092371    0.000010702
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000152901 RMS     0.000062112

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000129114 RMS     0.000021424
 Numerically estimating second derivatives.
 Iteration  1 RMS(Cart)=  0.00009269 RMS(Int)=  0.00025157
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00025157
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.966289    0.761935    1.438721
      2          6           0       -1.370804    1.355053    0.133354
      3          6           0       -1.369210   -1.355762    0.135184
      4          6           0       -0.965013   -0.760280    1.439678
      5          1           0        0.044403    1.147221    1.744301
      6          1           0       -1.693840    1.131477    2.214770
      7          1           0        0.046437   -1.143731    1.744740
      8          1           0       -1.691341   -1.129887    2.216806
      9          6           0        0.291701    0.704657   -1.100512
     10          1           0       -0.065835    1.346498   -1.909334
     11          6           0        0.292280   -0.705547   -1.100111
     12          1           0       -0.065531   -1.348182   -1.908284
     13          1           0       -1.209487   -2.441668    0.031975
     14          1           0       -1.212166    2.440777    0.028485
     15          6           0       -2.305980   -0.699794   -0.662969
     16          1           0       -2.912720   -1.257312   -1.390975
     17          6           0       -2.306679    0.696956   -0.663981
     18          1           0       -2.913931    1.252811   -1.392830
     19          6           0        1.425402   -1.139507   -0.238430
     20          6           0        1.424227    1.140013   -0.238666
     21          8           0        2.077197    0.000700    0.273596
     22          8           0        1.886194   -2.218165    0.098859
     23          8           0        1.883592    2.219322    0.098564
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.489767   0.000000
     3  C    2.519165   2.710816   0.000000
     4  C    1.522216   2.519084   1.489859   0.000000
     5  H    1.123977   2.154335   3.294311   2.179513   0.000000
     6  H    1.126119   2.118167   3.258284   2.170415   1.800856
     7  H    2.179639   3.293791   2.153992   1.123889   2.290953
     8  H    2.170278   3.258596   2.118476   1.126095   2.901946
     9  C    2.834347   2.170107   2.920770   3.190288   2.889634
    10  H    3.515963   2.423961   3.630571   4.057452   3.660725
    11  C    3.191108   2.921191   2.170088   2.834486   3.403656
    12  H    4.057881   3.630358   2.423922   3.516184   4.424985
    13  H    3.507299   3.801498   1.102432   2.206459   4.169463
    14  H    2.206294   1.102253   3.801284   3.507039   2.489233
    15  C    2.889381   2.393968   1.394590   2.494590   3.838062
    16  H    3.984109   3.394927   2.172850   3.471772   4.935211
    17  C    2.494438   1.394523   2.393985   2.889461   3.395607
    18  H    3.471592   2.172771   3.394944   3.984210   4.313292
    19  C    3.485470   3.765610   2.827756   2.945156   3.326786
    20  C    2.944679   2.827868   3.764565   3.483737   2.415807
    21  O    3.346610   3.707108   3.706328   3.345725   2.758574
    22  O    4.337383   4.834989   3.367895   3.471686   4.174386
    23  O    3.470132   3.367383   4.833558   4.334878   2.690811
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.902768   0.000000
     8  H    2.261366   1.800808   0.000000
     9  C    3.887885   3.401787   4.278155   0.000000
    10  H    4.439016   4.423358   5.079349   1.092696   0.000000
    11  C    4.278758   2.888879   3.888028   1.410204   2.234721
    12  H    5.079338   3.660453   4.439288   2.234783   2.694680
    13  H    4.215039   2.489085   2.593538   3.665441   4.407587
    14  H    2.593477   4.168730   4.215211   2.559368   2.503330
    15  C    3.465494   3.395292   2.975881   2.985277   3.280090
    16  H    4.493704   4.313028   3.811048   3.768555   3.892721
    17  C    2.975161   3.837605   3.466256   2.634805   2.644653
    18  H    3.810266   4.934728   4.494603   3.265273   2.896067
    19  C    4.572223   2.415476   3.967665   2.330108   3.346032
    20  C    3.967589   3.323807   4.570400   1.488263   2.248122
    21  O    4.389480   2.756442   4.388185   2.360449   3.341996
    22  O    5.339834   2.692218   4.297535   3.538896   4.533220
    23  O    4.296482   4.170751   5.337068   2.503220   2.931508
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.092771   0.000000
    13  H    2.559500   2.503788   0.000000
    14  H    3.665576   4.407046   4.882447   0.000000
    15  C    2.634783   2.644018   2.172411   3.396723   0.000000
    16  H    3.265129   2.895229   2.515649   4.310756   1.099523
    17  C    2.985265   3.279272   3.396932   2.172183   1.396751
    18  H    3.768374   3.891560   4.310961   2.515434   2.171398
    19  C    1.488214   2.248296   2.951504   4.454934   3.781110
    20  C    2.330126   3.346358   4.454002   2.951935   4.180834
    21  O    2.360463   3.342359   4.101930   4.102921   4.536528
    22  O    2.503219   2.931676   3.104459   5.595582   4.523291
    23  O    3.538920   4.533608   5.594318   3.104460   5.162721
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.171398   0.000000
    18  H    2.510124   1.099524   0.000000
    19  C    4.490160   4.181162   5.087793   0.000000
    20  C    5.087641   3.781118   4.490483   2.279521   0.000000
    21  O    5.408573   4.536759   5.408892   1.409638   1.409545
    22  O    5.115899   5.163336   6.108521   1.220491   3.406567
    23  O    6.108217   4.522990   5.116115   3.406646   1.220511
                   21         22         23
    21  O    0.000000
    22  O    2.233916   0.000000
    23  O    2.233920   4.437488   0.000000
 Stoichiometry    C10H10O3
 Framework group  C1[X(C10H10O3)]
 Deg. of freedom    63
 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       -0.966407    0.761790    1.438706
      2          6           0       -1.371016    1.354843    0.133339
      3          6           0       -1.368990   -1.355971    0.135169
      4          6           0       -0.964888   -0.760425    1.439663
      5          1           0        0.044224    1.147237    1.744286
      6          1           0       -1.694017    1.131216    2.214755
      7          1           0        0.046622   -1.143715    1.744725
      8          1           0       -1.691158   -1.130147    2.216791
      9          6           0        0.291593    0.704712   -1.100527
     10          1           0       -0.066046    1.346496   -1.909349
     11          6           0        0.292396   -0.705492   -1.100127
     12          1           0       -0.065312   -1.348184   -1.908299
     13          1           0       -1.209094   -2.441852    0.031960
     14          1           0       -1.212551    2.440593    0.028470
     15          6           0       -2.305865   -0.700153   -0.662984
     16          1           0       -2.912516   -1.257767   -1.390990
     17          6           0       -2.306786    0.696597   -0.663996
     18          1           0       -2.914127    1.252356   -1.392845
     19          6           0        1.425587   -1.139272   -0.238445
     20          6           0        1.424049    1.140249   -0.238681
     21          8           0        2.077200    0.001040    0.273581
     22          8           0        1.886551   -2.217857    0.098844
     23          8           0        1.883242    2.219630    0.098549
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.2199380      0.8811667      0.6756564
 Standard basis: VSTO-6G (5D, 7F)
 There are    62 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    62 basis functions,   372 primitive gaussians,    62 cartesian basis functions
    34 alpha electrons       34 beta electrons
       nuclear repulsion energy       470.5804417840 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    62 RedAO= F  NBF=    62
 NBsUse=    62 1.00D-04 NBFU=    62
 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)
       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)
 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.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=899243.
 SCF Done:  E(RAM1) = -0.504190575168E-01 A.U. after   10 cycles
             Convg  =    0.4143D-08             -V/T =  0.9989
 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           0.000009337   -0.000099613   -0.000084876
      2        6          -0.000003213   -0.000048025   -0.000085442
      3        6          -0.000070408   -0.000009641   -0.000067533
      4        6          -0.000044908    0.000075128   -0.000175910
      5        1          -0.000010823    0.000062517    0.000054367
      6        1           0.000021745    0.000008375    0.000008946
      7        1           0.000042747   -0.000053190    0.000101714
      8        1           0.000010268   -0.000029594   -0.000005368
      9        6          -0.000013108    0.000074049    0.000037570
     10        1          -0.000004427   -0.000077359    0.000056847
     11        6          -0.000075746   -0.000077800    0.000015887
     12        1           0.000043844    0.000106276    0.000089085
     13        1          -0.000023224    0.000120865    0.000047005
     14        1          -0.000004389    0.000002977    0.000042377
     15        6           0.000159902    0.000019491   -0.000013004
     16        1          -0.000056391    0.000048624    0.000054822
     17        6           0.000097729   -0.000061712   -0.000053484
     18        1          -0.000059489   -0.000050978    0.000050273
     19        6          -0.000055894    0.000054932   -0.000038673
     20        6          -0.000075340   -0.000007144   -0.000063480
     21        8          -0.000006867   -0.000033313    0.000012252
     22        8           0.000058721   -0.000095439    0.000012222
     23        8           0.000059932    0.000070576    0.000004403
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000175910 RMS     0.000062194

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000129007 RMS     0.000021410
 Search for a saddle point.
 Step number   1 out of a maximum of  138
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Swaping is turned off.
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---   -0.03556   0.00644   0.01188   0.01201   0.01497
     Eigenvalues ---    0.01990   0.02045   0.02133   0.02310   0.02507
     Eigenvalues ---    0.02698   0.02771   0.02887   0.02917   0.02949
     Eigenvalues ---    0.03212   0.03414   0.03697   0.03732   0.04156
     Eigenvalues ---    0.04357   0.04410   0.04640   0.05056   0.05362
     Eigenvalues ---    0.06401   0.07357   0.07958   0.08128   0.08168
     Eigenvalues ---    0.08631   0.08858   0.10070   0.10587   0.11108
     Eigenvalues ---    0.11414   0.13114   0.15861   0.16642   0.17971
     Eigenvalues ---    0.19592   0.21283   0.22282   0.23815   0.26730
     Eigenvalues ---    0.26820   0.27807   0.28135   0.28147   0.28705
     Eigenvalues ---    0.29303   0.30952   0.30957   0.32055   0.33124
     Eigenvalues ---    0.33549   0.33735   0.33736   0.36035   0.36830
     Eigenvalues ---    0.43298   0.79681   0.80033
 Eigenvectors required to have negative eigenvalues:
                          R5        R10       R24       R29       R6
   1                    0.37425   0.36988   0.22709   0.22524   0.19599
                          R11       R30       R25       D84       D96
   1                    0.19140   0.15986   0.15749   0.12842  -0.12801
 RFO step:  Lambda0=8.459601748D-09 Lambda=-6.34203609D-07.
 Linear search not attempted -- option 19 set.
 Iteration  1 RMS(Cart)=  0.00013421 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.81529  -0.00004   0.00000  -0.00015  -0.00015   2.81514
    R2        2.87664  -0.00006   0.00000  -0.00024  -0.00024   2.87641
    R3        2.12408   0.00002   0.00000   0.00001   0.00001   2.12408
    R4        2.12806  -0.00001   0.00000  -0.00003  -0.00003   2.12803
    R5        4.10106   0.00000   0.00000   0.00009   0.00009   4.10115
    R6        4.58067  -0.00001   0.00000  -0.00025  -0.00025   4.58042
    R7        2.08297   0.00000   0.00000  -0.00003  -0.00003   2.08295
    R8        2.63527  -0.00010   0.00000  -0.00023  -0.00023   2.63504
    R9        2.81529  -0.00004   0.00000  -0.00016  -0.00016   2.81513
   R10        4.10226  -0.00001   0.00000  -0.00074  -0.00074   4.10152
   R11        4.58135  -0.00001   0.00000  -0.00067  -0.00067   4.58068
   R12        2.08297   0.00000   0.00000  -0.00004  -0.00004   2.08293
   R13        2.63521  -0.00010   0.00000  -0.00022  -0.00022   2.63499
   R14        2.12406   0.00002   0.00000  -0.00001  -0.00001   2.12405
   R15        2.12801   0.00000   0.00000  -0.00001  -0.00001   2.12800
   R16        4.56530  -0.00002   0.00000  -0.00007  -0.00007   4.56523
   R17        5.21296   0.00000   0.00000   0.00008   0.00008   5.21304
   R18        5.08492   0.00004   0.00000   0.00083   0.00083   5.08575
   R19        4.56487  -0.00002   0.00000  -0.00030  -0.00030   4.56457
   R20        5.20912   0.00001   0.00000  -0.00004  -0.00004   5.20908
   R21        5.08761   0.00003   0.00000   0.00051   0.00051   5.08812
   R22        2.06479  -0.00002   0.00000  -0.00006  -0.00006   2.06473
   R23        2.66471  -0.00002   0.00000   0.00007   0.00007   2.66478
   R24        4.83648   0.00000   0.00000   0.00038   0.00038   4.83686
   R25        4.97925  -0.00002   0.00000  -0.00017  -0.00017   4.97907
   R26        2.81236   0.00000   0.00000   0.00001   0.00001   2.81237
   R27        4.99773  -0.00001   0.00000  -0.00060  -0.00060   4.99713
   R28        2.06474  -0.00002   0.00000  -0.00004  -0.00004   2.06470
   R29        4.83760   0.00000   0.00000  -0.00036  -0.00036   4.83724
   R30        4.97960  -0.00002   0.00000  -0.00051  -0.00051   4.97909
   R31        2.81227   0.00000   0.00000   0.00005   0.00005   2.81232
   R32        4.99672  -0.00001   0.00000  -0.00060  -0.00060   4.99612
   R33        2.07780  -0.00003   0.00000  -0.00009  -0.00009   2.07771
   R34        2.63960  -0.00011   0.00000  -0.00035  -0.00035   2.63925
   R35        2.07780  -0.00003   0.00000  -0.00008  -0.00008   2.07772
   R36        2.66372   0.00005   0.00000   0.00016   0.00016   2.66389
   R37        2.30639   0.00010   0.00000   0.00012   0.00012   2.30651
   R38        2.66365   0.00005   0.00000   0.00017   0.00017   2.66382
   R39        2.30640   0.00009   0.00000   0.00012   0.00012   2.30652
    A1        1.98114  -0.00001   0.00000   0.00000   0.00000   1.98114
    A2        1.92388   0.00002   0.00000   0.00009   0.00009   1.92397
    A3        1.87323  -0.00001   0.00000  -0.00008  -0.00008   1.87315
    A4        1.91980   0.00002   0.00000   0.00016   0.00016   1.91996
    A5        1.90518   0.00000   0.00000   0.00007   0.00007   1.90525
    A6        1.85573  -0.00002   0.00000  -0.00027  -0.00027   1.85547
    A7        1.74257  -0.00001   0.00000  -0.00022  -0.00022   1.74234
    A8        2.20291  -0.00002   0.00000  -0.00020  -0.00020   2.20271
    A9        2.02246  -0.00003   0.00000  -0.00017  -0.00017   2.02230
   A10        2.08896   0.00000   0.00000   0.00006   0.00006   2.08903
   A11        1.41595   0.00002   0.00000   0.00028   0.00028   1.41623
   A12        2.10256   0.00003   0.00000   0.00015   0.00015   2.10270
   A13        1.74240  -0.00001   0.00000  -0.00007  -0.00007   1.74233
   A14        2.20274  -0.00002   0.00000   0.00000   0.00000   2.20274
   A15        2.02242  -0.00003   0.00000  -0.00021  -0.00021   2.02221
   A16        2.08913   0.00000   0.00000   0.00003   0.00003   2.08915
   A17        1.41638   0.00002   0.00000   0.00024   0.00024   1.41662
   A18        2.10262   0.00003   0.00000   0.00009   0.00009   2.10271
   A19        1.98118  -0.00001   0.00000   0.00000   0.00000   1.98118
   A20        1.91976   0.00002   0.00000   0.00022   0.00022   1.91998
   A21        1.90517   0.00000   0.00000   0.00008   0.00008   1.90525
   A22        1.92360   0.00002   0.00000   0.00011   0.00011   1.92371
   A23        1.87336  -0.00001   0.00000  -0.00010  -0.00010   1.87326
   A24        1.85591  -0.00003   0.00000  -0.00033  -0.00033   1.85558
   A25        1.86449  -0.00001   0.00000  -0.00010  -0.00010   1.86440
   A26        1.95548  -0.00002   0.00000  -0.00020  -0.00020   1.95528
   A27        2.19565   0.00001   0.00000  -0.00003  -0.00003   2.19561
   A28        0.84442   0.00002   0.00000  -0.00002  -0.00002   0.84440
   A29        1.86546  -0.00002   0.00000  -0.00019  -0.00019   1.86528
   A30        1.95695  -0.00002   0.00000  -0.00027  -0.00027   1.95668
   A31        2.19599   0.00000   0.00000  -0.00011  -0.00011   2.19588
   A32        0.84455   0.00002   0.00000   0.00002   0.00002   0.84457
   A33        1.87538  -0.00002   0.00000  -0.00009  -0.00009   1.87529
   A34        1.73758   0.00001   0.00000   0.00010   0.00010   1.73768
   A35        2.19900  -0.00002   0.00000  -0.00010  -0.00010   2.19890
   A36        1.30343   0.00001   0.00000  -0.00001  -0.00001   1.30342
   A37        2.10119   0.00001   0.00000   0.00013   0.00013   2.10132
   A38        2.31650  -0.00002   0.00000  -0.00014  -0.00014   2.31636
   A39        1.56828  -0.00001   0.00000  -0.00007  -0.00007   1.56820
   A40        1.86716   0.00002   0.00000   0.00007   0.00007   1.86723
   A41        0.86245  -0.00001   0.00000  -0.00003  -0.00003   0.86243
   A42        1.56401  -0.00001   0.00000   0.00003   0.00003   1.56404
   A43        2.28540  -0.00001   0.00000   0.00008   0.00008   2.28548
   A44        1.87489  -0.00001   0.00000   0.00003   0.00003   1.87491
   A45        1.73749   0.00001   0.00000   0.00011   0.00011   1.73760
   A46        2.19914  -0.00002   0.00000  -0.00019  -0.00019   2.19894
   A47        2.31589  -0.00001   0.00000   0.00004   0.00004   2.31593
   A48        1.56827  -0.00001   0.00000  -0.00001  -0.00001   1.56826
   A49        1.86724   0.00002   0.00000   0.00005   0.00005   1.86729
   A50        1.30365   0.00001   0.00000   0.00009   0.00009   1.30375
   A51        2.10139   0.00001   0.00000   0.00008   0.00008   2.10147
   A52        0.86232  -0.00001   0.00000   0.00006   0.00006   0.86238
   A53        1.56364  -0.00001   0.00000   0.00003   0.00003   1.56367
   A54        2.28535  -0.00001   0.00000   0.00013   0.00013   2.28548
   A55        2.10721   0.00002   0.00000   0.00021   0.00021   2.10742
   A56        2.06142   0.00002   0.00000   0.00004   0.00004   2.06146
   A57        2.01882   0.00002   0.00000   0.00036   0.00036   2.01918
   A58        1.57319   0.00001   0.00000   0.00014   0.00014   1.57332
   A59        1.60227   0.00003   0.00000   0.00032   0.00032   1.60259
   A60        1.81843   0.00000   0.00000   0.00011   0.00011   1.81854
   A61        2.10169  -0.00003   0.00000  -0.00020  -0.00020   2.10149
   A62        2.06142   0.00002   0.00000   0.00004   0.00004   2.06146
   A63        2.10721   0.00002   0.00000   0.00023   0.00023   2.10744
   A64        1.57345   0.00001   0.00000  -0.00005  -0.00005   1.57340
   A65        2.01891   0.00002   0.00000   0.00041   0.00041   2.01932
   A66        1.81895   0.00000   0.00000  -0.00008  -0.00008   1.81886
   A67        1.60239   0.00003   0.00000   0.00038   0.00038   1.60277
   A68        2.10170  -0.00003   0.00000  -0.00021  -0.00021   2.10149
   A69        1.61209   0.00000   0.00000  -0.00008  -0.00008   1.61202
   A70        1.90338  -0.00002   0.00000  -0.00010  -0.00010   1.90328
   A71        2.35347   0.00002   0.00000   0.00010   0.00010   2.35357
   A72        2.02633   0.00000   0.00000   0.00001   0.00001   2.02634
   A73        1.61240  -0.00001   0.00000  -0.00009  -0.00009   1.61231
   A74        1.90341  -0.00002   0.00000  -0.00010  -0.00010   1.90331
   A75        2.35337   0.00002   0.00000   0.00009   0.00009   2.35346
   A76        2.02640   0.00000   0.00000   0.00000   0.00000   2.02641
   A77        0.85675   0.00001   0.00000   0.00011   0.00011   0.85686
   A78        1.76106   0.00000   0.00000   0.00000   0.00000   1.76106
   A79        1.76021   0.00000   0.00000   0.00006   0.00006   1.76027
   A80        1.88345   0.00000   0.00000   0.00009   0.00009   1.88353
    D1       -1.15123  -0.00002   0.00000  -0.00006  -0.00006  -1.15129
    D2       -1.24172  -0.00002   0.00000   0.00003   0.00003  -1.24169
    D3       -2.95581  -0.00001   0.00000  -0.00009  -0.00009  -2.95591
    D4        0.57474  -0.00001   0.00000  -0.00024  -0.00024   0.57450
    D5        1.01125   0.00001   0.00000   0.00023   0.00023   1.01148
    D6        0.92076   0.00001   0.00000   0.00032   0.00032   0.92108
    D7       -0.79333   0.00002   0.00000   0.00019   0.00019  -0.79314
    D8        2.73722   0.00002   0.00000   0.00004   0.00004   2.73727
    D9        3.02522  -0.00001   0.00000  -0.00009  -0.00009   3.02513
   D10        2.93473  -0.00001   0.00000   0.00000   0.00000   2.93473
   D11        1.22064   0.00000   0.00000  -0.00013  -0.00013   1.22051
   D12       -1.53199   0.00000   0.00000  -0.00028  -0.00028  -1.53227
   D13       -0.00064   0.00000   0.00000   0.00008   0.00008  -0.00056
   D14        2.16369   0.00003   0.00000   0.00039   0.00039   2.16408
   D15       -2.08945   0.00001   0.00000   0.00016   0.00016  -2.08930
   D16       -2.16534  -0.00003   0.00000  -0.00016  -0.00016  -2.16550
   D17       -0.00101   0.00000   0.00000   0.00015   0.00015  -0.00087
   D18        2.02903  -0.00002   0.00000  -0.00009  -0.00009   2.02894
   D19        2.08799  -0.00002   0.00000   0.00003   0.00003   2.08803
   D20       -2.03086   0.00002   0.00000   0.00034   0.00034  -2.03052
   D21       -0.00082   0.00000   0.00000   0.00010   0.00010  -0.00071
   D22       -0.74023  -0.00001   0.00000  -0.00032  -0.00032  -0.74055
   D23       -1.30149  -0.00002   0.00000  -0.00034  -0.00034  -1.30183
   D24       -0.36355   0.00000   0.00000  -0.00048  -0.00048  -0.36404
   D25        1.45734   0.00001   0.00000  -0.00013  -0.00013   1.45721
   D26        0.89608   0.00000   0.00000  -0.00015  -0.00015   0.89592
   D27        1.83402   0.00001   0.00000  -0.00030  -0.00030   1.83372
   D28       -2.76519   0.00000   0.00000  -0.00012  -0.00012  -2.76531
   D29        2.95673  -0.00001   0.00000  -0.00014  -0.00014   2.95659
   D30       -2.38851   0.00001   0.00000  -0.00029  -0.00029  -2.38880
   D31        1.07187   0.00002   0.00000   0.00005   0.00005   1.07192
   D32       -0.87080   0.00000   0.00000  -0.00004  -0.00004  -0.87084
   D33       -0.60022   0.00001   0.00000   0.00024   0.00024  -0.59998
   D34        2.71225  -0.00002   0.00000  -0.00015  -0.00015   2.71210
   D35        2.94838   0.00002   0.00000   0.00015   0.00015   2.94853
   D36       -0.02233   0.00000   0.00000  -0.00024  -0.00024  -0.02257
   D37        1.15180   0.00003   0.00000   0.00017   0.00017   1.15197
   D38       -1.01044  -0.00001   0.00000  -0.00019  -0.00019  -1.01063
   D39       -3.02455   0.00002   0.00000   0.00020   0.00020  -3.02434
   D40        1.24176   0.00002   0.00000   0.00013   0.00013   1.24190
   D41       -0.92048  -0.00001   0.00000  -0.00023  -0.00023  -0.92071
   D42       -2.93458   0.00001   0.00000   0.00016   0.00016  -2.93442
   D43        2.95630   0.00002   0.00000   0.00029   0.00029   2.95660
   D44        0.79406  -0.00002   0.00000  -0.00007  -0.00007   0.79399
   D45       -1.22004   0.00001   0.00000   0.00032   0.00032  -1.21972
   D46       -0.57377   0.00001   0.00000   0.00008   0.00008  -0.57369
   D47       -2.73601  -0.00002   0.00000  -0.00029  -0.00029  -2.73630
   D48        1.53307   0.00000   0.00000   0.00010   0.00010   1.53318
   D49       -1.07101  -0.00002   0.00000  -0.00011  -0.00011  -1.07112
   D50        0.87156   0.00000   0.00000   0.00000   0.00000   0.87156
   D51       -2.71256   0.00002   0.00000   0.00028   0.00028  -2.71228
   D52        0.59998  -0.00001   0.00000  -0.00007  -0.00007   0.59991
   D53        0.02252   0.00000   0.00000  -0.00002  -0.00002   0.02250
   D54       -2.94813  -0.00002   0.00000  -0.00037  -0.00037  -2.94850
   D55       -1.45800  -0.00001   0.00000  -0.00009  -0.00009  -1.45809
   D56       -0.89611   0.00000   0.00000  -0.00008  -0.00008  -0.89619
   D57       -1.83508  -0.00001   0.00000   0.00006   0.00006  -1.83502
   D58        0.73940   0.00001   0.00000   0.00014   0.00014   0.73953
   D59        1.30128   0.00002   0.00000   0.00015   0.00015   1.30143
   D60        0.36232   0.00000   0.00000   0.00029   0.00029   0.36260
   D61        2.76446   0.00000   0.00000  -0.00011  -0.00011   2.76435
   D62       -2.95685   0.00001   0.00000  -0.00009  -0.00009  -2.95694
   D63        2.38738  -0.00001   0.00000   0.00004   0.00004   2.38742
   D64        0.07022   0.00000   0.00000   0.00015   0.00015   0.07036
   D65       -0.93851   0.00001   0.00000   0.00013   0.00013  -0.93838
   D66       -0.32426   0.00001   0.00000   0.00007   0.00007  -0.32418
   D67       -3.01510  -0.00001   0.00000   0.00001   0.00001  -3.01509
   D68       -2.40085  -0.00001   0.00000  -0.00004  -0.00004  -2.40089
   D69       -0.06893   0.00000   0.00000  -0.00011  -0.00011  -0.06905
   D70        0.93864  -0.00001   0.00000  -0.00008  -0.00008   0.93856
   D71        0.32509   0.00000   0.00000  -0.00003  -0.00003   0.32505
   D72        3.01453   0.00001   0.00000  -0.00002  -0.00002   3.01451
   D73        2.40098   0.00001   0.00000   0.00003   0.00003   2.40100
   D74        0.52589  -0.00002   0.00000  -0.00004  -0.00004   0.52585
   D75       -0.00053   0.00000   0.00000   0.00002   0.00002  -0.00051
   D76        1.79222  -0.00002   0.00000  -0.00005  -0.00005   1.79218
   D77       -0.00687  -0.00001   0.00000  -0.00003  -0.00003  -0.00690
   D78        0.47187  -0.00002   0.00000   0.00000   0.00000   0.47187
   D79       -1.85271  -0.00001   0.00000  -0.00014  -0.00014  -1.85285
   D80       -1.79389   0.00002   0.00000   0.00036   0.00036  -1.79353
   D81       -0.00114   0.00000   0.00000   0.00029   0.00029  -0.00085
   D82       -1.80023   0.00002   0.00000   0.00031   0.00031  -1.79992
   D83       -1.32149   0.00000   0.00000   0.00034   0.00034  -1.32115
   D84        2.63712   0.00001   0.00000   0.00020   0.00020   2.63732
   D85        0.00527   0.00001   0.00000   0.00009   0.00009   0.00536
   D86        1.79802  -0.00001   0.00000   0.00003   0.00003   1.79805
   D87       -0.00107   0.00000   0.00000   0.00005   0.00005  -0.00103
   D88        0.47766  -0.00002   0.00000   0.00008   0.00008   0.47774
   D89       -1.84691   0.00000   0.00000  -0.00007  -0.00007  -1.84698
   D90       -0.47268   0.00002   0.00000   0.00005   0.00005  -0.47263
   D91        1.32007   0.00001   0.00000  -0.00001  -0.00001   1.32005
   D92       -0.47902   0.00002   0.00000   0.00001   0.00001  -0.47902
   D93       -0.00029   0.00000   0.00000   0.00004   0.00004  -0.00025
   D94       -2.32486   0.00001   0.00000  -0.00011  -0.00011  -2.32497
   D95        1.85193   0.00001   0.00000   0.00012   0.00012   1.85205
   D96       -2.63851  -0.00001   0.00000   0.00006   0.00006  -2.63845
   D97        1.84559   0.00000   0.00000   0.00008   0.00008   1.84566
   D98        2.32433  -0.00001   0.00000   0.00011   0.00011   2.32444
   D99       -0.00025   0.00000   0.00000  -0.00004  -0.00004  -0.00029
   D100       0.00054   0.00000   0.00000  -0.00007  -0.00007   0.00047
   D101      -2.16834   0.00002   0.00000   0.00007   0.00007  -2.16827
   D102      -2.67997   0.00000   0.00000   0.00004   0.00004  -2.67992
   D103       1.43434   0.00002   0.00000   0.00018   0.00018   1.43452
   D104      -1.96487  -0.00001   0.00000  -0.00012  -0.00012  -1.96499
   D105       2.14944   0.00001   0.00000   0.00002   0.00002   2.14946
   D106       0.38789   0.00000   0.00000  -0.00002  -0.00002   0.38787
   D107       1.93988  -0.00001   0.00000  -0.00003  -0.00003   1.93986
   D108      -1.20385   0.00000   0.00000  -0.00051  -0.00051  -1.20436
   D109       2.05063   0.00001   0.00000  -0.00012  -0.00012   2.05051
   D110      -2.68056   0.00000   0.00000  -0.00013  -0.00013  -2.68069
   D111       0.45889   0.00000   0.00000  -0.00061  -0.00061   0.45828
   D112      -1.56126   0.00001   0.00000   0.00002   0.00002  -1.56124
   D113      -0.00926   0.00000   0.00000   0.00001   0.00001  -0.00925
   D114       3.13019   0.00000   0.00000  -0.00047  -0.00047   3.12972
   D115       0.79530  -0.00001   0.00000  -0.00010  -0.00010   0.79520
   D116       2.34730  -0.00001   0.00000  -0.00011  -0.00011   2.34718
   D117      -0.79644  -0.00001   0.00000  -0.00059  -0.00059  -0.79703
   D118       0.27405   0.00000   0.00000   0.00002   0.00002   0.27407
   D119       1.82604   0.00000   0.00000   0.00001   0.00001   1.82605
   D120      -1.31769   0.00000   0.00000  -0.00047  -0.00047  -1.31816
   D121      -0.52570   0.00002   0.00000   0.00001   0.00001  -0.52568
   D122       2.16922  -0.00002   0.00000  -0.00010  -0.00010   2.16912
   D123       0.00054   0.00000   0.00000  -0.00007  -0.00007   0.00047
   D124      -1.43455  -0.00002   0.00000  -0.00009  -0.00009  -1.43464
   D125       2.67996   0.00001   0.00000  -0.00006  -0.00006   2.67989
   D126      -2.14847  -0.00001   0.00000   0.00000   0.00000  -2.14847
   D127       1.96603   0.00001   0.00000   0.00003   0.00003   1.96607
   D128      -0.38861   0.00000   0.00000   0.00000   0.00000  -0.38861
   D129      -1.93891   0.00000   0.00000  -0.00004  -0.00004  -1.93894
   D130       1.20493   0.00000   0.00000   0.00043   0.00043   1.20536
   D131       1.55998   0.00000   0.00000   0.00009   0.00009   1.56007
   D132       0.00968   0.00000   0.00000   0.00005   0.00005   0.00974
   D133      -3.12966   0.00000   0.00000   0.00051   0.00051  -3.12915
   D134      -2.05110  -0.00001   0.00000  -0.00009  -0.00009  -2.05120
   D135       2.68179   0.00000   0.00000  -0.00013  -0.00013   2.68166
   D136      -0.45756   0.00000   0.00000   0.00033   0.00033  -0.45723
   D137      -0.79578   0.00001   0.00000   0.00002   0.00002  -0.79576
   D138      -2.34608   0.00001   0.00000  -0.00002  -0.00002  -2.34609
   D139       0.79776   0.00001   0.00000   0.00044   0.00044   0.79821
   D140      -0.27536   0.00000   0.00000  -0.00002  -0.00002  -0.27538
   D141      -1.82566   0.00000   0.00000  -0.00005  -0.00005  -1.82571
   D142       1.31818   0.00000   0.00000   0.00041   0.00041   1.31859
   D143      -0.00006   0.00000   0.00000  -0.00008  -0.00008  -0.00014
   D144       0.87221   0.00000   0.00000  -0.00003  -0.00003   0.87218
   D145       1.21277   0.00001   0.00000   0.00001   0.00001   1.21278
   D146       2.97121   0.00003   0.00000   0.00035   0.00035   2.97156
   D147      -0.87256   0.00000   0.00000  -0.00001  -0.00001  -0.87257
   D148      -0.00029   0.00000   0.00000   0.00004   0.00004  -0.00025
   D149       0.34027   0.00000   0.00000   0.00008   0.00008   0.34035
   D150       2.09871   0.00002   0.00000   0.00042   0.00042   2.09913
   D151      -1.21331  -0.00001   0.00000  -0.00008  -0.00008  -1.21339
   D152      -0.34104   0.00000   0.00000  -0.00003  -0.00003  -0.34107
   D153      -0.00048   0.00000   0.00000   0.00001   0.00001  -0.00047
   D154       1.75796   0.00002   0.00000   0.00035   0.00035   1.75831
   D155      -2.97127  -0.00003   0.00000  -0.00047  -0.00047  -2.97174
   D156      -2.09900  -0.00002   0.00000  -0.00042  -0.00042  -2.09942
   D157      -1.75845  -0.00002   0.00000  -0.00038  -0.00038  -1.75882
   D158       0.00000   0.00000   0.00000  -0.00004  -0.00004  -0.00004
   D159       1.08268  -0.00001   0.00000  -0.00010  -0.00010   1.08258
   D160      -0.01547   0.00000   0.00000  -0.00005  -0.00005  -0.01552
   D161      -2.06069  -0.00001   0.00000  -0.00046  -0.00046  -2.06115
   D162       3.12434   0.00000   0.00000  -0.00041  -0.00041   3.12393
   D163      -1.08374   0.00001   0.00000   0.00012   0.00012  -1.08363
   D164       0.01532   0.00000   0.00000   0.00003   0.00003   0.01534
   D165       2.05954   0.00001   0.00000   0.00049   0.00049   2.06003
   D166      -3.12458   0.00000   0.00000   0.00040   0.00040  -3.12418
         Item               Value     Threshold  Converged?
 Maximum Force            0.000108     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.000719     0.001800     YES
 RMS     Displacement     0.000134     0.001200     YES
 Predicted change in Energy=-3.128676D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4898         -DE/DX =    0.0                 !
 ! R2    R(1,4)                  1.5223         -DE/DX =   -0.0001              !
 ! R3    R(1,5)                  1.124          -DE/DX =    0.0                 !
 ! R4    R(1,6)                  1.1261         -DE/DX =    0.0                 !
 ! R5    R(2,9)                  2.1702         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 2.424          -DE/DX =    0.0                 !
 ! R7    R(2,14)                 1.1023         -DE/DX =    0.0                 !
 ! R8    R(2,17)                 1.3945         -DE/DX =   -0.0001              !
 ! R9    R(3,4)                  1.4898         -DE/DX =    0.0                 !
 ! R10   R(3,11)                 2.1708         -DE/DX =    0.0                 !
 ! R11   R(3,12)                 2.4243         -DE/DX =    0.0                 !
 ! R12   R(3,13)                 1.1023         -DE/DX =    0.0                 !
 ! R13   R(3,15)                 1.3945         -DE/DX =   -0.0001              !
 ! R14   R(4,7)                  1.124          -DE/DX =    0.0                 !
 ! R15   R(4,8)                  1.1261         -DE/DX =    0.0                 !
 ! R16   R(5,20)                 2.4159         -DE/DX =    0.0                 !
 ! R17   R(5,21)                 2.7586         -DE/DX =    0.0                 !
 ! R18   R(5,23)                 2.6908         -DE/DX =    0.0                 !
 ! R19   R(7,19)                 2.4156         -DE/DX =    0.0                 !
 ! R20   R(7,21)                 2.7565         -DE/DX =    0.0                 !
 ! R21   R(7,22)                 2.6922         -DE/DX =    0.0                 !
 ! R22   R(9,10)                 1.0926         -DE/DX =    0.0                 !
 ! R23   R(9,11)                 1.4101         -DE/DX =    0.0                 !
 ! R24   R(9,14)                 2.5594         -DE/DX =    0.0                 !
 ! R25   R(9,17)                 2.6349         -DE/DX =    0.0                 !
 ! R26   R(9,20)                 1.4882         -DE/DX =    0.0                 !
 ! R27   R(10,17)                2.6447         -DE/DX =    0.0                 !
 ! R28   R(11,12)                1.0926         -DE/DX =    0.0                 !
 ! R29   R(11,13)                2.5599         -DE/DX =    0.0                 !
 ! R30   R(11,15)                2.6351         -DE/DX =    0.0                 !
 ! R31   R(11,19)                1.4882         -DE/DX =    0.0                 !
 ! R32   R(12,15)                2.6442         -DE/DX =    0.0                 !
 ! R33   R(15,16)                1.0995         -DE/DX =    0.0                 !
 ! R34   R(15,17)                1.3968         -DE/DX =   -0.0001              !
 ! R35   R(17,18)                1.0995         -DE/DX =    0.0                 !
 ! R36   R(19,21)                1.4096         -DE/DX =    0.0                 !
 ! R37   R(19,22)                1.2205         -DE/DX =    0.0001              !
 ! R38   R(20,21)                1.4095         -DE/DX =    0.0001              !
 ! R39   R(20,23)                1.2205         -DE/DX =    0.0001              !
 ! A1    A(2,1,4)              113.5108         -DE/DX =    0.0                 !
 ! A2    A(2,1,5)              110.2303         -DE/DX =    0.0                 !
 ! A3    A(2,1,6)              107.3284         -DE/DX =    0.0                 !
 ! A4    A(4,1,5)              109.9964         -DE/DX =    0.0                 !
 ! A5    A(4,1,6)              109.1587         -DE/DX =    0.0                 !
 ! A6    A(5,1,6)              106.3258         -DE/DX =    0.0                 !
 ! A7    A(1,2,9)               99.8418         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             126.2174         -DE/DX =    0.0                 !
 ! A9    A(1,2,14)             115.8786         -DE/DX =    0.0                 !
 ! A10   A(1,2,17)             119.6888         -DE/DX =    0.0                 !
 ! A11   A(10,2,14)             81.128          -DE/DX =    0.0                 !
 ! A12   A(14,2,17)            120.4677         -DE/DX =    0.0                 !
 ! A13   A(4,3,11)              99.832          -DE/DX =    0.0                 !
 ! A14   A(4,3,12)             126.2074         -DE/DX =    0.0                 !
 ! A15   A(4,3,13)             115.8758         -DE/DX =    0.0                 !
 ! A16   A(4,3,15)             119.6981         -DE/DX =    0.0                 !
 ! A17   A(12,3,13)             81.1527         -DE/DX =    0.0                 !
 ! A18   A(13,3,15)            120.4712         -DE/DX =    0.0                 !
 ! A19   A(1,4,3)              113.5132         -DE/DX =    0.0                 !
 ! A20   A(1,4,7)              109.9943         -DE/DX =    0.0                 !
 ! A21   A(1,4,8)              109.1584         -DE/DX =    0.0                 !
 ! A22   A(3,4,7)              110.2141         -DE/DX =    0.0                 !
 ! A23   A(3,4,8)              107.3354         -DE/DX =    0.0                 !
 ! A24   A(7,4,8)              106.336          -DE/DX =    0.0                 !
 ! A25   A(1,5,20)             106.8277         -DE/DX =    0.0                 !
 ! A26   A(1,5,21)             112.0408         -DE/DX =    0.0                 !
 ! A27   A(1,5,23)             125.8014         -DE/DX =    0.0                 !
 ! A28   A(21,5,23)             48.3819         -DE/DX =    0.0                 !
 ! A29   A(4,7,19)             106.8832         -DE/DX =    0.0                 !
 ! A30   A(4,7,21)             112.1249         -DE/DX =    0.0                 !
 ! A31   A(4,7,22)             125.821          -DE/DX =    0.0                 !
 ! A32   A(21,7,22)             48.3892         -DE/DX =    0.0                 !
 ! A33   A(2,9,11)             107.4512         -DE/DX =    0.0                 !
 ! A34   A(2,9,20)              99.5562         -DE/DX =    0.0                 !
 ! A35   A(10,9,11)            125.9935         -DE/DX =    0.0                 !
 ! A36   A(10,9,14)             74.6809         -DE/DX =    0.0                 !
 ! A37   A(10,9,20)            120.3896         -DE/DX =    0.0                 !
 ! A38   A(11,9,14)            132.7259         -DE/DX =    0.0                 !
 ! A39   A(11,9,17)             89.8556         -DE/DX =    0.0                 !
 ! A40   A(11,9,20)            106.9805         -DE/DX =    0.0                 !
 ! A41   A(14,9,17)             49.415          -DE/DX =    0.0                 !
 ! A42   A(14,9,20)             89.6114         -DE/DX =    0.0                 !
 ! A43   A(17,9,20)            130.944          -DE/DX =    0.0                 !
 ! A44   A(3,11,9)             107.423          -DE/DX =    0.0                 !
 ! A45   A(3,11,19)             99.5506         -DE/DX =    0.0                 !
 ! A46   A(9,11,12)            126.0013         -DE/DX =    0.0                 !
 ! A47   A(9,11,13)            132.6909         -DE/DX =    0.0                 !
 ! A48   A(9,11,15)             89.8554         -DE/DX =    0.0                 !
 ! A49   A(9,11,19)            106.985          -DE/DX =    0.0                 !
 ! A50   A(12,11,13)            74.6937         -DE/DX =    0.0                 !
 ! A51   A(12,11,19)           120.401          -DE/DX =    0.0                 !
 ! A52   A(13,11,15)            49.4075         -DE/DX =    0.0                 !
 ! A53   A(13,11,19)            89.59           -DE/DX =    0.0                 !
 ! A54   A(15,11,19)           130.941          -DE/DX =    0.0                 !
 ! A55   A(3,15,16)            120.7343         -DE/DX =    0.0                 !
 ! A56   A(3,15,17)            118.1108         -DE/DX =    0.0                 !
 ! A57   A(11,15,16)           115.6699         -DE/DX =    0.0                 !
 ! A58   A(11,15,17)            90.137          -DE/DX =    0.0                 !
 ! A59   A(12,15,16)            91.8033         -DE/DX =    0.0                 !
 ! A60   A(12,15,17)           104.1884         -DE/DX =    0.0                 !
 ! A61   A(16,15,17)           120.4179         -DE/DX =    0.0                 !
 ! A62   A(2,17,15)            118.1105         -DE/DX =    0.0                 !
 ! A63   A(2,17,18)            120.7344         -DE/DX =    0.0                 !
 ! A64   A(9,17,15)             90.152          -DE/DX =    0.0                 !
 ! A65   A(9,17,18)            115.675          -DE/DX =    0.0                 !
 ! A66   A(10,17,15)           104.2179         -DE/DX =    0.0                 !
 ! A67   A(10,17,18)            91.8102         -DE/DX =    0.0                 !
 ! A68   A(15,17,18)           120.4186         -DE/DX =    0.0                 !
 ! A69   A(7,19,11)             92.3661         -DE/DX =    0.0                 !
 ! A70   A(11,19,21)           109.0557         -DE/DX =    0.0                 !
 ! A71   A(11,19,22)           134.844          -DE/DX =    0.0                 !
 ! A72   A(21,19,22)           116.1002         -DE/DX =    0.0                 !
 ! A73   A(5,20,9)              92.3835         -DE/DX =    0.0                 !
 ! A74   A(9,20,21)            109.0574         -DE/DX =    0.0                 !
 ! A75   A(9,20,23)            134.8382         -DE/DX =    0.0                 !
 ! A76   A(21,20,23)           116.1043         -DE/DX =    0.0                 !
 ! A77   A(5,21,7)              49.0882         -DE/DX =    0.0                 !
 ! A78   A(5,21,19)            100.9012         -DE/DX =    0.0                 !
 ! A79   A(7,21,20)            100.8525         -DE/DX =    0.0                 !
 ! A80   A(19,21,20)           107.9136         -DE/DX =    0.0                 !
 ! D1    D(4,1,2,9)            -65.9606         -DE/DX =    0.0                 !
 ! D2    D(4,1,2,10)           -71.1456         -DE/DX =    0.0                 !
 ! D3    D(4,1,2,14)          -169.3556         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,17)            32.9303         -DE/DX =    0.0                 !
 ! D5    D(5,1,2,9)             57.9405         -DE/DX =    0.0                 !
 ! D6    D(5,1,2,10)            52.7555         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,14)           -45.4545         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,17)           156.8314         -DE/DX =    0.0                 !
 ! D9    D(6,1,2,9)            173.3323         -DE/DX =    0.0                 !
 ! D10   D(6,1,2,10)           168.1474         -DE/DX =    0.0                 !
 ! D11   D(6,1,2,14)            69.9373         -DE/DX =    0.0                 !
 ! D12   D(6,1,2,17)           -87.7767         -DE/DX =    0.0                 !
 ! D13   D(2,1,4,3)             -0.0367         -DE/DX =    0.0                 !
 ! D14   D(2,1,4,7)            123.9703         -DE/DX =    0.0                 !
 ! D15   D(2,1,4,8)           -119.7168         -DE/DX =    0.0                 !
 ! D16   D(5,1,4,3)           -124.065          -DE/DX =    0.0                 !
 ! D17   D(5,1,4,7)             -0.0579         -DE/DX =    0.0                 !
 ! D18   D(5,1,4,8)            116.2549         -DE/DX =    0.0                 !
 ! D19   D(6,1,4,3)            119.6332         -DE/DX =    0.0                 !
 ! D20   D(6,1,4,7)           -116.3598         -DE/DX =    0.0                 !
 ! D21   D(6,1,4,8)             -0.047          -DE/DX =    0.0                 !
 ! D22   D(2,1,5,20)           -42.4119         -DE/DX =    0.0                 !
 ! D23   D(2,1,5,21)           -74.5698         -DE/DX =    0.0                 !
 ! D24   D(2,1,5,23)           -20.83           -DE/DX =    0.0                 !
 ! D25   D(4,1,5,20)            83.4994         -DE/DX =    0.0                 !
 ! D26   D(4,1,5,21)            51.3415         -DE/DX =    0.0                 !
 ! D27   D(4,1,5,23)           105.0813         -DE/DX =    0.0                 !
 ! D28   D(6,1,5,20)          -158.4337         -DE/DX =    0.0                 !
 ! D29   D(6,1,5,21)           169.4084         -DE/DX =    0.0                 !
 ! D30   D(6,1,5,23)          -136.8517         -DE/DX =    0.0                 !
 ! D31   D(1,2,9,11)            61.4138         -DE/DX =    0.0                 !
 ! D32   D(1,2,9,20)           -49.8934         -DE/DX =    0.0                 !
 ! D33   D(1,2,17,15)          -34.3901         -DE/DX =    0.0                 !
 ! D34   D(1,2,17,18)          155.4007         -DE/DX =    0.0                 !
 ! D35   D(14,2,17,15)         168.9297         -DE/DX =    0.0                 !
 ! D36   D(14,2,17,18)          -1.2794         -DE/DX =    0.0                 !
 ! D37   D(11,3,4,1)            65.9933         -DE/DX =    0.0                 !
 ! D38   D(11,3,4,7)           -57.8942         -DE/DX =    0.0                 !
 ! D39   D(11,3,4,8)          -173.2937         -DE/DX =    0.0                 !
 ! D40   D(12,3,4,1)            71.1477         -DE/DX =    0.0                 !
 ! D41   D(12,3,4,7)           -52.7398         -DE/DX =    0.0                 !
 ! D42   D(12,3,4,8)          -168.1393         -DE/DX =    0.0                 !
 ! D43   D(13,3,4,1)           169.3837         -DE/DX =    0.0                 !
 ! D44   D(13,3,4,7)            45.4961         -DE/DX =    0.0                 !
 ! D45   D(13,3,4,8)           -69.9034         -DE/DX =    0.0                 !
 ! D46   D(15,3,4,1)           -32.8744         -DE/DX =    0.0                 !
 ! D47   D(15,3,4,7)          -156.7619         -DE/DX =    0.0                 !
 ! D48   D(15,3,4,8)            87.8386         -DE/DX =    0.0                 !
 ! D49   D(4,3,11,9)           -61.3644         -DE/DX =    0.0                 !
 ! D50   D(4,3,11,19)           49.9369         -DE/DX =    0.0                 !
 ! D51   D(4,3,15,16)         -155.418          -DE/DX =    0.0                 !
 ! D52   D(4,3,15,17)           34.3763         -DE/DX =    0.0                 !
 ! D53   D(13,3,15,16)           1.2901         -DE/DX =    0.0                 !
 ! D54   D(13,3,15,17)        -168.9157         -DE/DX =    0.0                 !
 ! D55   D(1,4,7,19)           -83.537          -DE/DX =    0.0                 !
 ! D56   D(1,4,7,21)           -51.3435         -DE/DX =    0.0                 !
 ! D57   D(1,4,7,22)          -105.1421         -DE/DX =    0.0                 !
 ! D58   D(3,4,7,19)            42.3642         -DE/DX =    0.0                 !
 ! D59   D(3,4,7,21)            74.5577         -DE/DX =    0.0                 !
 ! D60   D(3,4,7,22)            20.7592         -DE/DX =    0.0                 !
 ! D61   D(8,4,7,19)           158.3917         -DE/DX =    0.0                 !
 ! D62   D(8,4,7,21)          -169.4148         -DE/DX =    0.0                 !
 ! D63   D(8,4,7,22)           136.7867         -DE/DX =    0.0                 !
 ! D64   D(1,5,20,9)             4.0232         -DE/DX =    0.0                 !
 ! D65   D(1,5,21,7)           -53.7725         -DE/DX =    0.0                 !
 ! D66   D(1,5,21,19)          -18.5785         -DE/DX =    0.0                 !
 ! D67   D(23,5,21,7)         -172.7526         -DE/DX =    0.0                 !
 ! D68   D(23,5,21,19)        -137.5586         -DE/DX =    0.0                 !
 ! D69   D(4,7,19,11)           -3.9496         -DE/DX =    0.0                 !
 ! D70   D(4,7,21,5)            53.78           -DE/DX =    0.0                 !
 ! D71   D(4,7,21,20)           18.6261         -DE/DX =    0.0                 !
 ! D72   D(22,7,21,5)          172.7197         -DE/DX =    0.0                 !
 ! D73   D(22,7,21,20)         137.5658         -DE/DX =    0.0                 !
 ! D74   D(17,9,10,2)           30.1314         -DE/DX =    0.0                 !
 ! D75   D(2,9,11,3)            -0.0302         -DE/DX =    0.0                 !
 ! D76   D(2,9,11,12)          102.6869         -DE/DX =    0.0                 !
 ! D77   D(2,9,11,13)           -0.3935         -DE/DX =    0.0                 !
 ! D78   D(2,9,11,15)           27.0361         -DE/DX =    0.0                 !
 ! D79   D(2,9,11,19)         -106.1522         -DE/DX =    0.0                 !
 ! D80   D(10,9,11,3)         -102.7822         -DE/DX =    0.0                 !
 ! D81   D(10,9,11,12)          -0.0651         -DE/DX =    0.0                 !
 ! D82   D(10,9,11,13)        -103.1455         -DE/DX =    0.0                 !
 ! D83   D(10,9,11,15)         -75.7159         -DE/DX =    0.0                 !
 ! D84   D(10,9,11,19)         151.0958         -DE/DX =    0.0                 !
 ! D85   D(14,9,11,3)            0.3018         -DE/DX =    0.0                 !
 ! D86   D(14,9,11,12)         103.0189         -DE/DX =    0.0                 !
 ! D87   D(14,9,11,13)          -0.0615         -DE/DX =    0.0                 !
 ! D88   D(14,9,11,15)          27.3682         -DE/DX =    0.0                 !
 ! D89   D(14,9,11,19)        -105.8202         -DE/DX =    0.0                 !
 ! D90   D(17,9,11,3)          -27.0828         -DE/DX =    0.0                 !
 ! D91   D(17,9,11,12)          75.6343         -DE/DX =    0.0                 !
 ! D92   D(17,9,11,13)         -27.4461         -DE/DX =    0.0                 !
 ! D93   D(17,9,11,15)          -0.0164         -DE/DX =    0.0                 !
 ! D94   D(17,9,11,19)        -133.2048         -DE/DX =    0.0                 !
 ! D95   D(20,9,11,3)          106.1076         -DE/DX =    0.0                 !
 ! D96   D(20,9,11,12)        -151.1752         -DE/DX =    0.0                 !
 ! D97   D(20,9,11,13)         105.7444         -DE/DX =    0.0                 !
 ! D98   D(20,9,11,15)         133.174          -DE/DX =    0.0                 !
 ! D99   D(20,9,11,19)          -0.0143         -DE/DX =    0.0                 !
 ! D100  D(11,9,17,15)           0.031          -DE/DX =    0.0                 !
 ! D101  D(11,9,17,18)        -124.2366         -DE/DX =    0.0                 !
 ! D102  D(14,9,17,15)        -153.5507         -DE/DX =    0.0                 !
 ! D103  D(14,9,17,18)          82.1817         -DE/DX =    0.0                 !
 ! D104  D(20,9,17,15)        -112.5787         -DE/DX =    0.0                 !
 ! D105  D(20,9,17,18)         123.1537         -DE/DX =    0.0                 !
 ! D106  D(2,9,20,5)            22.2243         -DE/DX =    0.0                 !
 ! D107  D(2,9,20,21)          111.147          -DE/DX =    0.0                 !
 ! D108  D(2,9,20,23)          -68.9757         -DE/DX =    0.0                 !
 ! D109  D(10,9,20,5)          117.4927         -DE/DX =    0.0                 !
 ! D110  D(10,9,20,21)        -153.5845         -DE/DX =    0.0                 !
 ! D111  D(10,9,20,23)          26.2927         -DE/DX =    0.0                 !
 ! D112  D(11,9,20,5)          -89.4534         -DE/DX =    0.0                 !
 ! D113  D(11,9,20,21)          -0.5306         -DE/DX =    0.0                 !
 ! D114  D(11,9,20,23)         179.3467         -DE/DX =    0.0                 !
 ! D115  D(14,9,20,5)           45.5675         -DE/DX =    0.0                 !
 ! D116  D(14,9,20,21)         134.4903         -DE/DX =    0.0                 !
 ! D117  D(14,9,20,23)         -45.6324         -DE/DX =    0.0                 !
 ! D118  D(17,9,20,5)           15.7017         -DE/DX =    0.0                 !
 ! D119  D(17,9,20,21)         104.6245         -DE/DX =    0.0                 !
 ! D120  D(17,9,20,23)         -75.4982         -DE/DX =    0.0                 !
 ! D121  D(15,11,12,3)         -30.1203         -DE/DX =    0.0                 !
 ! D122  D(9,11,15,16)         124.2873         -DE/DX =    0.0                 !
 ! D123  D(9,11,15,17)           0.031          -DE/DX =    0.0                 !
 ! D124  D(13,11,15,16)        -82.1934         -DE/DX =    0.0                 !
 ! D125  D(13,11,15,17)        153.5502         -DE/DX =    0.0                 !
 ! D126  D(19,11,15,16)       -123.0982         -DE/DX =    0.0                 !
 ! D127  D(19,11,15,17)        112.6455         -DE/DX =    0.0                 !
 ! D128  D(3,11,19,7)          -22.2659         -DE/DX =    0.0                 !
 ! D129  D(3,11,19,21)        -111.0913         -DE/DX =    0.0                 !
 ! D130  D(3,11,19,22)          69.0375         -DE/DX =    0.0                 !
 ! D131  D(9,11,19,7)           89.3802         -DE/DX =    0.0                 !
 ! D132  D(9,11,19,21)           0.5547         -DE/DX =    0.0                 !
 ! D133  D(9,11,19,22)        -179.3165         -DE/DX =    0.0                 !
 ! D134  D(12,11,19,7)        -117.5196         -DE/DX =    0.0                 !
 ! D135  D(12,11,19,21)        153.655          -DE/DX =    0.0                 !
 ! D136  D(12,11,19,22)        -26.2163         -DE/DX =    0.0                 !
 ! D137  D(13,11,19,7)         -45.5949         -DE/DX =    0.0                 !
 ! D138  D(13,11,19,21)       -134.4203         -DE/DX =    0.0                 !
 ! D139  D(13,11,19,22)         45.7084         -DE/DX =    0.0                 !
 ! D140  D(15,11,19,7)         -15.7772         -DE/DX =    0.0                 !
 ! D141  D(15,11,19,21)       -104.6027         -DE/DX =    0.0                 !
 ! D142  D(15,11,19,22)         75.5261         -DE/DX =    0.0                 !
 ! D143  D(3,15,17,2)           -0.0033         -DE/DX =    0.0                 !
 ! D144  D(3,15,17,9)           49.974          -DE/DX =    0.0                 !
 ! D145  D(3,15,17,10)          69.4863         -DE/DX =    0.0                 !
 ! D146  D(3,15,17,18)         170.238          -DE/DX =    0.0                 !
 ! D147  D(11,15,17,2)         -49.9939         -DE/DX =    0.0                 !
 ! D148  D(11,15,17,9)          -0.0166         -DE/DX =    0.0                 !
 ! D149  D(11,15,17,10)         19.4958         -DE/DX =    0.0                 !
 ! D150  D(11,15,17,18)        120.2474         -DE/DX =    0.0                 !
 ! D151  D(12,15,17,2)         -69.5174         -DE/DX =    0.0                 !
 ! D152  D(12,15,17,9)         -19.5401         -DE/DX =    0.0                 !
 ! D153  D(12,15,17,10)         -0.0277         -DE/DX =    0.0                 !
 ! D154  D(12,15,17,18)        100.724          -DE/DX =    0.0                 !
 ! D155  D(16,15,17,2)        -170.2413         -DE/DX =    0.0                 !
 ! D156  D(16,15,17,9)        -120.264          -DE/DX =    0.0                 !
 ! D157  D(16,15,17,10)       -100.7516         -DE/DX =    0.0                 !
 ! D158  D(16,15,17,18)          0.0001         -DE/DX =    0.0                 !
 ! D159  D(11,19,21,5)          62.0328         -DE/DX =    0.0                 !
 ! D160  D(11,19,21,20)         -0.8866         -DE/DX =    0.0                 !
 ! D161  D(22,19,21,5)        -118.0689         -DE/DX =    0.0                 !
 ! D162  D(22,19,21,20)        179.0118         -DE/DX =    0.0                 !
 ! D163  D(9,20,21,7)          -62.0939         -DE/DX =    0.0                 !
 ! D164  D(9,20,21,19)           0.8776         -DE/DX =    0.0                 !
 ! D165  D(23,20,21,7)         118.003          -DE/DX =    0.0                 !
 ! D166  D(23,20,21,19)       -179.0255         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.966289    0.761935    1.438721
      2          6           0       -1.370804    1.355053    0.133354
      3          6           0       -1.369210   -1.355762    0.135184
      4          6           0       -0.965013   -0.760280    1.439678
      5          1           0        0.044403    1.147221    1.744301
      6          1           0       -1.693840    1.131477    2.214770
      7          1           0        0.046437   -1.143731    1.744740
      8          1           0       -1.691341   -1.129887    2.216806
      9          6           0        0.291701    0.704657   -1.100512
     10          1           0       -0.065835    1.346498   -1.909334
     11          6           0        0.292280   -0.705547   -1.100111
     12          1           0       -0.065531   -1.348182   -1.908284
     13          1           0       -1.209487   -2.441668    0.031975
     14          1           0       -1.212166    2.440777    0.028485
     15          6           0       -2.305980   -0.699794   -0.662969
     16          1           0       -2.912720   -1.257312   -1.390975
     17          6           0       -2.306679    0.696956   -0.663981
     18          1           0       -2.913931    1.252811   -1.392830
     19          6           0        1.425402   -1.139507   -0.238430
     20          6           0        1.424227    1.140013   -0.238666
     21          8           0        2.077197    0.000700    0.273596
     22          8           0        1.886194   -2.218165    0.098859
     23          8           0        1.883592    2.219322    0.098564
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.489767   0.000000
     3  C    2.519165   2.710816   0.000000
     4  C    1.522216   2.519084   1.489859   0.000000
     5  H    1.123977   2.154335   3.294311   2.179513   0.000000
     6  H    1.126119   2.118167   3.258284   2.170415   1.800856
     7  H    2.179639   3.293791   2.153992   1.123889   2.290953
     8  H    2.170278   3.258596   2.118476   1.126095   2.901946
     9  C    2.834347   2.170107   2.920770   3.190288   2.889634
    10  H    3.515963   2.423961   3.630571   4.057452   3.660725
    11  C    3.191108   2.921191   2.170088   2.834486   3.403656
    12  H    4.057881   3.630358   2.423922   3.516184   4.424985
    13  H    3.507299   3.801498   1.102432   2.206459   4.169463
    14  H    2.206294   1.102253   3.801284   3.507039   2.489233
    15  C    2.889381   2.393968   1.394590   2.494590   3.838062
    16  H    3.984109   3.394927   2.172850   3.471772   4.935211
    17  C    2.494438   1.394523   2.393985   2.889461   3.395607
    18  H    3.471592   2.172771   3.394944   3.984210   4.313292
    19  C    3.485470   3.765610   2.827756   2.945156   3.326786
    20  C    2.944679   2.827868   3.764565   3.483737   2.415807
    21  O    3.346610   3.707108   3.706328   3.345725   2.758574
    22  O    4.337383   4.834989   3.367895   3.471686   4.174386
    23  O    3.470132   3.367383   4.833558   4.334878   2.690811
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.902768   0.000000
     8  H    2.261366   1.800808   0.000000
     9  C    3.887885   3.401787   4.278155   0.000000
    10  H    4.439016   4.423358   5.079349   1.092696   0.000000
    11  C    4.278758   2.888879   3.888028   1.410204   2.234721
    12  H    5.079338   3.660453   4.439288   2.234783   2.694680
    13  H    4.215039   2.489085   2.593538   3.665441   4.407587
    14  H    2.593477   4.168730   4.215211   2.559368   2.503330
    15  C    3.465494   3.395292   2.975881   2.985277   3.280090
    16  H    4.493704   4.313028   3.811048   3.768555   3.892721
    17  C    2.975161   3.837605   3.466256   2.634805   2.644653
    18  H    3.810266   4.934728   4.494603   3.265273   2.896067
    19  C    4.572223   2.415476   3.967665   2.330108   3.346032
    20  C    3.967589   3.323807   4.570400   1.488263   2.248122
    21  O    4.389480   2.756442   4.388185   2.360449   3.341996
    22  O    5.339834   2.692218   4.297535   3.538896   4.533220
    23  O    4.296482   4.170751   5.337068   2.503220   2.931508
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.092771   0.000000
    13  H    2.559500   2.503788   0.000000
    14  H    3.665576   4.407046   4.882447   0.000000
    15  C    2.634783   2.644018   2.172411   3.396723   0.000000
    16  H    3.265129   2.895229   2.515649   4.310756   1.099523
    17  C    2.985265   3.279272   3.396932   2.172183   1.396751
    18  H    3.768374   3.891560   4.310961   2.515434   2.171398
    19  C    1.488214   2.248296   2.951504   4.454934   3.781110
    20  C    2.330126   3.346358   4.454002   2.951935   4.180834
    21  O    2.360463   3.342359   4.101930   4.102921   4.536528
    22  O    2.503219   2.931676   3.104459   5.595582   4.523291
    23  O    3.538920   4.533608   5.594318   3.104460   5.162721
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.171398   0.000000
    18  H    2.510124   1.099524   0.000000
    19  C    4.490160   4.181162   5.087793   0.000000
    20  C    5.087641   3.781118   4.490483   2.279521   0.000000
    21  O    5.408573   4.536759   5.408892   1.409638   1.409545
    22  O    5.115899   5.163336   6.108521   1.220491   3.406567
    23  O    6.108217   4.522990   5.116115   3.406646   1.220511
                   21         22         23
    21  O    0.000000
    22  O    2.233916   0.000000
    23  O    2.233920   4.437488   0.000000
 Stoichiometry    C10H10O3
 Framework group  C1[X(C10H10O3)]
 Deg. of freedom    63
 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       -0.966407    0.761790    1.438706
      2          6           0       -1.371016    1.354843    0.133339
      3          6           0       -1.368990   -1.355971    0.135169
      4          6           0       -0.964888   -0.760425    1.439663
      5          1           0        0.044224    1.147237    1.744286
      6          1           0       -1.694017    1.131216    2.214755
      7          1           0        0.046622   -1.143715    1.744725
      8          1           0       -1.691158   -1.130147    2.216791
      9          6           0        0.291593    0.704712   -1.100527
     10          1           0       -0.066046    1.346496   -1.909349
     11          6           0        0.292396   -0.705492   -1.100127
     12          1           0       -0.065312   -1.348184   -1.908299
     13          1           0       -1.209094   -2.441852    0.031960
     14          1           0       -1.212551    2.440593    0.028470
     15          6           0       -2.305865   -0.700153   -0.662984
     16          1           0       -2.912516   -1.257767   -1.390990
     17          6           0       -2.306786    0.696597   -0.663996
     18          1           0       -2.914127    1.252356   -1.392845
     19          6           0        1.425587   -1.139272   -0.238445
     20          6           0        1.424049    1.140249   -0.238681
     21          8           0        2.077200    0.001040    0.273581
     22          8           0        1.886551   -2.217857    0.098844
     23          8           0        1.883242    2.219630    0.098549
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.2199380      0.8811667      0.6756564

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

            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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.55558  -1.45660  -1.44460  -1.36913  -1.23234
 Alpha  occ. eigenvalues --   -1.19011  -1.18102  -0.97161  -0.89234  -0.86943
 Alpha  occ. eigenvalues --   -0.83228  -0.81025  -0.67967  -0.66424  -0.65439
 Alpha  occ. eigenvalues --   -0.64680  -0.63205  -0.59052  -0.58328  -0.57023
 Alpha  occ. eigenvalues --   -0.55534  -0.54826  -0.54276  -0.52979  -0.52322
 Alpha  occ. eigenvalues --   -0.48022  -0.46969  -0.45533  -0.45530  -0.44547
 Alpha  occ. eigenvalues --   -0.43244  -0.42543  -0.36665  -0.34279
 Alpha virt. eigenvalues --   -0.04042  -0.02011   0.03384   0.05261   0.06308
 Alpha virt. eigenvalues --    0.06703   0.09315   0.10607   0.11564   0.11887
 Alpha virt. eigenvalues --    0.12350   0.12753   0.13244   0.13831   0.14308
 Alpha virt. eigenvalues --    0.14672   0.14738   0.15449   0.15534   0.15767
 Alpha virt. eigenvalues --    0.15897   0.16386   0.17565   0.18169   0.19088
 Alpha virt. eigenvalues --    0.19533   0.22628   0.22980
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  C    4.151565   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   4.080586   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   4.080675   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   4.151538   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.892473   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.897020
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              7          8          9         10         11         12
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  H    0.892526   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.897000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   4.205297   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.829403   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   4.205298   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.829374
    13  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.861858   0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.861874   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   4.148923   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.859933   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   4.148937   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.859934
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             19         20         21         22         23
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    3.677314   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   3.677342   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   6.264500   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   6.263285   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   6.263344
 Mulliken atomic charges:
              1
     1  C   -0.151565
     2  C   -0.080586
     3  C   -0.080675
     4  C   -0.151538
     5  H    0.107527
     6  H    0.102980
     7  H    0.107474
     8  H    0.103000
     9  C   -0.205297
    10  H    0.170597
    11  C   -0.205298
    12  H    0.170626
    13  H    0.138142
    14  H    0.138126
    15  C   -0.148923
    16  H    0.140067
    17  C   -0.148937
    18  H    0.140066
    19  C    0.322686
    20  C    0.322658
    21  O   -0.264500
    22  O   -0.263285
    23  O   -0.263344
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  C    0.058943
     2  C    0.057539
     3  C    0.057467
     4  C    0.058936
     9  C   -0.034700
    11  C   -0.034672
    15  C   -0.008855
    17  C   -0.008871
    19  C    0.322686
    20  C    0.322658
    21  O   -0.264500
    22  O   -0.263285
    23  O   -0.263344
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -5.2687    Y=             -0.0036    Z=             -1.7819  Tot=              5.5619
 N-N= 4.705804417840D+02 E-N=-8.433128435364D+02  KE=-4.715062905942D+01
 1\1\GINC-CX1-29-9-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\13-Mar-2013\0\\#
  opt=(ts,modredundant) freq ram1 geom=connectivity\\EXO 1\\0,1\C,-0.96
 6288995,0.7619349323,1.4387206919\C,-1.3708040056,1.3550528235,0.13335
 35683\C,-1.3692098495,-1.3557618173,0.1351843695\C,-0.9650127499,-0.76
 02802682,1.4396784643\H,0.0444034684,1.1472211303,1.7443010097\H,-1.69
 38403941,1.1314766571,2.2147700676\H,0.0464365795,-1.1437313126,1.7447
 398051\H,-1.6913411643,-1.1298867631,2.2168064904\C,0.291701493,0.7046
 567365,-1.1005122784\H,-0.0658352091,1.3464979429,-1.9093337259\C,0.29
 22796791,-0.7055473936,-1.1001114927\H,-0.065530655,-1.3481816645,-1.9
 082836948\H,-1.2094867338,-2.441668062,0.0319754441\H,-1.2121655623,2.
 4407773042,0.0284848093\C,-2.3059803226,-0.6997942925,-0.6629688253\H,
 -2.9127198214,-1.2573120596,-1.3909747449\C,-2.3066787341,0.6969558191
 ,-0.6639808068\H,-2.9139313638,1.2528112972,-1.3928304397\C,1.42540151
 32,-1.139507073,-0.2384299191\C,1.424226951,1.1400133433,-0.2386660813
 \O,2.0771965229,0.0007003195,0.2735961816\O,1.8861942241,-2.2181654212
 ,0.0988591063\O,1.8835921293,2.2193218216,0.0985640008\\Version=EM64L-
 G09RevC.01\State=1-A\HF=-0.0504191\RMSD=4.143e-09\RMSF=6.219e-05\Dipol
 e=-2.0728759,-0.0011043,-0.7010408\PG=C01 [X(C10H10O3)]\\@


 THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES 
 OF THE UNIVERSE WERE ACCIDENT AND ERROR.

                          -- FRANK HERBERT IN DUNE
 Job cpu time:  0 days  0 hours  0 minutes  8.4 seconds.
 File lengths (MBytes):  RWF=      9 Int=      0 D2E=      0 Chk=      5 Scr=      1
 Normal termination of Gaussian 09 at Wed Mar 13 15:21:05 2013.
 Link1:  Proceeding to internal job step number  2.
 -------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq
 -------------------------------------------------------------
 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3;
 4/5=101,35=1/1;
 5/5=2,35=1,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/5=1,10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  chk.chk
 -----
 EXO 1
 -----
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 C,0,-0.966288995,0.7619349323,1.4387206919
 C,0,-1.3708040056,1.3550528235,0.1333535683
 C,0,-1.3692098495,-1.3557618173,0.1351843695
 C,0,-0.9650127499,-0.7602802682,1.4396784643
 H,0,0.0444034684,1.1472211303,1.7443010097
 H,0,-1.6938403941,1.1314766571,2.2147700676
 H,0,0.0464365795,-1.1437313126,1.7447398051
 H,0,-1.6913411643,-1.1298867631,2.2168064904
 C,0,0.291701493,0.7046567365,-1.1005122784
 H,0,-0.0658352091,1.3464979429,-1.9093337259
 C,0,0.2922796791,-0.7055473936,-1.1001114927
 H,0,-0.065530655,-1.3481816645,-1.9082836948
 H,0,-1.2094867338,-2.441668062,0.0319754441
 H,0,-1.2121655623,2.4407773042,0.0284848093
 C,0,-2.3059803226,-0.6997942925,-0.6629688253
 H,0,-2.9127198214,-1.2573120596,-1.3909747449
 C,0,-2.3066787341,0.6969558191,-0.6639808068
 H,0,-2.9139313638,1.2528112972,-1.3928304397
 C,0,1.4254015132,-1.139507073,-0.2384299191
 C,0,1.424226951,1.1400133433,-0.2386660813
 O,0,2.0771965229,0.0007003195,0.2735961816
 O,0,1.8861942241,-2.2181654212,0.0988591063
 O,0,1.8835921293,2.2193218216,0.0985640008
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.4898         calculate D2E/DX2 analytically  !
 ! R2    R(1,4)                  1.5222         calculate D2E/DX2 analytically  !
 ! R3    R(1,5)                  1.124          calculate D2E/DX2 analytically  !
 ! R4    R(1,6)                  1.1261         calculate D2E/DX2 analytically  !
 ! R5    R(2,9)                  2.1701         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 2.424          calculate D2E/DX2 analytically  !
 ! R7    R(2,14)                 1.1023         calculate D2E/DX2 analytically  !
 ! R8    R(2,17)                 1.3945         calculate D2E/DX2 analytically  !
 ! R9    R(3,4)                  1.4899         calculate D2E/DX2 analytically  !
 ! R10   R(3,11)                 2.1701         calculate D2E/DX2 analytically  !
 ! R11   R(3,12)                 2.4239         calculate D2E/DX2 analytically  !
 ! R12   R(3,13)                 1.1024         calculate D2E/DX2 analytically  !
 ! R13   R(3,15)                 1.3946         calculate D2E/DX2 analytically  !
 ! R14   R(4,7)                  1.1239         calculate D2E/DX2 analytically  !
 ! R15   R(4,8)                  1.1261         calculate D2E/DX2 analytically  !
 ! R16   R(5,20)                 2.4158         calculate D2E/DX2 analytically  !
 ! R17   R(5,21)                 2.7586         calculate D2E/DX2 analytically  !
 ! R18   R(5,23)                 2.6908         calculate D2E/DX2 analytically  !
 ! R19   R(7,19)                 2.4155         calculate D2E/DX2 analytically  !
 ! R20   R(7,21)                 2.7564         calculate D2E/DX2 analytically  !
 ! R21   R(7,22)                 2.6922         calculate D2E/DX2 analytically  !
 ! R22   R(9,10)                 1.0927         calculate D2E/DX2 analytically  !
 ! R23   R(9,11)                 1.4102         calculate D2E/DX2 analytically  !
 ! R24   R(9,14)                 2.5594         calculate D2E/DX2 analytically  !
 ! R25   R(9,17)                 2.6348         calculate D2E/DX2 analytically  !
 ! R26   R(9,20)                 1.4883         calculate D2E/DX2 analytically  !
 ! R27   R(10,17)                2.6447         calculate D2E/DX2 analytically  !
 ! R28   R(11,12)                1.0928         calculate D2E/DX2 analytically  !
 ! R29   R(11,13)                2.5595         calculate D2E/DX2 analytically  !
 ! R30   R(11,15)                2.6348         calculate D2E/DX2 analytically  !
 ! R31   R(11,19)                1.4882         calculate D2E/DX2 analytically  !
 ! R32   R(12,15)                2.644          calculate D2E/DX2 analytically  !
 ! R33   R(15,16)                1.0995         calculate D2E/DX2 analytically  !
 ! R34   R(15,17)                1.3968         calculate D2E/DX2 analytically  !
 ! R35   R(17,18)                1.0995         calculate D2E/DX2 analytically  !
 ! R36   R(19,21)                1.4096         calculate D2E/DX2 analytically  !
 ! R37   R(19,22)                1.2205         calculate D2E/DX2 analytically  !
 ! R38   R(20,21)                1.4095         calculate D2E/DX2 analytically  !
 ! R39   R(20,23)                1.2205         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,4)              113.5099         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,5)              110.2374         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,6)              107.3232         calculate D2E/DX2 analytically  !
 ! A4    A(4,1,5)              109.9904         calculate D2E/DX2 analytically  !
 ! A5    A(4,1,6)              109.1634         calculate D2E/DX2 analytically  !
 ! A6    A(5,1,6)              106.3263         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,9)               99.8377         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             126.2147         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,14)             115.8772         calculate D2E/DX2 analytically  !
 ! A10   A(1,2,17)             119.6917         calculate D2E/DX2 analytically  !
 ! A11   A(10,2,14)             81.1307         calculate D2E/DX2 analytically  !
 ! A12   A(14,2,17)            120.4661         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,11)              99.8426         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,12)             126.2271         calculate D2E/DX2 analytically  !
 ! A15   A(4,3,13)             115.8721         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,15)             119.6928         calculate D2E/DX2 analytically  !
 ! A17   A(12,3,13)             81.1546         calculate D2E/DX2 analytically  !
 ! A18   A(13,3,15)            120.4679         calculate D2E/DX2 analytically  !
 ! A19   A(1,4,3)              113.5101         calculate D2E/DX2 analytically  !
 ! A20   A(1,4,7)              110.0053         calculate D2E/DX2 analytically  !
 ! A21   A(1,4,8)              109.1543         calculate D2E/DX2 analytically  !
 ! A22   A(3,4,7)              110.2094         calculate D2E/DX2 analytically  !
 ! A23   A(3,4,8)              107.342          calculate D2E/DX2 analytically  !
 ! A24   A(7,4,8)              106.3299         calculate D2E/DX2 analytically  !
 ! A25   A(1,5,20)             106.8228         calculate D2E/DX2 analytically  !
 ! A26   A(1,5,21)             112.0374         calculate D2E/DX2 analytically  !
 ! A27   A(1,5,23)             125.7968         calculate D2E/DX2 analytically  !
 ! A28   A(21,5,23)             48.3824         calculate D2E/DX2 analytically  !
 ! A29   A(4,7,19)             106.8772         calculate D2E/DX2 analytically  !
 ! A30   A(4,7,21)             112.1174         calculate D2E/DX2 analytically  !
 ! A31   A(4,7,22)             125.8182         calculate D2E/DX2 analytically  !
 ! A32   A(21,7,22)             48.3911         calculate D2E/DX2 analytically  !
 ! A33   A(2,9,11)             107.4492         calculate D2E/DX2 analytically  !
 ! A34   A(2,9,20)              99.5579         calculate D2E/DX2 analytically  !
 ! A35   A(10,9,11)            125.9966         calculate D2E/DX2 analytically  !
 ! A36   A(10,9,14)             74.681          calculate D2E/DX2 analytically  !
 ! A37   A(10,9,20)            120.3856         calculate D2E/DX2 analytically  !
 ! A38   A(11,9,14)            132.723          calculate D2E/DX2 analytically  !
 ! A39   A(11,9,17)             89.853          calculate D2E/DX2 analytically  !
 ! A40   A(11,9,20)            106.9807         calculate D2E/DX2 analytically  !
 ! A41   A(14,9,17)             49.4153         calculate D2E/DX2 analytically  !
 ! A42   A(14,9,20)             89.6136         calculate D2E/DX2 analytically  !
 ! A43   A(17,9,20)            130.9471         calculate D2E/DX2 analytically  !
 ! A44   A(3,11,9)             107.426          calculate D2E/DX2 analytically  !
 ! A45   A(3,11,19)             99.5547         calculate D2E/DX2 analytically  !
 ! A46   A(9,11,12)            125.9963         calculate D2E/DX2 analytically  !
 ! A47   A(9,11,13)            132.7023         calculate D2E/DX2 analytically  !
 ! A48   A(9,11,15)             89.8544         calculate D2E/DX2 analytically  !
 ! A49   A(9,11,19)            106.9822         calculate D2E/DX2 analytically  !
 ! A50   A(12,11,13)            74.6983         calculate D2E/DX2 analytically  !
 ! A51   A(12,11,19)           120.4            calculate D2E/DX2 analytically  !
 ! A52   A(13,11,15)            49.4198         calculate D2E/DX2 analytically  !
 ! A53   A(13,11,19)            89.5905         calculate D2E/DX2 analytically  !
 ! A54   A(15,11,19)           130.9512         calculate D2E/DX2 analytically  !
 ! A55   A(3,15,16)            120.7376         calculate D2E/DX2 analytically  !
 ! A56   A(3,15,17)            118.1068         calculate D2E/DX2 analytically  !
 ! A57   A(11,15,16)           115.6716         calculate D2E/DX2 analytically  !
 ! A58   A(11,15,17)            90.1465         calculate D2E/DX2 analytically  !
 ! A59   A(12,15,16)            91.7994         calculate D2E/DX2 analytically  !
 ! A60   A(12,15,17)           104.2002         calculate D2E/DX2 analytically  !
 ! A61   A(16,15,17)           120.4176         calculate D2E/DX2 analytically  !
 ! A62   A(2,17,15)            118.11           calculate D2E/DX2 analytically  !
 ! A63   A(2,17,18)            120.7357         calculate D2E/DX2 analytically  !
 ! A64   A(9,17,15)             90.1461         calculate D2E/DX2 analytically  !
 ! A65   A(9,17,18)            115.6803         calculate D2E/DX2 analytically  !
 ! A66   A(10,17,15)           104.2128         calculate D2E/DX2 analytically  !
 ! A67   A(10,17,18)            91.8137         calculate D2E/DX2 analytically  !
 ! A68   A(15,17,18)           120.4176         calculate D2E/DX2 analytically  !
 ! A69   A(7,19,11)             92.3621         calculate D2E/DX2 analytically  !
 ! A70   A(11,19,21)           109.057          calculate D2E/DX2 analytically  !
 ! A71   A(11,19,22)           134.8445         calculate D2E/DX2 analytically  !
 ! A72   A(21,19,22)           116.0984         calculate D2E/DX2 analytically  !
 ! A73   A(5,20,9)              92.3826         calculate D2E/DX2 analytically  !
 ! A74   A(9,20,21)            109.0584         calculate D2E/DX2 analytically  !
 ! A75   A(9,20,23)            134.8374         calculate D2E/DX2 analytically  !
 ! A76   A(21,20,23)           116.1042         calculate D2E/DX2 analytically  !
 ! A77   A(5,21,7)              49.0894         calculate D2E/DX2 analytically  !
 ! A78   A(5,21,19)            100.9005         calculate D2E/DX2 analytically  !
 ! A79   A(7,21,20)            100.8513         calculate D2E/DX2 analytically  !
 ! A80   A(19,21,20)           107.9139         calculate D2E/DX2 analytically  !
 ! D1    D(4,1,2,9)            -65.9543         calculate D2E/DX2 analytically  !
 ! D2    D(4,1,2,10)           -71.1423         calculate D2E/DX2 analytically  !
 ! D3    D(4,1,2,14)          -169.3534         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,17)            32.9333         calculate D2E/DX2 analytically  !
 ! D5    D(5,1,2,9)             57.9437         calculate D2E/DX2 analytically  !
 ! D6    D(5,1,2,10)            52.7557         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,14)           -45.4554         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,17)           156.8313         calculate D2E/DX2 analytically  !
 ! D9    D(6,1,2,9)            173.337          calculate D2E/DX2 analytically  !
 ! D10   D(6,1,2,10)           168.149          calculate D2E/DX2 analytically  !
 ! D11   D(6,1,2,14)            69.9379         calculate D2E/DX2 analytically  !
 ! D12   D(6,1,2,17)           -87.7754         calculate D2E/DX2 analytically  !
 ! D13   D(2,1,4,3)             -0.0287         calculate D2E/DX2 analytically  !
 ! D14   D(2,1,4,7)            123.9784         calculate D2E/DX2 analytically  !
 ! D15   D(2,1,4,8)           -119.7123         calculate D2E/DX2 analytically  !
 ! D16   D(5,1,4,3)           -124.061          calculate D2E/DX2 analytically  !
 ! D17   D(5,1,4,7)             -0.0538         calculate D2E/DX2 analytically  !
 ! D18   D(5,1,4,8)            116.2555         calculate D2E/DX2 analytically  !
 ! D19   D(6,1,4,3)            119.6372         calculate D2E/DX2 analytically  !
 ! D20   D(6,1,4,7)           -116.3556         calculate D2E/DX2 analytically  !
 ! D21   D(6,1,4,8)             -0.0463         calculate D2E/DX2 analytically  !
 ! D22   D(2,1,5,20)           -42.4144         calculate D2E/DX2 analytically  !
 ! D23   D(2,1,5,21)           -74.5713         calculate D2E/DX2 analytically  !
 ! D24   D(2,1,5,23)           -20.8328         calculate D2E/DX2 analytically  !
 ! D25   D(4,1,5,20)            83.4964         calculate D2E/DX2 analytically  !
 ! D26   D(4,1,5,21)            51.3395         calculate D2E/DX2 analytically  !
 ! D27   D(4,1,5,23)           105.078          calculate D2E/DX2 analytically  !
 ! D28   D(6,1,5,20)          -158.4339         calculate D2E/DX2 analytically  !
 ! D29   D(6,1,5,21)           169.4092         calculate D2E/DX2 analytically  !
 ! D30   D(6,1,5,23)          -136.8523         calculate D2E/DX2 analytically  !
 ! D31   D(1,2,9,11)            61.4158         calculate D2E/DX2 analytically  !
 ! D32   D(1,2,9,20)           -49.8917         calculate D2E/DX2 analytically  !
 ! D33   D(1,2,17,15)          -34.3933         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,17,18)          155.3997         calculate D2E/DX2 analytically  !
 ! D35   D(14,2,17,15)         168.9272         calculate D2E/DX2 analytically  !
 ! D36   D(14,2,17,18)          -1.2799         calculate D2E/DX2 analytically  !
 ! D37   D(11,3,4,1)            65.9966         calculate D2E/DX2 analytically  !
 ! D38   D(11,3,4,7)           -57.8996         calculate D2E/DX2 analytically  !
 ! D39   D(11,3,4,8)          -173.293          calculate D2E/DX2 analytically  !
 ! D40   D(12,3,4,1)            71.1531         calculate D2E/DX2 analytically  !
 ! D41   D(12,3,4,7)           -52.7431         calculate D2E/DX2 analytically  !
 ! D42   D(12,3,4,8)          -168.1365         calculate D2E/DX2 analytically  !
 ! D43   D(13,3,4,1)           169.4005         calculate D2E/DX2 analytically  !
 ! D44   D(13,3,4,7)            45.5043         calculate D2E/DX2 analytically  !
 ! D45   D(13,3,4,8)           -69.8891         calculate D2E/DX2 analytically  !
 ! D46   D(15,3,4,1)           -32.8917         calculate D2E/DX2 analytically  !
 ! D47   D(15,3,4,7)          -156.7878         calculate D2E/DX2 analytically  !
 ! D48   D(15,3,4,8)            87.8188         calculate D2E/DX2 analytically  !
 ! D49   D(4,3,11,9)           -61.3637         calculate D2E/DX2 analytically  !
 ! D50   D(4,3,11,19)           49.9371         calculate D2E/DX2 analytically  !
 ! D51   D(4,3,15,16)         -155.4075         calculate D2E/DX2 analytically  !
 ! D52   D(4,3,15,17)           34.3941         calculate D2E/DX2 analytically  !
 ! D53   D(13,3,15,16)           1.2648         calculate D2E/DX2 analytically  !
 ! D54   D(13,3,15,17)        -168.9336         calculate D2E/DX2 analytically  !
 ! D55   D(1,4,7,19)           -83.5438         calculate D2E/DX2 analytically  !
 ! D56   D(1,4,7,21)           -51.3486         calculate D2E/DX2 analytically  !
 ! D57   D(1,4,7,22)          -105.1451         calculate D2E/DX2 analytically  !
 ! D58   D(3,4,7,19)            42.358          calculate D2E/DX2 analytically  !
 ! D59   D(3,4,7,21)            74.5533         calculate D2E/DX2 analytically  !
 ! D60   D(3,4,7,22)            20.7568         calculate D2E/DX2 analytically  !
 ! D61   D(8,4,7,19)           158.3875         calculate D2E/DX2 analytically  !
 ! D62   D(8,4,7,21)          -169.4173         calculate D2E/DX2 analytically  !
 ! D63   D(8,4,7,22)           136.7862         calculate D2E/DX2 analytically  !
 ! D64   D(1,5,20,9)             4.0228         calculate D2E/DX2 analytically  !
 ! D65   D(1,5,21,7)           -53.7749         calculate D2E/DX2 analytically  !
 ! D66   D(1,5,21,19)          -18.5831         calculate D2E/DX2 analytically  !
 ! D67   D(23,5,21,7)         -172.7516         calculate D2E/DX2 analytically  !
 ! D68   D(23,5,21,19)        -137.5597         calculate D2E/DX2 analytically  !
 ! D69   D(4,7,19,11)           -3.9562         calculate D2E/DX2 analytically  !
 ! D70   D(4,7,21,5)            53.7792         calculate D2E/DX2 analytically  !
 ! D71   D(4,7,21,20)           18.6247         calculate D2E/DX2 analytically  !
 ! D72   D(22,7,21,5)          172.721          calculate D2E/DX2 analytically  !
 ! D73   D(22,7,21,20)         137.5665         calculate D2E/DX2 analytically  !
 ! D74   D(17,9,10,2)           30.1331         calculate D2E/DX2 analytically  !
 ! D75   D(2,9,11,3)            -0.0315         calculate D2E/DX2 analytically  !
 ! D76   D(2,9,11,12)          102.6986         calculate D2E/DX2 analytically  !
 ! D77   D(2,9,11,13)           -0.395          calculate D2E/DX2 analytically  !
 ! D78   D(2,9,11,15)           27.04           calculate D2E/DX2 analytically  !
 ! D79   D(2,9,11,19)         -106.1582         calculate D2E/DX2 analytically  !
 ! D80   D(10,9,11,3)         -102.785          calculate D2E/DX2 analytically  !
 ! D81   D(10,9,11,12)          -0.0549         calculate D2E/DX2 analytically  !
 ! D82   D(10,9,11,13)        -103.1484         calculate D2E/DX2 analytically  !
 ! D83   D(10,9,11,15)         -75.7135         calculate D2E/DX2 analytically  !
 ! D84   D(10,9,11,19)         151.0884         calculate D2E/DX2 analytically  !
 ! D85   D(14,9,11,3)            0.2999         calculate D2E/DX2 analytically  !
 ! D86   D(14,9,11,12)         103.03           calculate D2E/DX2 analytically  !
 ! D87   D(14,9,11,13)          -0.0636         calculate D2E/DX2 analytically  !
 ! D88   D(14,9,11,15)          27.3714         calculate D2E/DX2 analytically  !
 ! D89   D(14,9,11,19)        -105.8268         calculate D2E/DX2 analytically  !
 ! D90   D(17,9,11,3)          -27.0852         calculate D2E/DX2 analytically  !
 ! D91   D(17,9,11,12)          75.6449         calculate D2E/DX2 analytically  !
 ! D92   D(17,9,11,13)         -27.4486         calculate D2E/DX2 analytically  !
 ! D93   D(17,9,11,15)          -0.0136         calculate D2E/DX2 analytically  !
 ! D94   D(17,9,11,19)        -133.2118         calculate D2E/DX2 analytically  !
 ! D95   D(20,9,11,3)          106.1076         calculate D2E/DX2 analytically  !
 ! D96   D(20,9,11,12)        -151.1623         calculate D2E/DX2 analytically  !
 ! D97   D(20,9,11,13)         105.7442         calculate D2E/DX2 analytically  !
 ! D98   D(20,9,11,15)         133.1791         calculate D2E/DX2 analytically  !
 ! D99   D(20,9,11,19)          -0.019          calculate D2E/DX2 analytically  !
 ! D100  D(11,9,17,15)           0.0257         calculate D2E/DX2 analytically  !
 ! D101  D(11,9,17,18)        -124.2389         calculate D2E/DX2 analytically  !
 ! D102  D(14,9,17,15)        -153.5544         calculate D2E/DX2 analytically  !
 ! D103  D(14,9,17,18)          82.181          calculate D2E/DX2 analytically  !
 ! D104  D(20,9,17,15)        -112.5829         calculate D2E/DX2 analytically  !
 ! D105  D(20,9,17,18)         123.1524         calculate D2E/DX2 analytically  !
 ! D106  D(2,9,20,5)            22.2252         calculate D2E/DX2 analytically  !
 ! D107  D(2,9,20,21)          111.1493         calculate D2E/DX2 analytically  !
 ! D108  D(2,9,20,23)          -68.9755         calculate D2E/DX2 analytically  !
 ! D109  D(10,9,20,5)          117.4953         calculate D2E/DX2 analytically  !
 ! D110  D(10,9,20,21)        -153.5806         calculate D2E/DX2 analytically  !
 ! D111  D(10,9,20,23)          26.2946         calculate D2E/DX2 analytically  !
 ! D112  D(11,9,20,5)          -89.451          calculate D2E/DX2 analytically  !
 ! D113  D(11,9,20,21)          -0.5269         calculate D2E/DX2 analytically  !
 ! D114  D(11,9,20,23)         179.3483         calculate D2E/DX2 analytically  !
 ! D115  D(14,9,20,5)           45.5678         calculate D2E/DX2 analytically  !
 ! D116  D(14,9,20,21)         134.4919         calculate D2E/DX2 analytically  !
 ! D117  D(14,9,20,23)         -45.6329         calculate D2E/DX2 analytically  !
 ! D118  D(17,9,20,5)           15.7023         calculate D2E/DX2 analytically  !
 ! D119  D(17,9,20,21)         104.6264         calculate D2E/DX2 analytically  !
 ! D120  D(17,9,20,23)         -75.4984         calculate D2E/DX2 analytically  !
 ! D121  D(15,11,12,3)         -30.1252         calculate D2E/DX2 analytically  !
 ! D122  D(9,11,15,16)         124.2877         calculate D2E/DX2 analytically  !
 ! D123  D(9,11,15,17)           0.0257         calculate D2E/DX2 analytically  !
 ! D124  D(13,11,15,16)        -82.1876         calculate D2E/DX2 analytically  !
 ! D125  D(13,11,15,17)        153.5504         calculate D2E/DX2 analytically  !
 ! D126  D(19,11,15,16)       -123.0988         calculate D2E/DX2 analytically  !
 ! D127  D(19,11,15,17)        112.6392         calculate D2E/DX2 analytically  !
 ! D128  D(3,11,19,7)          -22.2671         calculate D2E/DX2 analytically  !
 ! D129  D(3,11,19,21)        -111.0911         calculate D2E/DX2 analytically  !
 ! D130  D(3,11,19,22)          69.0401         calculate D2E/DX2 analytically  !
 ! D131  D(9,11,19,7)           89.383          calculate D2E/DX2 analytically  !
 ! D132  D(9,11,19,21)           0.559          calculate D2E/DX2 analytically  !
 ! D133  D(9,11,19,22)        -179.3098         calculate D2E/DX2 analytically  !
 ! D134  D(12,11,19,7)        -117.5346         calculate D2E/DX2 analytically  !
 ! D135  D(12,11,19,21)        153.6414         calculate D2E/DX2 analytically  !
 ! D136  D(12,11,19,22)        -26.2274         calculate D2E/DX2 analytically  !
 ! D137  D(13,11,19,7)         -45.6039         calculate D2E/DX2 analytically  !
 ! D138  D(13,11,19,21)       -134.428          calculate D2E/DX2 analytically  !
 ! D139  D(13,11,19,22)         45.7032         calculate D2E/DX2 analytically  !
 ! D140  D(15,11,19,7)         -15.776          calculate D2E/DX2 analytically  !
 ! D141  D(15,11,19,21)       -104.6            calculate D2E/DX2 analytically  !
 ! D142  D(15,11,19,22)         75.5312         calculate D2E/DX2 analytically  !
 ! D143  D(3,15,17,2)           -0.0119         calculate D2E/DX2 analytically  !
 ! D144  D(3,15,17,9)           49.9615         calculate D2E/DX2 analytically  !
 ! D145  D(3,15,17,10)          69.4754         calculate D2E/DX2 analytically  !
 ! D146  D(3,15,17,18)         170.2275         calculate D2E/DX2 analytically  !
 ! D147  D(11,15,17,2)         -49.9872         calculate D2E/DX2 analytically  !
 ! D148  D(11,15,17,9)          -0.0138         calculate D2E/DX2 analytically  !
 ! D149  D(11,15,17,10)         19.5001         calculate D2E/DX2 analytically  !
 ! D150  D(11,15,17,18)        120.2522         calculate D2E/DX2 analytically  !
 ! D151  D(12,15,17,2)         -69.5163         calculate D2E/DX2 analytically  !
 ! D152  D(12,15,17,9)         -19.5428         calculate D2E/DX2 analytically  !
 ! D153  D(12,15,17,10)         -0.029          calculate D2E/DX2 analytically  !
 ! D154  D(12,15,17,18)        100.7232         calculate D2E/DX2 analytically  !
 ! D155  D(16,15,17,2)        -170.2429         calculate D2E/DX2 analytically  !
 ! D156  D(16,15,17,9)        -120.2695         calculate D2E/DX2 analytically  !
 ! D157  D(16,15,17,10)       -100.7556         calculate D2E/DX2 analytically  !
 ! D158  D(16,15,17,18)         -0.0035         calculate D2E/DX2 analytically  !
 ! D159  D(11,19,21,5)          62.0289         calculate D2E/DX2 analytically  !
 ! D160  D(11,19,21,20)         -0.8885         calculate D2E/DX2 analytically  !
 ! D161  D(22,19,21,5)        -118.0746         calculate D2E/DX2 analytically  !
 ! D162  D(22,19,21,20)        179.0079         calculate D2E/DX2 analytically  !
 ! D163  D(9,20,21,7)          -62.092          calculate D2E/DX2 analytically  !
 ! D164  D(9,20,21,19)           0.8766         calculate D2E/DX2 analytically  !
 ! D165  D(23,20,21,7)         118.0066         calculate D2E/DX2 analytically  !
 ! D166  D(23,20,21,19)       -179.0249         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 Search for a saddle point of order  1.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.966289    0.761935    1.438721
      2          6           0       -1.370804    1.355053    0.133354
      3          6           0       -1.369210   -1.355762    0.135184
      4          6           0       -0.965013   -0.760280    1.439678
      5          1           0        0.044403    1.147221    1.744301
      6          1           0       -1.693840    1.131477    2.214770
      7          1           0        0.046437   -1.143731    1.744740
      8          1           0       -1.691341   -1.129887    2.216806
      9          6           0        0.291701    0.704657   -1.100512
     10          1           0       -0.065835    1.346498   -1.909334
     11          6           0        0.292280   -0.705547   -1.100111
     12          1           0       -0.065531   -1.348182   -1.908284
     13          1           0       -1.209487   -2.441668    0.031975
     14          1           0       -1.212166    2.440777    0.028485
     15          6           0       -2.305980   -0.699794   -0.662969
     16          1           0       -2.912720   -1.257312   -1.390975
     17          6           0       -2.306679    0.696956   -0.663981
     18          1           0       -2.913931    1.252811   -1.392830
     19          6           0        1.425402   -1.139507   -0.238430
     20          6           0        1.424227    1.140013   -0.238666
     21          8           0        2.077197    0.000700    0.273596
     22          8           0        1.886194   -2.218165    0.098859
     23          8           0        1.883592    2.219322    0.098564
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.489767   0.000000
     3  C    2.519165   2.710816   0.000000
     4  C    1.522216   2.519084   1.489859   0.000000
     5  H    1.123977   2.154335   3.294311   2.179513   0.000000
     6  H    1.126119   2.118167   3.258284   2.170415   1.800856
     7  H    2.179639   3.293791   2.153992   1.123889   2.290953
     8  H    2.170278   3.258596   2.118476   1.126095   2.901946
     9  C    2.834347   2.170107   2.920770   3.190288   2.889634
    10  H    3.515963   2.423961   3.630571   4.057452   3.660725
    11  C    3.191108   2.921191   2.170088   2.834486   3.403656
    12  H    4.057881   3.630358   2.423922   3.516184   4.424985
    13  H    3.507299   3.801498   1.102432   2.206459   4.169463
    14  H    2.206294   1.102253   3.801284   3.507039   2.489233
    15  C    2.889381   2.393968   1.394590   2.494590   3.838062
    16  H    3.984109   3.394927   2.172850   3.471772   4.935211
    17  C    2.494438   1.394523   2.393985   2.889461   3.395607
    18  H    3.471592   2.172771   3.394944   3.984210   4.313292
    19  C    3.485470   3.765610   2.827756   2.945156   3.326786
    20  C    2.944679   2.827868   3.764565   3.483737   2.415807
    21  O    3.346610   3.707108   3.706328   3.345725   2.758574
    22  O    4.337383   4.834989   3.367895   3.471686   4.174386
    23  O    3.470132   3.367383   4.833558   4.334878   2.690811
                    6          7          8          9         10
     6  H    0.000000
     7  H    2.902768   0.000000
     8  H    2.261366   1.800808   0.000000
     9  C    3.887885   3.401787   4.278155   0.000000
    10  H    4.439016   4.423358   5.079349   1.092696   0.000000
    11  C    4.278758   2.888879   3.888028   1.410204   2.234721
    12  H    5.079338   3.660453   4.439288   2.234783   2.694680
    13  H    4.215039   2.489085   2.593538   3.665441   4.407587
    14  H    2.593477   4.168730   4.215211   2.559368   2.503330
    15  C    3.465494   3.395292   2.975881   2.985277   3.280090
    16  H    4.493704   4.313028   3.811048   3.768555   3.892721
    17  C    2.975161   3.837605   3.466256   2.634805   2.644653
    18  H    3.810266   4.934728   4.494603   3.265273   2.896067
    19  C    4.572223   2.415476   3.967665   2.330108   3.346032
    20  C    3.967589   3.323807   4.570400   1.488263   2.248122
    21  O    4.389480   2.756442   4.388185   2.360449   3.341996
    22  O    5.339834   2.692218   4.297535   3.538896   4.533220
    23  O    4.296482   4.170751   5.337068   2.503220   2.931508
                   11         12         13         14         15
    11  C    0.000000
    12  H    1.092771   0.000000
    13  H    2.559500   2.503788   0.000000
    14  H    3.665576   4.407046   4.882447   0.000000
    15  C    2.634783   2.644018   2.172411   3.396723   0.000000
    16  H    3.265129   2.895229   2.515649   4.310756   1.099523
    17  C    2.985265   3.279272   3.396932   2.172183   1.396751
    18  H    3.768374   3.891560   4.310961   2.515434   2.171398
    19  C    1.488214   2.248296   2.951504   4.454934   3.781110
    20  C    2.330126   3.346358   4.454002   2.951935   4.180834
    21  O    2.360463   3.342359   4.101930   4.102921   4.536528
    22  O    2.503219   2.931676   3.104459   5.595582   4.523291
    23  O    3.538920   4.533608   5.594318   3.104460   5.162721
                   16         17         18         19         20
    16  H    0.000000
    17  C    2.171398   0.000000
    18  H    2.510124   1.099524   0.000000
    19  C    4.490160   4.181162   5.087793   0.000000
    20  C    5.087641   3.781118   4.490483   2.279521   0.000000
    21  O    5.408573   4.536759   5.408892   1.409638   1.409545
    22  O    5.115899   5.163336   6.108521   1.220491   3.406567
    23  O    6.108217   4.522990   5.116115   3.406646   1.220511
                   21         22         23
    21  O    0.000000
    22  O    2.233916   0.000000
    23  O    2.233920   4.437488   0.000000
 Stoichiometry    C10H10O3
 Framework group  C1[X(C10H10O3)]
 Deg. of freedom    63
 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       -0.966407    0.761790    1.438706
      2          6           0       -1.371016    1.354843    0.133339
      3          6           0       -1.368990   -1.355971    0.135169
      4          6           0       -0.964888   -0.760425    1.439663
      5          1           0        0.044224    1.147237    1.744286
      6          1           0       -1.694017    1.131216    2.214755
      7          1           0        0.046622   -1.143715    1.744725
      8          1           0       -1.691158   -1.130147    2.216791
      9          6           0        0.291593    0.704712   -1.100527
     10          1           0       -0.066046    1.346496   -1.909349
     11          6           0        0.292396   -0.705492   -1.100127
     12          1           0       -0.065312   -1.348184   -1.908299
     13          1           0       -1.209094   -2.441852    0.031960
     14          1           0       -1.212551    2.440593    0.028470
     15          6           0       -2.305865   -0.700153   -0.662984
     16          1           0       -2.912516   -1.257767   -1.390990
     17          6           0       -2.306786    0.696597   -0.663996
     18          1           0       -2.914127    1.252356   -1.392845
     19          6           0        1.425587   -1.139272   -0.238445
     20          6           0        1.424049    1.140249   -0.238681
     21          8           0        2.077200    0.001040    0.273581
     22          8           0        1.886551   -2.217857    0.098844
     23          8           0        1.883242    2.219630    0.098549
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.2199380      0.8811667      0.6756564
 Standard basis: VSTO-6G (5D, 7F)
 There are    62 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    131072 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    62 basis functions,   372 primitive gaussians,    62 cartesian basis functions
    34 alpha electrons       34 beta electrons
       nuclear repulsion energy       470.5804417840 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    62 RedAO= F  NBF=    62
 NBsUse=    62 1.00D-04 NBFU=    62
 Initial guess read from the checkpoint file:  chk.chk
 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)
       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)
 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.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=899243.
 SCF Done:  E(RAM1) = -0.504190575157E-01 A.U. after    2 cycles
             Convg  =    0.7864D-09             -V/T =  0.9989
 Range of M.O.s used for correlation:     1    62
 NBasis=    62 NAE=    34 NBE=    34 NFC=     0 NFV=     0
 NROrb=     62 NOA=    34 NOB=    34 NVA=    28 NVB=    28
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    24 centers at a time, making    1 passes doing MaxLOS=1.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFDir/FoFCou used for L=0 through L=1.
 End of G2Drv Frequency-dependent properties file   721 does not exist.
 End of G2Drv Frequency-dependent properties file   722 does not exist.
          IDoAtm=11111111111111111111111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Keep J ints in memory in canonical form, NReq=811133.
          There are    72 degrees of freedom in the 1st order CPHF.  IDoFFX=5.
 LinEq1:  Iter=  0 NonCon=    72 RMS=2.63D-01 Max=4.88D+00
 AX will form    72 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=    72 RMS=4.14D-02 Max=3.56D-01
 LinEq1:  Iter=  2 NonCon=    72 RMS=9.47D-03 Max=1.23D-01
 LinEq1:  Iter=  3 NonCon=    72 RMS=3.03D-03 Max=5.10D-02
 LinEq1:  Iter=  4 NonCon=    72 RMS=6.09D-04 Max=5.66D-03
 LinEq1:  Iter=  5 NonCon=    72 RMS=8.57D-05 Max=1.06D-03
 LinEq1:  Iter=  6 NonCon=    72 RMS=1.37D-05 Max=1.41D-04
 LinEq1:  Iter=  7 NonCon=    72 RMS=2.10D-06 Max=2.11D-05
 LinEq1:  Iter=  8 NonCon=    51 RMS=2.79D-07 Max=1.62D-06
 LinEq1:  Iter=  9 NonCon=     9 RMS=4.80D-08 Max=5.32D-07
 LinEq1:  Iter= 10 NonCon=     1 RMS=9.65D-09 Max=1.10D-07
 LinEq1:  Iter= 11 NonCon=     0 RMS=1.68D-09 Max=1.63D-08
 Linear equations converged to 1.000D-08 1.000D-07 after    11 iterations.
 Isotropic polarizability for W=    0.000000      101.93 Bohr**3.
 End of Minotr Frequency-dependent properties file   721 does not exist.
 End of Minotr Frequency-dependent properties file   722 does not exist.

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

            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)
       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)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.55558  -1.45660  -1.44460  -1.36913  -1.23234
 Alpha  occ. eigenvalues --   -1.19011  -1.18102  -0.97161  -0.89234  -0.86943
 Alpha  occ. eigenvalues --   -0.83228  -0.81025  -0.67967  -0.66424  -0.65439
 Alpha  occ. eigenvalues --   -0.64680  -0.63205  -0.59052  -0.58328  -0.57023
 Alpha  occ. eigenvalues --   -0.55534  -0.54826  -0.54276  -0.52979  -0.52322
 Alpha  occ. eigenvalues --   -0.48022  -0.46969  -0.45533  -0.45530  -0.44547
 Alpha  occ. eigenvalues --   -0.43244  -0.42543  -0.36665  -0.34279
 Alpha virt. eigenvalues --   -0.04042  -0.02011   0.03384   0.05261   0.06308
 Alpha virt. eigenvalues --    0.06703   0.09315   0.10607   0.11564   0.11887
 Alpha virt. eigenvalues --    0.12350   0.12753   0.13244   0.13831   0.14308
 Alpha virt. eigenvalues --    0.14672   0.14738   0.15449   0.15534   0.15767
 Alpha virt. eigenvalues --    0.15897   0.16386   0.17565   0.18169   0.19088
 Alpha virt. eigenvalues --    0.19533   0.22628   0.22980
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  C    4.151565   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   4.080586   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   4.080675   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   4.151538   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.892473   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.897020
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              7          8          9         10         11         12
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  H    0.892526   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.897000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   4.205297   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.829403   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   4.205298   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.829374
    13  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.861858   0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.861874   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   4.148923   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.859933   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   4.148937   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.859934
    19  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             19         20         21         22         23
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000000   0.000000   0.000000
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000
    12  H    0.000000   0.000000   0.000000   0.000000   0.000000
    13  H    0.000000   0.000000   0.000000   0.000000   0.000000
    14  H    0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000
    19  C    3.677314   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   3.677342   0.000000   0.000000   0.000000
    21  O    0.000000   0.000000   6.264500   0.000000   0.000000
    22  O    0.000000   0.000000   0.000000   6.263285   0.000000
    23  O    0.000000   0.000000   0.000000   0.000000   6.263344
 Mulliken atomic charges:
              1
     1  C   -0.151565
     2  C   -0.080586
     3  C   -0.080675
     4  C   -0.151538
     5  H    0.107527
     6  H    0.102980
     7  H    0.107474
     8  H    0.103000
     9  C   -0.205297
    10  H    0.170597
    11  C   -0.205298
    12  H    0.170626
    13  H    0.138142
    14  H    0.138126
    15  C   -0.148923
    16  H    0.140067
    17  C   -0.148937
    18  H    0.140066
    19  C    0.322686
    20  C    0.322658
    21  O   -0.264500
    22  O   -0.263285
    23  O   -0.263344
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  C    0.058943
     2  C    0.057539
     3  C    0.057467
     4  C    0.058936
     9  C   -0.034700
    11  C   -0.034672
    15  C   -0.008855
    17  C   -0.008871
    19  C    0.322686
    20  C    0.322658
    21  O   -0.264500
    22  O   -0.263285
    23  O   -0.263344
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 APT atomic charges:
              1
     1  C   -0.063356
     2  C   -0.118729
     3  C   -0.118776
     4  C   -0.063353
     5  H    0.057131
     6  H    0.058247
     7  H    0.057060
     8  H    0.058270
     9  C   -0.136265
    10  H    0.094439
    11  C   -0.136458
    12  H    0.094515
    13  H    0.098302
    14  H    0.098299
    15  C   -0.157174
    16  H    0.140610
    17  C   -0.157189
    18  H    0.140610
    19  C    1.154933
    20  C    1.154698
    21  O   -0.819583
    22  O   -0.718163
    23  O   -0.718087
 Sum of APT charges=  -0.00002
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  C    0.052023
     2  C   -0.020430
     3  C   -0.020475
     4  C    0.051978
     5  H    0.000000
     6  H    0.000000
     7  H    0.000000
     8  H    0.000000
     9  C   -0.041826
    10  H    0.000000
    11  C   -0.041943
    12  H    0.000000
    13  H    0.000000
    14  H    0.000000
    15  C   -0.016564
    16  H    0.000000
    17  C   -0.016579
    18  H    0.000000
    19  C    1.154933
    20  C    1.154698
    21  O   -0.819583
    22  O   -0.718163
    23  O   -0.718087
 Sum of APT charges=  -0.00002
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -5.2687    Y=             -0.0036    Z=             -1.7819  Tot=              5.5619
 N-N= 4.705804417840D+02 E-N=-8.433128435414D+02  KE=-4.715062905906D+01
  Exact polarizability: 112.788  -0.019 122.719   7.041  -0.005  70.293
 Approx polarizability:  87.615  -0.030 117.847   8.070  -0.010  51.704
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies --- -812.5227   -0.3597   -0.1544   -0.0048    2.9187    4.0604
 Low frequencies ---    5.5351   61.0283  124.0240
 ******    1 imaginary frequencies (negative Signs) ****** 
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                     1                      2                      3
                     A                      A                      A
 Frequencies --  -812.5227                61.0270               124.0236
 Red. masses --     7.0534                 4.4889                 7.1667
 Frc consts  --     2.7436                 0.0099                 0.0649
 IR Inten    --    96.4480                 0.5545                 0.0416
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.10   0.18  -0.05     0.04   0.04   0.00
     2   6     0.32  -0.07  -0.16    -0.09   0.04  -0.12     0.15   0.06  -0.03
     3   6     0.32   0.07  -0.16     0.09   0.04   0.12    -0.15   0.06   0.03
     4   6     0.00   0.00   0.00     0.10   0.18   0.05    -0.05   0.04   0.00
     5   1    -0.02  -0.01   0.08    -0.16   0.33  -0.02     0.05  -0.02   0.06
     6   1    -0.07   0.03  -0.08    -0.19   0.15  -0.12     0.02   0.09  -0.05
     7   1    -0.02   0.01   0.08     0.16   0.33   0.02    -0.05  -0.02  -0.06
     8   1    -0.07  -0.03  -0.08     0.19   0.15   0.12    -0.02   0.09   0.05
     9   6    -0.25   0.13   0.23     0.01   0.03   0.03    -0.01  -0.18  -0.06
    10   1     0.28  -0.12  -0.21     0.07   0.07   0.04     0.00  -0.26  -0.13
    11   6    -0.25  -0.13   0.23    -0.01   0.03  -0.03     0.01  -0.18   0.06
    12   1     0.28   0.12  -0.21    -0.07   0.07  -0.04     0.00  -0.26   0.13
    13   1     0.04   0.02  -0.05     0.16   0.04   0.22    -0.30   0.04   0.05
    14   1     0.03  -0.02  -0.05    -0.16   0.04  -0.22     0.30   0.04  -0.05
    15   6    -0.05   0.09  -0.05     0.04  -0.10   0.07    -0.08   0.15   0.02
    16   1    -0.18  -0.05   0.18     0.07  -0.20   0.13    -0.15   0.21   0.04
    17   6    -0.05  -0.09  -0.05    -0.04  -0.10  -0.07     0.08   0.15  -0.02
    18   1    -0.18   0.05   0.18    -0.07  -0.20  -0.13     0.15   0.21  -0.04
    19   6    -0.02   0.00  -0.01     0.00  -0.04  -0.09     0.11  -0.07   0.00
    20   6    -0.02   0.00  -0.01     0.00  -0.04   0.09    -0.11  -0.07   0.00
    21   8    -0.01   0.00  -0.03     0.00  -0.08   0.00     0.00   0.00   0.00
    22   8     0.01   0.00   0.00     0.01  -0.07  -0.19     0.33  -0.01  -0.11
    23   8     0.01   0.00   0.00    -0.01  -0.07   0.19    -0.33  -0.01   0.11
                     4                      5                      6
                     A                      A                      A
 Frequencies --   139.3260               167.4282               219.0255
 Red. masses --     8.3831                14.3678                 4.4306
 Frc consts  --     0.0959                 0.2373                 0.1252
 IR Inten    --     4.1582                 0.3608                 0.2155
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.24   0.00  -0.04     0.10   0.00  -0.01     0.14  -0.04  -0.10
     2   6     0.17   0.00  -0.02     0.08   0.00   0.00     0.19  -0.11  -0.15
     3   6     0.17   0.00  -0.02     0.08   0.00   0.00    -0.19  -0.11   0.15
     4   6     0.24   0.00  -0.04     0.10   0.00  -0.01    -0.14  -0.04   0.10
     5   1     0.24   0.01  -0.05     0.10   0.00   0.00     0.22  -0.20  -0.16
     6   1     0.26  -0.01  -0.02     0.10   0.00   0.00     0.24   0.19  -0.11
     7   1     0.24  -0.01  -0.05     0.10   0.00   0.01    -0.22  -0.20   0.16
     8   1     0.26   0.01  -0.02     0.10   0.00   0.00    -0.24   0.18   0.11
     9   6     0.03   0.00  -0.20     0.01   0.00  -0.09     0.01   0.09   0.00
    10   1     0.04   0.01  -0.20     0.05   0.00  -0.10     0.15   0.09  -0.07
    11   6     0.03   0.00  -0.20     0.01   0.00  -0.09    -0.01   0.09   0.00
    12   1     0.04  -0.01  -0.20     0.05   0.00  -0.10    -0.15   0.09   0.07
    13   1     0.18   0.01  -0.04     0.08   0.00  -0.01    -0.17  -0.10   0.16
    14   1     0.18   0.00  -0.04     0.08   0.00  -0.01     0.17  -0.10  -0.16
    15   6     0.10   0.00   0.06     0.05   0.00   0.03    -0.08  -0.09   0.07
    16   1     0.04   0.00   0.10     0.03   0.00   0.05    -0.13  -0.09   0.10
    17   6     0.10   0.00   0.06     0.05   0.00   0.03     0.08  -0.09  -0.07
    18   1     0.05   0.00   0.10     0.03   0.00   0.05     0.13  -0.09  -0.10
    19   6    -0.11   0.00  -0.03    -0.11   0.00   0.06    -0.04   0.07  -0.03
    20   6    -0.11   0.00  -0.03    -0.11   0.00   0.06     0.04   0.07   0.03
    21   8    -0.14   0.00   0.00    -0.52   0.00   0.59     0.00   0.04   0.00
    22   8    -0.29  -0.01   0.19     0.14   0.00  -0.29    -0.04   0.05  -0.08
    23   8    -0.29   0.01   0.19     0.14   0.00  -0.29     0.04   0.05   0.08
                     7                      8                      9
                     A                      A                      A
 Frequencies --   235.0444               258.0691               359.6750
 Red. masses --     3.8322                 1.9126                 3.0016
 Frc consts  --     0.1247                 0.0750                 0.2288
 IR Inten    --     3.3662                 0.1301                 2.8160
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.00   0.16     0.13   0.04  -0.04     0.14   0.00  -0.05
     2   6     0.07   0.00   0.10    -0.09   0.03   0.03    -0.10   0.03   0.04
     3   6     0.07   0.00   0.10     0.09   0.03  -0.03    -0.10  -0.03   0.04
     4   6    -0.13   0.00   0.16    -0.13   0.04   0.04     0.14   0.00  -0.05
     5   1    -0.15  -0.01   0.27     0.27  -0.11  -0.28     0.20   0.00  -0.24
     6   1    -0.23   0.01   0.05     0.40   0.21   0.14     0.33  -0.01   0.12
     7   1    -0.15   0.01   0.26    -0.27  -0.11   0.29     0.20   0.00  -0.24
     8   1    -0.23  -0.01   0.05    -0.41   0.20  -0.14     0.33   0.01   0.12
     9   6    -0.04   0.00  -0.02     0.01  -0.01  -0.01    -0.09   0.00   0.13
    10   1    -0.04   0.00  -0.02    -0.04  -0.01   0.01    -0.08  -0.01   0.12
    11   6    -0.04   0.00  -0.02    -0.01  -0.01   0.01    -0.09   0.00   0.13
    12   1    -0.04   0.00  -0.02     0.04  -0.01  -0.01    -0.08   0.01   0.12
    13   1     0.09   0.00   0.13     0.15   0.03  -0.02    -0.23  -0.06   0.12
    14   1     0.09   0.00   0.13    -0.15   0.03   0.02    -0.23   0.06   0.12
    15   6     0.22   0.00  -0.08     0.07  -0.02  -0.05     0.08   0.00  -0.12
    16   1     0.39   0.00  -0.22     0.16  -0.03  -0.12     0.20   0.01  -0.24
    17   6     0.22   0.00  -0.08    -0.07  -0.02   0.05     0.08   0.00  -0.12
    18   1     0.39   0.00  -0.22    -0.16  -0.03   0.12     0.20  -0.01  -0.24
    19   6    -0.04   0.00  -0.04     0.00  -0.01   0.01    -0.04   0.00   0.06
    20   6    -0.04   0.00  -0.04     0.00  -0.01  -0.01    -0.04   0.00   0.06
    21   8    -0.02   0.00  -0.06     0.00  -0.01   0.00     0.02   0.00  -0.01
    22   8    -0.06  -0.02  -0.07     0.03  -0.01  -0.03    -0.03  -0.02  -0.03
    23   8    -0.06   0.02  -0.07    -0.03  -0.01   0.03    -0.03   0.02  -0.03
                    10                     11                     12
                     A                      A                      A
 Frequencies --   390.5957               446.5163               501.0296
 Red. masses --    11.0364                 7.0404                 2.1253
 Frc consts  --     0.9920                 0.8270                 0.3143
 IR Inten    --    19.5736                 0.0308                 0.0475
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.00  -0.02    -0.05  -0.07   0.00     0.02   0.00   0.02
     2   6     0.04  -0.01  -0.05    -0.10   0.01   0.05    -0.08   0.03   0.07
     3   6     0.04   0.01  -0.05     0.10   0.01  -0.05     0.08   0.03  -0.07
     4   6    -0.03   0.00  -0.02     0.05  -0.07   0.00    -0.02   0.00  -0.02
     5   1    -0.06   0.01   0.05    -0.05  -0.03  -0.05     0.08  -0.04  -0.11
     6   1    -0.10  -0.01  -0.08    -0.04  -0.14   0.04     0.17   0.01   0.16
     7   1    -0.06  -0.01   0.05     0.05  -0.03   0.05    -0.08  -0.04   0.11
     8   1    -0.10   0.01  -0.08     0.04  -0.14  -0.04    -0.17   0.01  -0.16
     9   6     0.16  -0.02   0.10     0.21  -0.02  -0.29     0.00   0.01   0.04
    10   1     0.20   0.02   0.12     0.10  -0.17  -0.34    -0.02   0.07   0.09
    11   6     0.16   0.02   0.10    -0.21  -0.02   0.29     0.00   0.01  -0.04
    12   1     0.20  -0.02   0.12    -0.10  -0.17   0.34     0.02   0.07  -0.09
    13   1     0.12   0.03  -0.10     0.01  -0.01  -0.05     0.10   0.03  -0.08
    14   1     0.12  -0.03  -0.10    -0.01  -0.01   0.05    -0.10   0.03   0.08
    15   6    -0.06   0.00   0.06    -0.04   0.00   0.06    -0.13  -0.02   0.13
    16   1    -0.15   0.00   0.13    -0.14  -0.04   0.18    -0.42  -0.06   0.40
    17   6    -0.06   0.00   0.06     0.04   0.00  -0.06     0.13  -0.02  -0.13
    18   1    -0.15   0.00   0.13     0.14  -0.04  -0.18     0.42  -0.06  -0.40
    19   6     0.13   0.01   0.12    -0.14   0.07   0.26     0.01  -0.02  -0.04
    20   6     0.13  -0.01   0.12     0.14   0.07  -0.26    -0.01  -0.02   0.04
    21   8     0.24   0.00   0.16     0.00   0.06   0.00     0.00  -0.02   0.00
    22   8    -0.31  -0.28  -0.25    -0.02  -0.01  -0.15     0.02   0.01   0.03
    23   8    -0.31   0.28  -0.25     0.02  -0.01   0.15    -0.02   0.01  -0.03
                    13                     14                     15
                     A                      A                      A
 Frequencies --   554.9287               581.9453               601.5391
 Red. masses --     6.2292                 5.5735                 5.5665
 Frc consts  --     1.1302                 1.1121                 1.1868
 IR Inten    --    17.4536                 0.4689                 1.3383
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.05   0.05     0.05   0.21   0.21    -0.05   0.03  -0.18
     2   6     0.01   0.00   0.03     0.10  -0.07   0.12     0.03   0.31  -0.04
     3   6    -0.01   0.00  -0.03    -0.10  -0.07  -0.12     0.04  -0.31  -0.04
     4   6    -0.02   0.05  -0.05    -0.05   0.21  -0.21    -0.05  -0.03  -0.18
     5   1     0.03   0.02   0.04     0.02   0.19   0.32    -0.12  -0.02   0.08
     6   1     0.05   0.05   0.07    -0.01   0.14   0.19    -0.22  -0.13  -0.24
     7   1    -0.03   0.02  -0.04    -0.02   0.19  -0.32    -0.12   0.02   0.08
     8   1    -0.05   0.05  -0.08     0.01   0.14  -0.19    -0.22   0.13  -0.24
     9   6    -0.19  -0.14  -0.01     0.06   0.01  -0.02    -0.04  -0.01   0.04
    10   1    -0.35  -0.34  -0.10     0.04   0.03   0.00    -0.03   0.00   0.04
    11   6     0.19  -0.14   0.01    -0.05   0.01   0.02    -0.04   0.01   0.04
    12   1     0.35  -0.34   0.10    -0.04   0.03   0.00    -0.03   0.00   0.04
    13   1    -0.01  -0.01   0.02     0.01  -0.07   0.10     0.03  -0.30  -0.06
    14   1     0.01  -0.01  -0.02    -0.01  -0.07  -0.10     0.03   0.30  -0.06
    15   6    -0.05  -0.02   0.00    -0.12  -0.18  -0.16     0.14  -0.02   0.16
    16   1    -0.15   0.00   0.08    -0.19  -0.03  -0.21    -0.03   0.19   0.13
    17   6     0.05  -0.02   0.00     0.12  -0.18   0.16     0.14   0.02   0.16
    18   1     0.15   0.00  -0.08     0.19  -0.03   0.21    -0.03  -0.19   0.13
    19   6     0.23   0.13   0.06    -0.07  -0.01   0.03    -0.09   0.00   0.09
    20   6    -0.23   0.13  -0.06     0.07  -0.01  -0.03    -0.09   0.00   0.09
    21   8     0.00   0.20   0.00     0.00  -0.02   0.00     0.02   0.00  -0.07
    22   8    -0.18  -0.10  -0.10     0.02   0.02   0.00     0.02   0.01  -0.02
    23   8     0.18  -0.10   0.10    -0.02   0.02   0.00     0.02  -0.01  -0.02
                    16                     17                     18
                     A                      A                      A
 Frequencies --   674.2292               698.0737               734.3202
 Red. masses --     6.7872                12.1824                 6.0622
 Frc consts  --     1.8178                 3.4977                 1.9260
 IR Inten    --     9.2990                 0.8550                 4.8222
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.01  -0.04     0.00   0.00  -0.01    -0.01   0.00  -0.01
     2   6    -0.02   0.13   0.02     0.01   0.01   0.00     0.04   0.00  -0.02
     3   6    -0.02  -0.13   0.02     0.01  -0.01   0.00    -0.04   0.00   0.02
     4   6    -0.06  -0.01  -0.04     0.00   0.00  -0.01     0.01   0.00   0.01
     5   1     0.02  -0.09  -0.14     0.00   0.00   0.00    -0.01   0.01  -0.01
     6   1     0.05   0.02   0.04    -0.01   0.00  -0.01    -0.04   0.00  -0.04
     7   1     0.02   0.09  -0.14     0.00   0.00   0.00     0.01   0.01   0.01
     8   1     0.05  -0.02   0.04    -0.01   0.00  -0.01     0.04   0.00   0.04
     9   6    -0.05   0.03   0.09    -0.11  -0.03  -0.05    -0.23   0.20   0.07
    10   1    -0.29  -0.08   0.12     0.01   0.25   0.13    -0.42   0.22   0.16
    11   6    -0.05  -0.03   0.09    -0.11   0.03  -0.05     0.23   0.20  -0.07
    12   1    -0.29   0.08   0.12     0.02  -0.25   0.13     0.42   0.22  -0.16
    13   1    -0.23  -0.17   0.13     0.01  -0.01   0.01     0.12   0.04  -0.10
    14   1    -0.23   0.17   0.13     0.01   0.01   0.01    -0.12   0.04   0.10
    15   6     0.05   0.01   0.03     0.01   0.00   0.00    -0.01   0.00   0.01
    16   1    -0.06   0.07   0.07     0.02   0.01  -0.01    -0.03   0.00   0.03
    17   6     0.05  -0.01   0.03     0.01   0.00   0.00     0.01   0.00  -0.01
    18   1    -0.06  -0.07   0.07     0.02  -0.01  -0.01     0.03   0.00  -0.03
    19   6     0.27  -0.03  -0.33     0.05   0.39  -0.04    -0.09  -0.06   0.30
    20   6     0.27   0.03  -0.33     0.05  -0.39  -0.04     0.09  -0.06  -0.30
    21   8    -0.12   0.00   0.16     0.31   0.00   0.27     0.00  -0.03   0.00
    22   8    -0.05  -0.05   0.08    -0.13   0.38  -0.07     0.09  -0.11  -0.02
    23   8    -0.05   0.05   0.08    -0.13  -0.38  -0.07    -0.09  -0.11   0.02
                    19                     20                     21
                     A                      A                      A
 Frequencies --   771.6167               802.8127               819.8362
 Red. masses --     5.8345                 1.1460                 1.2141
 Frc consts  --     2.0467                 0.4352                 0.4808
 IR Inten    --     7.5816                72.1196                 0.3833
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.00    -0.01   0.01  -0.02     0.08   0.00  -0.02
     2   6     0.02   0.03   0.00     0.01  -0.01  -0.01    -0.01  -0.03   0.00
     3   6    -0.02   0.03   0.00     0.01   0.01  -0.01    -0.01   0.03   0.00
     4   6    -0.02  -0.01   0.00    -0.01  -0.01  -0.02     0.08   0.00  -0.02
     5   1    -0.01  -0.03   0.10     0.03  -0.04  -0.08    -0.15   0.27   0.31
     6   1    -0.05  -0.02  -0.06     0.06   0.03   0.03    -0.32  -0.26  -0.24
     7   1     0.01  -0.03  -0.10     0.03   0.04  -0.08    -0.15  -0.27   0.31
     8   1     0.05  -0.02   0.06     0.06  -0.03   0.03    -0.32   0.26  -0.24
     9   6     0.02   0.24  -0.23    -0.02  -0.01   0.03    -0.01  -0.01   0.02
    10   1     0.24   0.22  -0.34    -0.14   0.00   0.09    -0.22   0.04   0.16
    11   6    -0.02   0.24   0.23    -0.02   0.01   0.03    -0.01   0.01   0.02
    12   1    -0.23   0.22   0.34    -0.14   0.00   0.09    -0.22  -0.04   0.16
    13   1     0.19   0.06  -0.10     0.40   0.09  -0.26    -0.03   0.03   0.01
    14   1    -0.19   0.06   0.10     0.40  -0.09  -0.26    -0.03  -0.03   0.01
    15   6    -0.04  -0.03  -0.02    -0.04  -0.01   0.05    -0.01  -0.01  -0.01
    16   1     0.00  -0.01  -0.07     0.33   0.06  -0.32     0.05  -0.02  -0.05
    17   6     0.04  -0.03   0.02    -0.04   0.01   0.05    -0.01   0.01  -0.01
    18   1    -0.01  -0.01   0.07     0.33  -0.06  -0.32     0.05   0.02  -0.04
    19   6     0.25  -0.05  -0.08     0.01   0.00  -0.01     0.01   0.00  -0.01
    20   6    -0.25  -0.05   0.08     0.01   0.00  -0.01     0.01   0.00  -0.01
    21   8     0.00  -0.02   0.00    -0.01   0.00   0.00    -0.01   0.00   0.00
    22   8     0.03  -0.13   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    23   8    -0.03  -0.13  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
                    22                     23                     24
                     A                      A                      A
 Frequencies --   877.9277               892.2066               971.3798
 Red. masses --     1.5118                 1.1529                 1.4897
 Frc consts  --     0.6866                 0.5407                 0.8282
 IR Inten    --     1.2981                13.5337                 1.0671
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.02   0.06     0.02   0.01   0.00    -0.02   0.02   0.07
     2   6    -0.03  -0.08   0.01    -0.01   0.02   0.01     0.01  -0.05  -0.01
     3   6     0.03  -0.08  -0.01    -0.01  -0.02   0.01    -0.01  -0.05   0.01
     4   6     0.03   0.02  -0.06     0.02  -0.01   0.00     0.02   0.02  -0.07
     5   1     0.03   0.03  -0.11    -0.03   0.08   0.07     0.02   0.02  -0.05
     6   1     0.14   0.03   0.19    -0.06  -0.08  -0.02     0.11   0.00   0.18
     7   1    -0.03   0.03   0.11    -0.03  -0.08   0.07    -0.02   0.02   0.05
     8   1    -0.14   0.03  -0.19    -0.06   0.08  -0.02    -0.11   0.00  -0.18
     9   6     0.00   0.04  -0.02     0.00   0.02  -0.01    -0.06   0.01   0.02
    10   1    -0.02   0.07   0.02     0.39  -0.09  -0.28     0.40  -0.16  -0.32
    11   6     0.00   0.04   0.02     0.00  -0.02  -0.01     0.06   0.01  -0.02
    12   1     0.02   0.07  -0.01     0.38   0.09  -0.28    -0.41  -0.16   0.32
    13   1    -0.51  -0.18   0.28    -0.24  -0.06   0.09     0.18  -0.01  -0.15
    14   1     0.51  -0.18  -0.28    -0.24   0.06   0.09    -0.18  -0.01   0.15
    15   6     0.08   0.04   0.02    -0.05   0.01   0.04     0.00   0.03   0.09
    16   1    -0.05   0.01   0.15     0.29   0.06  -0.28     0.25   0.03  -0.13
    17   6    -0.08   0.04  -0.02    -0.05  -0.01   0.04     0.00   0.03  -0.09
    18   1     0.04   0.01  -0.15     0.29  -0.06  -0.28    -0.25   0.03   0.13
    19   6     0.02   0.00   0.00     0.02   0.00  -0.01    -0.02   0.00   0.00
    20   6    -0.02   0.00   0.00     0.02   0.00  -0.01     0.02   0.00   0.00
    21   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    22   8     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    23   8    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
                    25                     26                     27
                     A                      A                      A
 Frequencies --   977.0383               985.0364               997.0253
 Red. masses --     1.3221                 1.4571                 2.0460
 Frc consts  --     0.7436                 0.8330                 1.1983
 IR Inten    --     0.0544                 2.7261                 0.1056
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.03   0.03     0.01   0.00   0.00    -0.06  -0.05  -0.03
     2   6    -0.07   0.04   0.03     0.01  -0.01  -0.01    -0.02   0.14   0.00
     3   6    -0.06  -0.04   0.03    -0.01  -0.01   0.01     0.02   0.14  -0.01
     4   6     0.03  -0.03   0.03    -0.01   0.00   0.00     0.06  -0.05   0.03
     5   1    -0.04   0.17   0.05     0.00   0.00   0.04     0.02  -0.11  -0.18
     6   1    -0.03  -0.15   0.06    -0.03   0.00  -0.04     0.09  -0.13   0.13
     7   1    -0.04  -0.17   0.05     0.00   0.00  -0.04    -0.01  -0.10   0.18
     8   1    -0.03   0.15   0.06     0.03   0.00   0.04    -0.08  -0.14  -0.13
     9   6    -0.01   0.00   0.03    -0.04   0.00   0.01    -0.05   0.01   0.04
    10   1     0.26  -0.17  -0.23     0.24  -0.13  -0.22     0.29  -0.11  -0.22
    11   6    -0.01   0.00   0.03     0.04   0.00  -0.01     0.05   0.01  -0.04
    12   1     0.26   0.17  -0.23    -0.24  -0.13   0.22    -0.29  -0.12   0.23
    13   1     0.37   0.06  -0.28     0.16   0.03  -0.07    -0.34   0.05   0.29
    14   1     0.37  -0.05  -0.28    -0.15   0.03   0.07     0.33   0.05  -0.28
    15   6     0.02  -0.01  -0.05     0.10   0.01  -0.09    -0.07  -0.07  -0.07
    16   1    -0.20   0.00   0.13    -0.41  -0.04   0.39     0.02  -0.11  -0.11
    17   6     0.02   0.00  -0.05    -0.10   0.01   0.09     0.07  -0.07   0.07
    18   1    -0.20   0.00   0.14     0.41  -0.04  -0.39    -0.01  -0.11   0.11
    19   6     0.01   0.00  -0.02    -0.02   0.00   0.00    -0.01   0.00   0.01
    20   6     0.01   0.00  -0.02     0.02   0.00   0.00     0.01   0.00  -0.01
    21   8    -0.01   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    22   8    -0.01   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    23   8    -0.01  -0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                    28                     29                     30
                     A                      A                      A
 Frequencies --  1059.2052              1063.7973              1069.1404
 Red. masses --     1.6377                 2.0756                 2.1198
 Frc consts  --     1.0825                 1.3839                 1.4276
 IR Inten    --     0.0577                 1.9099                18.9909
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.13   0.00   0.02     0.03   0.15   0.12    -0.03   0.00  -0.02
     2   6    -0.06   0.03   0.03     0.01   0.06  -0.07     0.01  -0.02   0.00
     3   6     0.06   0.03  -0.03     0.01  -0.06  -0.07    -0.01  -0.02   0.00
     4   6    -0.13   0.00  -0.02     0.03  -0.14   0.12     0.03   0.00   0.02
     5   1     0.01  -0.11   0.45     0.01   0.18   0.08    -0.01   0.07  -0.13
     6   1    -0.21  -0.05  -0.24     0.04   0.19   0.08     0.03   0.03   0.02
     7   1    -0.01  -0.11  -0.45     0.01  -0.18   0.08     0.01   0.07   0.13
     8   1     0.21  -0.04   0.24     0.04  -0.19   0.08    -0.03   0.04  -0.02
     9   6     0.00   0.00   0.04    -0.01   0.01  -0.03     0.08  -0.03   0.08
    10   1     0.22   0.03  -0.04    -0.12   0.17   0.15     0.46   0.38   0.23
    11   6     0.00   0.00  -0.04    -0.01  -0.01  -0.04    -0.08  -0.03  -0.08
    12   1    -0.22   0.03   0.04    -0.12  -0.17   0.15    -0.46   0.38  -0.23
    13   1    -0.17  -0.03   0.17    -0.31  -0.08  -0.41     0.06   0.00  -0.06
    14   1     0.17  -0.03  -0.17    -0.30   0.08  -0.41    -0.06   0.00   0.06
    15   6     0.02   0.00   0.05    -0.01   0.02  -0.02     0.00   0.00  -0.02
    16   1     0.13  -0.15   0.07    -0.06   0.16  -0.09    -0.08   0.08  -0.02
    17   6    -0.02   0.00  -0.05    -0.01  -0.02  -0.02     0.00   0.00   0.02
    18   1    -0.13  -0.15  -0.07    -0.06  -0.16  -0.09     0.08   0.08   0.02
    19   6     0.00   0.00   0.02     0.00  -0.01   0.01     0.03  -0.03   0.05
    20   6     0.00   0.00  -0.02     0.00   0.01   0.01    -0.03  -0.03  -0.05
    21   8     0.00   0.03   0.00     0.01   0.00   0.01     0.00   0.18   0.00
    22   8     0.00  -0.01   0.00     0.01  -0.02   0.00     0.01  -0.07   0.00
    23   8     0.00  -0.01   0.00     0.01   0.02   0.00    -0.01  -0.07   0.00
                    31                     32                     33
                     A                      A                      A
 Frequencies --  1096.3387              1099.5486              1101.8170
 Red. masses --     1.1822                 4.9705                 1.7005
 Frc consts  --     0.8372                 3.5406                 1.2163
 IR Inten    --     3.1295                 2.9362                 9.4396
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02  -0.01     0.00   0.02   0.01    -0.02  -0.01   0.10
     2   6    -0.01   0.01   0.02     0.01  -0.02  -0.02     0.06   0.08  -0.08
     3   6    -0.01  -0.01   0.02     0.01   0.02  -0.02    -0.06   0.08   0.08
     4   6     0.00   0.02  -0.01     0.00  -0.02   0.01     0.02  -0.01  -0.10
     5   1    -0.02   0.03  -0.03     0.01   0.00   0.00     0.07  -0.26   0.11
     6   1     0.01  -0.11   0.05     0.00   0.10  -0.04     0.12  -0.17   0.27
     7   1    -0.02  -0.03  -0.03     0.01   0.00   0.00    -0.07  -0.26  -0.11
     8   1     0.01   0.11   0.05     0.00  -0.10  -0.04    -0.12  -0.17  -0.27
     9   6    -0.05   0.03  -0.04     0.22  -0.01   0.19     0.04  -0.02  -0.01
    10   1     0.31   0.56   0.22     0.36   0.24   0.34    -0.11   0.10   0.14
    11   6    -0.05  -0.03  -0.04     0.22   0.01   0.19    -0.04  -0.02   0.01
    12   1     0.32  -0.56   0.22     0.36  -0.24   0.34     0.12   0.09  -0.14
    13   1     0.13   0.01   0.04    -0.15   0.00  -0.08     0.15   0.11   0.02
    14   1     0.13  -0.01   0.04    -0.15   0.00  -0.08    -0.15   0.11  -0.02
    15   6     0.00   0.00  -0.01     0.00   0.00   0.02     0.05   0.00   0.01
    16   1    -0.01   0.00   0.01     0.01   0.03  -0.02     0.15  -0.35   0.20
    17   6     0.00   0.00  -0.01     0.00   0.00   0.02    -0.05   0.00  -0.01
    18   1    -0.01   0.01   0.01     0.01  -0.03  -0.02    -0.15  -0.36  -0.20
    19   6     0.03   0.00   0.00    -0.01   0.07  -0.04     0.00  -0.01   0.00
    20   6     0.03   0.00   0.00    -0.01  -0.07  -0.04     0.00  -0.01   0.00
    21   8    -0.01   0.00  -0.01    -0.23   0.00  -0.17     0.00   0.03   0.00
    22   8     0.01  -0.03   0.01    -0.06   0.12  -0.04     0.00  -0.01   0.00
    23   8     0.01   0.03   0.01    -0.06  -0.12  -0.04     0.00  -0.01   0.00
                    34                     35                     36
                     A                      A                      A
 Frequencies --  1160.6803              1167.4672              1182.4088
 Red. masses --     1.1603                 1.1564                 1.2254
 Frc consts  --     0.9209                 0.9286                 1.0094
 IR Inten    --     1.3400                 3.2214                 0.6748
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.00   0.02    -0.08   0.00   0.02     0.01  -0.02   0.05
     2   6    -0.03   0.03   0.01    -0.01   0.00   0.01     0.02   0.04  -0.04
     3   6    -0.03  -0.03   0.01     0.01   0.00  -0.01     0.02  -0.04  -0.04
     4   6     0.05   0.00   0.02     0.08   0.00  -0.02     0.01   0.02   0.05
     5   1     0.09  -0.35   0.29     0.07  -0.41   0.08    -0.02   0.09   0.01
     6   1    -0.09   0.38  -0.29    -0.02   0.51  -0.18     0.05  -0.10   0.12
     7   1     0.09   0.35   0.29    -0.07  -0.41  -0.07    -0.02  -0.08   0.01
     8   1    -0.09  -0.39  -0.29     0.01   0.51   0.17     0.05   0.10   0.12
     9   6    -0.02  -0.01   0.00     0.00   0.00   0.00     0.02   0.01   0.00
    10   1     0.09   0.03  -0.01     0.02   0.00  -0.01    -0.08  -0.03   0.02
    11   6    -0.02   0.01   0.00     0.00   0.00   0.00     0.02  -0.01   0.00
    12   1     0.09  -0.03  -0.01    -0.02   0.00   0.01    -0.08   0.03   0.02
    13   1     0.12  -0.02   0.08    -0.06   0.00  -0.12     0.20  -0.05   0.38
    14   1     0.12   0.02   0.08     0.06   0.00   0.12     0.20   0.06   0.39
    15   6    -0.03  -0.03  -0.03     0.00  -0.01   0.00    -0.04  -0.02  -0.03
    16   1    -0.03  -0.01  -0.04     0.01  -0.03   0.01    -0.21   0.41  -0.22
    17   6    -0.03   0.03  -0.03     0.00  -0.01   0.00    -0.04   0.02  -0.03
    18   1    -0.03   0.01  -0.04    -0.01  -0.03  -0.01    -0.21  -0.41  -0.22
    19   6     0.01   0.00  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    20   6     0.01   0.00  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00  -0.01
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                    37                     38                     39
                     A                      A                      A
 Frequencies --  1198.8520              1203.0745              1208.4764
 Red. masses --     1.4674                 1.5009                 2.0473
 Frc consts  --     1.2426                 1.2799                 1.7616
 IR Inten    --    90.4328                 0.8807               164.3287
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01  -0.01     0.00  -0.04  -0.03    -0.01  -0.01   0.01
     2   6     0.01   0.01   0.02    -0.03  -0.09   0.02    -0.02  -0.01  -0.01
     3   6    -0.01   0.01  -0.02    -0.03   0.09   0.02     0.02  -0.01   0.01
     4   6    -0.01   0.01   0.01     0.00   0.04  -0.03     0.01  -0.01  -0.01
     5   1    -0.03   0.18  -0.06     0.01  -0.06  -0.04     0.04  -0.19   0.07
     6   1     0.00   0.04  -0.04    -0.07   0.10  -0.15    -0.01   0.02  -0.01
     7   1     0.03   0.18   0.06     0.01   0.06  -0.04    -0.03  -0.19  -0.07
     8   1     0.01   0.04   0.04    -0.07  -0.10  -0.15     0.01   0.02   0.01
     9   6    -0.01   0.02  -0.02    -0.02  -0.01   0.00    -0.01   0.03  -0.02
    10   1    -0.11  -0.12  -0.08     0.07   0.01  -0.03    -0.21  -0.21  -0.11
    11   6     0.01   0.02   0.02    -0.02   0.01   0.00     0.01   0.03   0.02
    12   1     0.11  -0.12   0.08     0.08  -0.01  -0.03     0.21  -0.21   0.11
    13   1    -0.31   0.01  -0.47    -0.11   0.10  -0.22     0.25  -0.02   0.42
    14   1     0.31   0.01   0.47    -0.11  -0.10  -0.21    -0.25  -0.01  -0.41
    15   6     0.00  -0.02  -0.01     0.07   0.05   0.04     0.00   0.01   0.01
    16   1     0.12  -0.28   0.10    -0.21   0.55  -0.10    -0.10   0.25  -0.09
    17   6     0.00  -0.01   0.01     0.07  -0.05   0.04     0.00   0.01  -0.01
    18   1    -0.11  -0.26  -0.09    -0.21  -0.55  -0.10     0.10   0.26   0.09
    19   6    -0.05  -0.06  -0.05     0.00   0.00  -0.01    -0.08  -0.10  -0.07
    20   6     0.05  -0.06   0.05     0.00   0.00   0.00     0.08  -0.10   0.07
    21   8     0.00   0.12   0.00     0.00   0.00   0.01     0.00   0.18   0.00
    22   8     0.00  -0.02   0.00     0.00  -0.01   0.00     0.00  -0.03   0.00
    23   8     0.00  -0.02   0.00     0.00   0.00   0.00     0.00  -0.03   0.00
                    40                     41                     42
                     A                      A                      A
 Frequencies --  1242.7031              1304.1188              1335.9255
 Red. masses --     1.1070                 2.6285                 1.3205
 Frc consts  --     1.0072                 2.6339                 1.3886
 IR Inten    --     3.1946                 0.0513                 0.0012
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.05   0.00     0.00  -0.01   0.00     0.01   0.05  -0.01
     2   6    -0.01  -0.02   0.00     0.01  -0.01   0.00    -0.04   0.02  -0.07
     3   6    -0.01   0.02   0.00    -0.01  -0.01   0.00     0.04   0.02   0.07
     4   6     0.00  -0.05   0.00     0.00  -0.01   0.00    -0.01   0.05   0.01
     5   1    -0.06   0.40  -0.28    -0.01   0.05  -0.02     0.05  -0.23   0.16
     6   1    -0.07   0.36  -0.22     0.02   0.03   0.00     0.02  -0.22   0.12
     7   1    -0.06  -0.40  -0.28     0.01   0.05   0.02    -0.05  -0.23  -0.16
     8   1    -0.07  -0.36  -0.22    -0.02   0.03   0.00    -0.02  -0.22  -0.12
     9   6    -0.01  -0.01   0.00     0.17   0.09   0.16     0.01   0.00   0.01
    10   1     0.05   0.00  -0.02    -0.21  -0.57  -0.21    -0.02  -0.03   0.00
    11   6    -0.01   0.01   0.00    -0.17   0.09  -0.16    -0.01   0.00  -0.01
    12   1     0.05   0.00  -0.02     0.22  -0.57   0.21     0.02  -0.03   0.00
    13   1     0.12   0.01   0.23     0.03   0.00   0.00    -0.20   0.02  -0.31
    14   1     0.12  -0.01   0.23    -0.03   0.00   0.00     0.20   0.02   0.31
    15   6     0.02  -0.01   0.02     0.00   0.01   0.00     0.03  -0.06   0.02
    16   1     0.03  -0.04   0.04     0.03  -0.07   0.02    -0.18   0.39  -0.14
    17   6     0.02   0.01   0.02     0.00   0.01   0.00    -0.03  -0.06  -0.02
    18   1     0.03   0.04   0.04    -0.03  -0.07  -0.02     0.18   0.39   0.14
    19   6     0.00   0.00   0.00     0.07   0.03   0.05     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.07   0.03  -0.05     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.02  -0.05   0.02     0.00   0.00   0.00
    23   8     0.00   0.00   0.00    -0.02  -0.05  -0.02     0.00   0.00   0.00
                    43                     44                     45
                     A                      A                      A
 Frequencies --  1391.6069              1401.4088              1409.0095
 Red. masses --     8.1396                 1.1169                 3.5075
 Frc consts  --     9.2873                 1.2924                 4.1028
 IR Inten    --   220.7281                 5.3925                 1.5156
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02  -0.01    -0.01  -0.06  -0.03    -0.03   0.29  -0.12
     2   6    -0.01   0.00  -0.01     0.00   0.02  -0.02    -0.01  -0.09   0.04
     3   6    -0.01   0.00  -0.01     0.00   0.02   0.02    -0.01   0.09   0.04
     4   6     0.00   0.02  -0.01     0.01  -0.06   0.03    -0.03  -0.29  -0.12
     5   1    -0.06   0.04   0.13    -0.23   0.24   0.39     0.05  -0.28   0.26
     6   1     0.10   0.08   0.05     0.35   0.25   0.19     0.07  -0.19   0.18
     7   1    -0.06  -0.05   0.13     0.23   0.24  -0.40     0.05   0.28   0.27
     8   1     0.10  -0.08   0.05    -0.35   0.25  -0.19     0.07   0.19   0.18
     9   6    -0.11  -0.02  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.23  -0.25  -0.20     0.00   0.01   0.00     0.01  -0.01  -0.02
    11   6    -0.11   0.02  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.23   0.25  -0.20     0.00   0.01   0.00     0.01   0.01  -0.02
    13   1    -0.01   0.00  -0.02     0.00   0.02   0.01     0.14   0.07   0.35
    14   1    -0.01  -0.01  -0.02     0.00   0.02  -0.01     0.14  -0.07   0.35
    15   6     0.01   0.00   0.00     0.01  -0.01   0.00     0.02   0.03   0.01
    16   1     0.00   0.00   0.02    -0.03   0.06  -0.02    -0.04   0.11   0.00
    17   6     0.01   0.00   0.00    -0.01  -0.01   0.00     0.02  -0.03   0.01
    18   1     0.00   0.00   0.02     0.03   0.06   0.02    -0.04  -0.11   0.01
    19   6     0.33   0.22   0.26     0.00   0.00   0.00     0.01   0.00   0.00
    20   6     0.33  -0.22   0.26     0.00   0.00   0.00     0.01   0.00   0.00
    21   8    -0.26   0.00  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
    22   8    -0.02  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   8    -0.02   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                    46                     47                     48
                     A                      A                      A
 Frequencies --  1415.0951              1442.2427              1470.4399
 Red. masses --     1.1204                 2.2865                 6.0441
 Frc consts  --     1.3219                 2.8022                 7.6997
 IR Inten    --     3.2579                 2.8682                95.2868
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.04  -0.05     0.05  -0.10   0.17     0.00  -0.01  -0.06
     2   6     0.00  -0.01   0.00    -0.02   0.08  -0.08     0.02   0.06   0.18
     3   6     0.00   0.01   0.00     0.02   0.07   0.08     0.02  -0.06   0.18
     4   6    -0.01   0.04  -0.05    -0.05  -0.10  -0.17     0.00   0.01  -0.06
     5   1    -0.23   0.23   0.40     0.02   0.33  -0.32    -0.02   0.11  -0.08
     6   1     0.35   0.25   0.19    -0.15   0.28  -0.23    -0.04   0.19  -0.17
     7   1    -0.23  -0.23   0.40    -0.02   0.33   0.32    -0.02  -0.11  -0.08
     8   1     0.35  -0.25   0.19     0.15   0.28   0.23    -0.04  -0.19  -0.17
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.10   0.38  -0.03
    10   1     0.02   0.01   0.01    -0.02   0.00   0.01    -0.37   0.07  -0.07
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.10  -0.38  -0.03
    12   1     0.02  -0.01   0.01     0.02   0.00  -0.01    -0.37  -0.07  -0.07
    13   1     0.00   0.01  -0.01    -0.05   0.07  -0.03     0.13  -0.01  -0.11
    14   1     0.00  -0.01  -0.01     0.05   0.07   0.02     0.13   0.01  -0.11
    15   6     0.01   0.01   0.01     0.03  -0.05   0.02    -0.07   0.15  -0.06
    16   1     0.01   0.00   0.01    -0.11   0.23  -0.07     0.01   0.06  -0.06
    17   6     0.01  -0.01   0.01    -0.03  -0.05  -0.02    -0.07  -0.15  -0.06
    18   1     0.01   0.00   0.01     0.11   0.23   0.07     0.01  -0.06  -0.06
    19   6    -0.01  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.03   0.03
    20   6    -0.01   0.01  -0.01     0.00   0.00   0.00    -0.01  -0.03   0.03
    21   8     0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    23   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
                    49                     50                     51
                     A                      A                      A
 Frequencies --  1544.0621              1665.3723              1691.2342
 Red. masses --     4.5744                 9.5832                 8.3884
 Frc consts  --     6.4256                15.6598                14.1364
 IR Inten    --     1.8941                14.2970                17.1343
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.03   0.08     0.00  -0.02  -0.02    -0.03   0.01  -0.08
     2   6    -0.17  -0.01  -0.22     0.11   0.12   0.16     0.26   0.13   0.31
     3   6    -0.17   0.01  -0.22     0.11  -0.12   0.17    -0.26   0.13  -0.31
     4   6     0.03   0.03   0.08     0.00   0.02  -0.03     0.03   0.01   0.08
     5   1     0.03  -0.12   0.13     0.01   0.08  -0.11     0.01   0.05  -0.15
     6   1     0.00  -0.08   0.05    -0.04   0.08  -0.08    -0.03   0.01  -0.04
     7   1     0.03   0.12   0.13     0.01  -0.08  -0.11    -0.01   0.05   0.15
     8   1     0.00   0.08   0.05    -0.04  -0.08  -0.08     0.03   0.01   0.04
     9   6     0.01   0.07   0.00     0.01  -0.33  -0.03     0.01  -0.01  -0.01
    10   1    -0.07   0.02  -0.01     0.09  -0.05   0.18     0.01   0.00   0.00
    11   6     0.01  -0.07   0.00     0.01   0.33  -0.03    -0.01   0.00   0.01
    12   1    -0.07  -0.02  -0.01     0.09   0.05   0.18    -0.01   0.00   0.00
    13   1     0.25   0.05   0.29     0.10  -0.10   0.08     0.04   0.15   0.13
    14   1     0.25  -0.05   0.29     0.10   0.10   0.08    -0.04   0.15  -0.13
    15   6     0.09   0.23   0.08    -0.14   0.44  -0.12     0.25  -0.18   0.23
    16   1     0.26  -0.15   0.23     0.08   0.02   0.00    -0.02   0.31   0.03
    17   6     0.09  -0.23   0.08    -0.14  -0.44  -0.11    -0.25  -0.19  -0.23
    18   1     0.26   0.15   0.23     0.08  -0.02   0.00     0.02   0.31  -0.03
    19   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.01   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01   0.01   0.00    -0.01   0.00   0.00
    21   8     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
                    52                     53                     54
                     A                      A                      A
 Frequencies --  2098.7781              2176.1666              2981.3121
 Red. masses --    13.1567                12.8712                 1.0870
 Frc consts  --    34.1452                35.9131                 5.6923
 IR Inten    --   632.3049               202.2170                 0.0468
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.02
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.00  -0.02
     5   1    -0.01   0.00  -0.01     0.01  -0.01   0.00     0.40   0.16   0.14
     6   1     0.00   0.00  -0.01     0.00  -0.01   0.00     0.34  -0.18  -0.39
     7   1     0.01   0.00   0.01     0.01   0.01   0.00    -0.40   0.16  -0.14
     8   1     0.00   0.00   0.01     0.00   0.01   0.00    -0.33  -0.18   0.38
     9   6    -0.03  -0.04  -0.03     0.05  -0.01   0.04     0.00   0.00   0.00
    10   1     0.00   0.02   0.03     0.02  -0.07   0.04     0.00   0.00   0.00
    11   6     0.03  -0.04   0.03     0.05   0.01   0.04     0.00   0.00   0.00
    12   1     0.00   0.02  -0.03     0.02   0.07   0.04     0.00   0.00   0.00
    13   1    -0.01  -0.01   0.00    -0.01   0.00   0.00     0.00  -0.01   0.00
    14   1     0.01  -0.01   0.00    -0.01   0.00   0.00     0.00  -0.01   0.00
    15   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.26   0.49  -0.19    -0.23   0.53  -0.17     0.00   0.00   0.00
    20   6     0.26   0.49   0.19    -0.23  -0.53  -0.17     0.00   0.00   0.00
    21   8     0.00   0.01   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    22   8     0.15  -0.34   0.11     0.14  -0.31   0.10     0.00   0.00   0.00
    23   8    -0.15  -0.34  -0.11     0.13   0.31   0.10     0.00   0.00   0.00
                    55                     56                     57
                     A                      A                      A
 Frequencies --  3003.9872              3072.2623              3073.5492
 Red. masses --     1.0939                 1.0480                 1.0516
 Frc consts  --     5.8162                 5.8279                 5.8528
 IR Inten    --    17.1724                11.5547                 4.8907
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.00  -0.02    -0.02  -0.02  -0.04     0.01   0.02   0.03
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     4   6     0.06   0.00  -0.02    -0.01   0.02  -0.03    -0.02   0.03  -0.04
     5   1    -0.38  -0.16  -0.13     0.58   0.21   0.15    -0.41  -0.14  -0.11
     6   1    -0.34   0.19   0.39    -0.34   0.15   0.34     0.25  -0.12  -0.25
     7   1    -0.38   0.16  -0.14     0.42  -0.15   0.11     0.57  -0.20   0.15
     8   1    -0.35  -0.19   0.39    -0.24  -0.11   0.24    -0.35  -0.16   0.35
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00  -0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    14   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    58                     59                     60
                     A                      A                      A
 Frequencies --  3164.2813              3165.9789              3186.3853
 Red. masses --     1.0788                 1.0782                 1.0773
 Frc consts  --     6.3641                 6.3673                 6.4446
 IR Inten    --    49.7591                12.7108                32.3536
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.03   0.00    -0.01  -0.07   0.01     0.00   0.01   0.00
     3   6     0.01  -0.07  -0.01     0.00   0.03   0.00     0.00   0.01   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.01     0.01  -0.01   0.02     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.01  -0.01  -0.01     0.00   0.01   0.01     0.00   0.00   0.00
    13   1    -0.14   0.90   0.09     0.05  -0.35  -0.04     0.02  -0.10  -0.01
    14   1     0.05   0.36  -0.04     0.14   0.89  -0.09    -0.02  -0.11   0.01
    15   6     0.01   0.00   0.01     0.00   0.00   0.00     0.03   0.03   0.04
    16   1    -0.08  -0.08  -0.10     0.05   0.05   0.06    -0.39  -0.35  -0.46
    17   6     0.00   0.00   0.00    -0.01   0.00  -0.01    -0.03   0.03  -0.04
    18   1     0.02  -0.02   0.03     0.10  -0.09   0.12     0.39  -0.35   0.46
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    61                     62                     63
                     A                      A                      A
 Frequencies --  3196.5652              3223.3832              3229.5005
 Red. masses --     1.0863                 1.0806                 1.0871
 Frc consts  --     6.5397                 6.6151                 6.6801
 IR Inten    --    59.1319                46.4060                82.8277
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   6     0.00   0.00   0.00     0.02  -0.03   0.04    -0.02   0.04  -0.04
    10   1    -0.01   0.02  -0.02    -0.23   0.40  -0.50     0.24  -0.43   0.54
    11   6     0.00   0.00   0.00    -0.02  -0.04  -0.04    -0.02  -0.03  -0.04
    12   1    -0.01  -0.02  -0.02     0.25   0.43   0.54     0.22   0.40   0.50
    13   1    -0.02   0.14   0.01     0.00   0.02   0.00     0.00   0.02   0.00
    14   1    -0.02  -0.14   0.01     0.00   0.01   0.00     0.00  -0.02   0.00
    15   6    -0.03  -0.03  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.38   0.35   0.45     0.00   0.00   0.00     0.01   0.01   0.01
    17   6    -0.03   0.03  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.38  -0.35   0.45     0.00   0.00   0.00     0.01  -0.01   0.01
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  6 and mass  12.00000
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  8 and mass  15.99491
 Atom    22 has atomic number  8 and mass  15.99491
 Atom    23 has atomic number  8 and mass  15.99491
 Molecular mass:   178.06299 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  1479.371212048.126782671.09320
           X            1.00000  -0.00001   0.00248
           Y            0.00001   1.00000  -0.00003
           Z           -0.00248   0.00003   1.00000
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.05855     0.04229     0.03243
 Rotational constants (GHZ):           1.21994     0.88117     0.67566
    1 imaginary frequencies ignored.
 Zero-point vibrational energy     486508.4 (Joules/Mol)
                                  116.27830 (Kcal/Mol)
 Warning -- explicit consideration of  14 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     87.80   178.44   200.46   240.89   315.13
          (Kelvin)            338.18   371.30   517.49   561.98   642.44
                              720.87   798.42   837.29   865.48   970.06
                             1004.37  1056.52  1110.18  1155.07  1179.56
                             1263.14  1283.68  1397.60  1405.74  1417.25
                             1434.50  1523.96  1530.57  1538.25  1577.38
                             1582.00  1585.27  1669.96  1679.72  1701.22
                             1724.88  1730.95  1738.73  1787.97  1876.33
                             1922.10  2002.21  2016.31  2027.25  2036.00
                             2075.06  2115.63  2221.56  2396.10  2433.31
                             3019.67  3131.01  4289.44  4322.06  4420.29
                             4422.15  4552.69  4555.13  4584.49  4599.14
                             4637.72  4646.53
 
 Zero-point correction=                           0.185301 (Hartree/Particle)
 Thermal correction to Energy=                    0.195300
 Thermal correction to Enthalpy=                  0.196244
 Thermal correction to Gibbs Free Energy=         0.149543
 Sum of electronic and zero-point Energies=              0.134882
 Sum of electronic and thermal Energies=                 0.144881
 Sum of electronic and thermal Enthalpies=               0.145825
 Sum of electronic and thermal Free Energies=            0.099124
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  122.552             39.237             98.289
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             41.438
 Rotational               0.889              2.981             30.471
 Vibrational            120.775             33.275             26.380
 Vibration     1          0.597              1.973              4.424
 Vibration     2          0.610              1.929              3.037
 Vibration     3          0.615              1.914              2.813
 Vibration     4          0.624              1.883              2.464
 Vibration     5          0.647              1.812              1.967
 Vibration     6          0.655              1.787              1.840
 Vibration     7          0.667              1.749              1.675
 Vibration     8          0.734              1.555              1.124
 Vibration     9          0.758              1.490              0.998
 Vibration    10          0.806              1.369              0.806
 Vibration    11          0.856              1.248              0.656
 Vibration    12          0.910              1.129              0.534
 Vibration    13          0.939              1.070              0.482
 Vibration    14          0.960              1.029              0.447
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.164035D-68        -68.785063       -158.383462
 Total V=0       0.280167D+17         16.447418         37.871579
 Vib (Bot)       0.172470D-82        -82.763287       -190.569511
 Vib (Bot)    1  0.338339D+01          0.529352          1.218877
 Vib (Bot)    2  0.164617D+01          0.216475          0.498452
 Vib (Bot)    3  0.145969D+01          0.164260          0.378223
 Vib (Bot)    4  0.120466D+01          0.080864          0.186197
 Vib (Bot)    5  0.903476D+00         -0.044083         -0.101505
 Vib (Bot)    6  0.836096D+00         -0.077744         -0.179011
 Vib (Bot)    7  0.753347D+00         -0.123005         -0.283229
 Vib (Bot)    8  0.509711D+00         -0.292676         -0.673911
 Vib (Bot)    9  0.459438D+00         -0.337773         -0.777751
 Vib (Bot)   10  0.385140D+00         -0.414382         -0.954149
 Vib (Bot)   11  0.327731D+00         -0.484483         -1.115562
 Vib (Bot)   12  0.281458D+00         -0.550586         -1.267772
 Vib (Bot)   13  0.261339D+00         -0.582795         -1.341936
 Vib (Bot)   14  0.247837D+00         -0.605835         -1.394986
 Vib (V=0)       0.294574D+03          2.469194          5.685529
 Vib (V=0)    1  0.392013D+01          0.593301          1.366125
 Vib (V=0)    2  0.222043D+01          0.346437          0.797701
 Vib (V=0)    3  0.204295D+01          0.310258          0.714394
 Vib (V=0)    4  0.180430D+01          0.256309          0.590174
 Vib (V=0)    5  0.153260D+01          0.185430          0.426968
 Vib (V=0)    6  0.147420D+01          0.168555          0.388112
 Vib (V=0)    7  0.140417D+01          0.147421          0.339450
 Vib (V=0)    8  0.121401D+01          0.084221          0.193926
 Vib (V=0)    9  0.117903D+01          0.071525          0.164693
 Vib (V=0)   10  0.113114D+01          0.053515          0.123222
 Vib (V=0)   11  0.109784D+01          0.040537          0.093341
 Vib (V=0)   12  0.107378D+01          0.030914          0.071181
 Vib (V=0)   13  0.106418D+01          0.027015          0.062204
 Vib (V=0)   14  0.105805D+01          0.024507          0.056430
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.933933D+08          7.970316         18.352330
 Rotational      0.101838D+07          6.007908         13.833719
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000009337   -0.000099613   -0.000084877
      2        6          -0.000003219   -0.000048025   -0.000085440
      3        6          -0.000070411   -0.000009641   -0.000067534
      4        6          -0.000044908    0.000075127   -0.000175910
      5        1          -0.000010823    0.000062517    0.000054367
      6        1           0.000021745    0.000008375    0.000008946
      7        1           0.000042747   -0.000053190    0.000101714
      8        1           0.000010268   -0.000029594   -0.000005368
      9        6          -0.000013104    0.000074045    0.000037569
     10        1          -0.000004428   -0.000077360    0.000056847
     11        6          -0.000075744   -0.000077796    0.000015884
     12        1           0.000043844    0.000106276    0.000089085
     13        1          -0.000023223    0.000120865    0.000047005
     14        1          -0.000004389    0.000002977    0.000042377
     15        6           0.000159904    0.000019486   -0.000013002
     16        1          -0.000056391    0.000048625    0.000054822
     17        6           0.000097731   -0.000061708   -0.000053482
     18        1          -0.000059489   -0.000050978    0.000050273
     19        6          -0.000055892    0.000054932   -0.000038672
     20        6          -0.000075342   -0.000007143   -0.000063482
     21        8          -0.000006867   -0.000033312    0.000012252
     22        8           0.000058719   -0.000095440    0.000012220
     23        8           0.000059934    0.000070574    0.000004405
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000175910 RMS     0.000062193

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000129004 RMS     0.000021410
 Search for a saddle point.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Swaping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.03624   0.00050   0.00165   0.00278   0.00356
     Eigenvalues ---    0.00392   0.00424   0.00700   0.00775   0.00784
     Eigenvalues ---    0.00866   0.00910   0.01025   0.01218   0.01312
     Eigenvalues ---    0.01372   0.01563   0.01608   0.01808   0.01809
     Eigenvalues ---    0.01961   0.02347   0.02682   0.02983   0.03106
     Eigenvalues ---    0.03695   0.03805   0.03860   0.04121   0.04300
     Eigenvalues ---    0.04366   0.05232   0.05590   0.06148   0.07667
     Eigenvalues ---    0.08187   0.09772   0.09852   0.10763   0.14962
     Eigenvalues ---    0.17924   0.19870   0.21876   0.24342   0.25229
     Eigenvalues ---    0.26139   0.27549   0.27797   0.29014   0.29210
     Eigenvalues ---    0.32172   0.32393   0.33676   0.33957   0.34298
     Eigenvalues ---    0.36127   0.36449   0.40714   0.44652   0.48287
     Eigenvalues ---    0.62645   0.94795   0.95498
 Eigenvectors required to have negative eigenvalues:
                          R5        R10       R24       R29       R11
   1                    0.36211   0.36211   0.21768   0.21764   0.16218
                          R6        R30       R25       D84       D96
   1                    0.16213   0.13652   0.13649   0.13090  -0.13086
 Angle between quadratic step and forces=  71.25 degrees.
 Linear search not attempted -- option 19 set.
 Iteration  1 RMS(Cart)=  0.00054648 RMS(Int)=  0.00000042
 Iteration  2 RMS(Cart)=  0.00000031 RMS(Int)=  0.00000021
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.81525  -0.00003   0.00000  -0.00001  -0.00001   2.81524
    R2        2.87657  -0.00003   0.00000  -0.00026  -0.00026   2.87632
    R3        2.12401   0.00003   0.00000   0.00008   0.00008   2.12409
    R4        2.12806  -0.00001   0.00000   0.00009   0.00009   2.12815
    R5        4.10091  -0.00003   0.00000   0.00055   0.00055   4.10145
    R6        4.58062  -0.00003   0.00000  -0.00094  -0.00094   4.57969
    R7        2.08296   0.00001   0.00000  -0.00001  -0.00001   2.08295
    R8        2.63527  -0.00004   0.00000  -0.00028  -0.00028   2.63499
    R9        2.81542  -0.00007   0.00000  -0.00018  -0.00018   2.81524
   R10        4.10087   0.00000   0.00000   0.00058   0.00058   4.10146
   R11        4.58055  -0.00003   0.00000  -0.00086  -0.00086   4.57969
   R12        2.08329  -0.00009   0.00000  -0.00035  -0.00035   2.08295
   R13        2.63539  -0.00009   0.00000  -0.00040  -0.00040   2.63499
   R14        2.12384   0.00007   0.00000   0.00024   0.00024   2.12409
   R15        2.12801   0.00000   0.00000   0.00013   0.00013   2.12815
   R16        4.56521  -0.00001   0.00000   0.00082   0.00082   4.56603
   R17        5.21295   0.00000   0.00000  -0.00099  -0.00099   5.21196
   R18        5.08490   0.00003   0.00000   0.00418   0.00418   5.08908
   R19        4.56459  -0.00002   0.00000   0.00144   0.00144   4.56603
   R20        5.20892   0.00000   0.00000   0.00303   0.00303   5.21195
   R21        5.08756   0.00002   0.00000   0.00153   0.00153   5.08908
   R22        2.06490  -0.00005   0.00000  -0.00022  -0.00022   2.06467
   R23        2.66490  -0.00002   0.00000  -0.00018  -0.00018   2.66472
   R24        4.83650  -0.00001   0.00000   0.00154   0.00154   4.83805
   R25        4.97906  -0.00001   0.00000   0.00053   0.00053   4.97959
   R26        2.81241  -0.00003   0.00000  -0.00014  -0.00014   2.81227
   R27        4.99767  -0.00001   0.00000  -0.00162  -0.00162   4.99605
   R28        2.06504  -0.00010   0.00000  -0.00037  -0.00037   2.06467
   R29        4.83675  -0.00003   0.00000   0.00129   0.00129   4.83805
   R30        4.97902  -0.00002   0.00000   0.00057   0.00057   4.97959
   R31        2.81232  -0.00001   0.00000  -0.00004  -0.00004   2.81227
   R32        4.99647  -0.00002   0.00000  -0.00042  -0.00042   4.99605
   R33        2.07780  -0.00003   0.00000  -0.00007  -0.00007   2.07773
   R34        2.63948  -0.00013   0.00000   0.00002   0.00002   2.63950
   R35        2.07780  -0.00003   0.00000  -0.00007  -0.00007   2.07773
   R36        2.66383   0.00001   0.00000  -0.00001  -0.00001   2.66382
   R37        2.30639   0.00009   0.00000   0.00008   0.00008   2.30648
   R38        2.66365   0.00005   0.00000   0.00017   0.00017   2.66382
   R39        2.30643   0.00007   0.00000   0.00005   0.00005   2.30648
    A1        1.98112  -0.00001   0.00000   0.00013   0.00013   1.98125
    A2        1.92401   0.00000   0.00000   0.00015   0.00015   1.92416
    A3        1.87314   0.00000   0.00000  -0.00015  -0.00015   1.87300
    A4        1.91970   0.00003   0.00000   0.00061   0.00061   1.92031
    A5        1.90526   0.00000   0.00000  -0.00012  -0.00012   1.90514
    A6        1.85574  -0.00002   0.00000  -0.00071  -0.00071   1.85503
    A7        1.74250   0.00000   0.00000  -0.00066  -0.00066   1.74184
    A8        2.20286  -0.00001   0.00000  -0.00053  -0.00053   2.20233
    A9        2.02244  -0.00002   0.00000  -0.00035  -0.00035   2.02209
   A10        2.08901  -0.00002   0.00000   0.00005   0.00005   2.08907
   A11        1.41600   0.00002   0.00000   0.00099   0.00099   1.41699
   A12        2.10253   0.00003   0.00000   0.00028   0.00028   2.10281
   A13        1.74258  -0.00001   0.00000  -0.00074  -0.00074   1.74184
   A14        2.20308  -0.00003   0.00000  -0.00075  -0.00075   2.20233
   A15        2.02235  -0.00003   0.00000  -0.00026  -0.00026   2.02209
   A16        2.08903   0.00000   0.00000   0.00003   0.00003   2.08907
   A17        1.41642   0.00003   0.00000   0.00057   0.00057   1.41699
   A18        2.10256   0.00002   0.00000   0.00025   0.00025   2.10281
   A19        1.98113   0.00000   0.00000   0.00013   0.00013   1.98125
   A20        1.91996   0.00000   0.00000   0.00035   0.00035   1.92031
   A21        1.90510   0.00001   0.00000   0.00004   0.00004   1.90514
   A22        1.92352   0.00002   0.00000   0.00064   0.00064   1.92416
   A23        1.87347  -0.00001   0.00000  -0.00047  -0.00047   1.87300
   A24        1.85581  -0.00002   0.00000  -0.00078  -0.00077   1.85503
   A25        1.86441  -0.00002   0.00000  -0.00003  -0.00003   1.86438
   A26        1.95542  -0.00002   0.00000  -0.00001  -0.00001   1.95541
   A27        2.19557   0.00000   0.00000  -0.00023  -0.00023   2.19533
   A28        0.84443   0.00002   0.00000  -0.00024  -0.00024   0.84420
   A29        1.86536  -0.00003   0.00000  -0.00098  -0.00098   1.86438
   A30        1.95682  -0.00003   0.00000  -0.00141  -0.00141   1.95541
   A31        2.19594  -0.00001   0.00000  -0.00061  -0.00061   2.19533
   A32        0.84458   0.00002   0.00000  -0.00039  -0.00039   0.84420
   A33        1.87534  -0.00001   0.00000  -0.00018  -0.00018   1.87516
   A34        1.73761   0.00001   0.00000   0.00054   0.00054   1.73816
   A35        2.19905  -0.00003   0.00000  -0.00028  -0.00028   2.19878
   A36        1.30343   0.00002   0.00000  -0.00012  -0.00012   1.30331
   A37        2.10112   0.00001   0.00000   0.00043   0.00043   2.10155
   A38        2.31645  -0.00001   0.00000  -0.00037  -0.00037   2.31608
   A39        1.56823  -0.00002   0.00000   0.00003   0.00003   1.56826
   A40        1.86717   0.00002   0.00000   0.00010   0.00010   1.86726
   A41        0.86246   0.00000   0.00000  -0.00017  -0.00017   0.86229
   A42        1.56405   0.00000   0.00000   0.00022   0.00022   1.56427
   A43        2.28546   0.00000   0.00000   0.00047   0.00047   2.28593
   A44        1.87494  -0.00001   0.00000   0.00023   0.00023   1.87516
   A45        1.73756   0.00001   0.00000   0.00060   0.00060   1.73816
   A46        2.19905  -0.00002   0.00000  -0.00027  -0.00027   2.19878
   A47        2.31609  -0.00003   0.00000  -0.00001  -0.00001   2.31608
   A48        1.56826  -0.00001   0.00000   0.00001   0.00001   1.56826
   A49        1.86719   0.00002   0.00000   0.00007   0.00007   1.86726
   A50        1.30373   0.00003   0.00000  -0.00042  -0.00042   1.30332
   A51        2.10138   0.00000   0.00000   0.00018   0.00018   2.10155
   A52        0.86254  -0.00002   0.00000  -0.00025  -0.00025   0.86229
   A53        1.56365   0.00001   0.00000   0.00062   0.00062   1.56427
   A54        2.28553  -0.00001   0.00000   0.00040   0.00040   2.28593
   A55        2.10727   0.00001   0.00000   0.00053   0.00053   2.10780
   A56        2.06135   0.00002   0.00000   0.00017   0.00017   2.06152
   A57        2.01885   0.00002   0.00000   0.00185   0.00185   2.02070
   A58        1.57335   0.00001   0.00000  -0.00002  -0.00002   1.57333
   A59        1.60220   0.00004   0.00000   0.00193   0.00193   1.60413
   A60        1.81864  -0.00001   0.00000   0.00001   0.00001   1.81865
   A61        2.10168  -0.00003   0.00000  -0.00040  -0.00040   2.10129
   A62        2.06141   0.00001   0.00000   0.00011   0.00011   2.06152
   A63        2.10724   0.00001   0.00000   0.00056   0.00056   2.10780
   A64        1.57335   0.00001   0.00000  -0.00002  -0.00002   1.57333
   A65        2.01900   0.00002   0.00000   0.00169   0.00169   2.02070
   A66        1.81886   0.00000   0.00000  -0.00021  -0.00021   1.81865
   A67        1.60245   0.00003   0.00000   0.00168   0.00168   1.60413
   A68        2.10168  -0.00002   0.00000  -0.00040  -0.00040   2.10129
   A69        1.61202   0.00000   0.00000  -0.00024  -0.00024   1.61178
   A70        1.90340  -0.00002   0.00000  -0.00011  -0.00011   1.90330
   A71        2.35348   0.00002   0.00000   0.00009   0.00009   2.35357
   A72        2.02630   0.00000   0.00000   0.00001   0.00001   2.02631
   A73        1.61238   0.00000   0.00000  -0.00060  -0.00060   1.61178
   A74        1.90343  -0.00002   0.00000  -0.00013  -0.00013   1.90330
   A75        2.35336   0.00002   0.00000   0.00022   0.00022   2.35357
   A76        2.02640   0.00000   0.00000  -0.00009  -0.00009   2.02631
   A77        0.85677   0.00001   0.00000   0.00020   0.00020   0.85697
   A78        1.76105   0.00000   0.00000  -0.00018  -0.00018   1.76086
   A79        1.76019   0.00001   0.00000   0.00067   0.00067   1.76086
   A80        1.88345   0.00000   0.00000   0.00006   0.00006   1.88351
    D1       -1.15112  -0.00002   0.00000  -0.00068  -0.00068  -1.15180
    D2       -1.24167  -0.00001   0.00000  -0.00015  -0.00015  -1.24182
    D3       -2.95577  -0.00002   0.00000  -0.00091  -0.00091  -2.95669
    D4        0.57479  -0.00001   0.00000  -0.00095  -0.00095   0.57385
    D5        1.01131   0.00001   0.00000   0.00034   0.00034   1.01165
    D6        0.92076   0.00002   0.00000   0.00087   0.00087   0.92163
    D7       -0.79335   0.00001   0.00000   0.00011   0.00011  -0.79324
    D8        2.73722   0.00002   0.00000   0.00007   0.00007   2.73730
    D9        3.02530  -0.00001   0.00000  -0.00051  -0.00051   3.02479
   D10        2.93475   0.00000   0.00000   0.00002   0.00002   2.93477
   D11        1.22065  -0.00001   0.00000  -0.00074  -0.00074   1.21991
   D12       -1.53197   0.00000   0.00000  -0.00077  -0.00077  -1.53274
   D13       -0.00050   0.00000   0.00000   0.00050   0.00050   0.00000
   D14        2.16383   0.00003   0.00000   0.00171   0.00171   2.16554
   D15       -2.08937   0.00001   0.00000   0.00099   0.00099  -2.08838
   D16       -2.16527  -0.00002   0.00000  -0.00027  -0.00027  -2.16554
   D17       -0.00094   0.00001   0.00000   0.00094   0.00094   0.00000
   D18        2.02904  -0.00001   0.00000   0.00023   0.00023   2.02927
   D19        2.08806  -0.00001   0.00000   0.00032   0.00032   2.08838
   D20       -2.03079   0.00002   0.00000   0.00152   0.00152  -2.02927
   D21       -0.00081   0.00000   0.00000   0.00081   0.00081   0.00000
   D22       -0.74027  -0.00001   0.00000  -0.00046  -0.00046  -0.74073
   D23       -1.30151  -0.00001   0.00000  -0.00060  -0.00060  -1.30211
   D24       -0.36360  -0.00001   0.00000  -0.00089  -0.00089  -0.36449
   D25        1.45729   0.00000   0.00000   0.00026   0.00026   1.45755
   D26        0.89604  -0.00001   0.00000   0.00012   0.00012   0.89616
   D27        1.83396   0.00000   0.00000  -0.00017  -0.00017   1.83378
   D28       -2.76519   0.00000   0.00000   0.00003   0.00003  -2.76516
   D29        2.95675  -0.00001   0.00000  -0.00011  -0.00011   2.95664
   D30       -2.38852   0.00000   0.00000  -0.00040  -0.00040  -2.38893
   D31        1.07191   0.00001   0.00000  -0.00029  -0.00029   1.07162
   D32       -0.87078  -0.00001   0.00000  -0.00056  -0.00056  -0.87133
   D33       -0.60028   0.00000   0.00000   0.00060   0.00060  -0.59968
   D34        2.71224  -0.00002   0.00000  -0.00119  -0.00119   2.71104
   D35        2.94834   0.00002   0.00000   0.00071   0.00071   2.94904
   D36       -0.02234   0.00000   0.00000  -0.00108  -0.00108  -0.02342
   D37        1.15186   0.00001   0.00000  -0.00006  -0.00006   1.15180
   D38       -1.01054  -0.00001   0.00000  -0.00111  -0.00111  -1.01165
   D39       -3.02453   0.00001   0.00000  -0.00026  -0.00026  -3.02479
   D40        1.24186   0.00001   0.00000  -0.00004  -0.00004   1.24182
   D41       -0.92054  -0.00001   0.00000  -0.00109  -0.00109  -0.92163
   D42       -2.93453   0.00001   0.00000  -0.00024  -0.00024  -2.93477
   D43        2.95660   0.00001   0.00000   0.00009   0.00009   2.95669
   D44        0.79420  -0.00001   0.00000  -0.00096  -0.00096   0.79324
   D45       -1.21980   0.00001   0.00000  -0.00011  -0.00011  -1.21991
   D46       -0.57407   0.00000   0.00000   0.00022   0.00022  -0.57385
   D47       -2.73646  -0.00001   0.00000  -0.00083  -0.00083  -2.73730
   D48        1.53273   0.00000   0.00000   0.00002   0.00002   1.53274
   D49       -1.07100  -0.00002   0.00000  -0.00062  -0.00062  -1.07162
   D50        0.87157   0.00000   0.00000  -0.00023  -0.00023   0.87134
   D51       -2.71237   0.00002   0.00000   0.00133   0.00133  -2.71104
   D52        0.60029   0.00000   0.00000  -0.00061  -0.00061   0.59968
   D53        0.02207   0.00000   0.00000   0.00135   0.00135   0.02342
   D54       -2.94845  -0.00002   0.00000  -0.00059  -0.00059  -2.94904
   D55       -1.45811   0.00000   0.00000   0.00057   0.00057  -1.45755
   D56       -0.89620  -0.00001   0.00000   0.00004   0.00004  -0.89616
   D57       -1.83513  -0.00001   0.00000   0.00134   0.00134  -1.83379
   D58        0.73929   0.00001   0.00000   0.00144   0.00144   0.74073
   D59        1.30120   0.00001   0.00000   0.00091   0.00091   1.30211
   D60        0.36227   0.00000   0.00000   0.00222   0.00222   0.36449
   D61        2.76438   0.00000   0.00000   0.00078   0.00078   2.76516
   D62       -2.95689  -0.00001   0.00000   0.00025   0.00025  -2.95664
   D63        2.38737  -0.00001   0.00000   0.00155   0.00155   2.38892
   D64        0.07021   0.00000   0.00000  -0.00015  -0.00015   0.07006
   D65       -0.93855   0.00000   0.00000   0.00010   0.00010  -0.93845
   D66       -0.32434   0.00001   0.00000  -0.00016  -0.00016  -0.32450
   D67       -3.01508  -0.00001   0.00000   0.00039   0.00039  -3.01469
   D68       -2.40087  -0.00001   0.00000   0.00013   0.00013  -2.40074
   D69       -0.06905   0.00000   0.00000  -0.00101  -0.00101  -0.07006
   D70        0.93862   0.00000   0.00000  -0.00017  -0.00017   0.93845
   D71        0.32506   0.00000   0.00000  -0.00056  -0.00056   0.32450
   D72        3.01455   0.00001   0.00000   0.00014   0.00014   3.01469
   D73        2.40099   0.00001   0.00000  -0.00025  -0.00025   2.40074
   D74        0.52592  -0.00001   0.00000  -0.00021  -0.00021   0.52572
   D75       -0.00055   0.00000   0.00000   0.00055   0.00055   0.00000
   D76        1.79243   0.00000   0.00000  -0.00027  -0.00027   1.79216
   D77       -0.00689   0.00000   0.00000   0.00073   0.00073  -0.00616
   D78        0.47194  -0.00002   0.00000   0.00021   0.00021   0.47214
   D79       -1.85281  -0.00001   0.00000  -0.00025  -0.00025  -1.85306
   D80       -1.79394   0.00002   0.00000   0.00178   0.00178  -1.79216
   D81       -0.00096   0.00001   0.00000   0.00096   0.00096   0.00000
   D82       -1.80028   0.00001   0.00000   0.00196   0.00196  -1.79832
   D83       -1.32145   0.00000   0.00000   0.00144   0.00144  -1.32001
   D84        2.63699   0.00000   0.00000   0.00098   0.00098   2.63797
   D85        0.00523   0.00001   0.00000   0.00092   0.00092   0.00616
   D86        1.79821   0.00000   0.00000   0.00010   0.00010   1.79831
   D87       -0.00111   0.00000   0.00000   0.00111   0.00111   0.00000
   D88        0.47772  -0.00001   0.00000   0.00058   0.00058   0.47830
   D89       -1.84703  -0.00001   0.00000   0.00013   0.00013  -1.84690
   D90       -0.47273   0.00002   0.00000   0.00058   0.00058  -0.47215
   D91        1.32025   0.00001   0.00000  -0.00024  -0.00024   1.32001
   D92       -0.47907   0.00001   0.00000   0.00076   0.00076  -0.47831
   D93       -0.00024   0.00000   0.00000   0.00024   0.00024   0.00000
   D94       -2.32498   0.00000   0.00000  -0.00022  -0.00022  -2.32520
   D95        1.85193   0.00002   0.00000   0.00113   0.00113   1.85305
   D96       -2.63828   0.00001   0.00000   0.00031   0.00031  -2.63797
   D97        1.84558   0.00001   0.00000   0.00131   0.00131   1.84690
   D98        2.32441  -0.00001   0.00000   0.00079   0.00079   2.32520
   D99       -0.00033   0.00000   0.00000   0.00033   0.00033   0.00000
   D100       0.00045   0.00001   0.00000  -0.00045  -0.00045   0.00000
   D101      -2.16838   0.00002   0.00000  -0.00054  -0.00054  -2.16892
   D102      -2.68003   0.00000   0.00000   0.00013   0.00013  -2.67990
   D103       1.43433   0.00001   0.00000   0.00003   0.00003   1.43436
   D104      -1.96494   0.00000   0.00000  -0.00078  -0.00078  -1.96572
   D105       2.14942   0.00001   0.00000  -0.00087  -0.00087   2.14854
   D106       0.38790   0.00000   0.00000   0.00034   0.00034   0.38824
   D107       1.93992   0.00000   0.00000  -0.00068  -0.00068   1.93924
   D108      -1.20385  -0.00001   0.00000  -0.00142  -0.00142  -1.20527
   D109       2.05068   0.00002   0.00000  -0.00008  -0.00008   2.05060
   D110      -2.68049   0.00001   0.00000  -0.00110  -0.00110  -2.68159
   D111       0.45893   0.00001   0.00000  -0.00184  -0.00184   0.45709
   D112      -1.56121   0.00001   0.00000   0.00029   0.00029  -1.56093
   D113      -0.00920   0.00000   0.00000  -0.00073  -0.00073  -0.00992
   D114       3.13022   0.00000   0.00000  -0.00147  -0.00147   3.12875
   D115       0.79531   0.00000   0.00000   0.00000   0.00000   0.79531
   D116       2.34733  -0.00001   0.00000  -0.00101  -0.00101   2.34632
   D117      -0.79644  -0.00001   0.00000  -0.00175  -0.00175  -0.79820
   D118       0.27406   0.00000   0.00000   0.00069   0.00069   0.27474
   D119       1.82608  -0.00001   0.00000  -0.00033  -0.00033   1.82575
   D120      -1.31770  -0.00001   0.00000  -0.00107  -0.00107  -1.31877
   D121      -0.52578   0.00002   0.00000   0.00007   0.00007  -0.52572
   D122       2.16923  -0.00001   0.00000  -0.00031  -0.00031   2.16892
   D123       0.00045   0.00001   0.00000  -0.00045  -0.00045   0.00000
   D124      -1.43445  -0.00002   0.00000   0.00008   0.00008  -1.43436
   D125       2.67996   0.00000   0.00000  -0.00006  -0.00006   2.67990
   D126      -2.14848   0.00000   0.00000  -0.00006  -0.00006  -2.14854
   D127       1.96592   0.00002   0.00000  -0.00020  -0.00020   1.96572
   D128      -0.38863   0.00001   0.00000   0.00039   0.00039  -0.38824
   D129      -1.93890   0.00000   0.00000  -0.00034  -0.00034  -1.93924
   D130       1.20498   0.00000   0.00000   0.00029   0.00029   1.20527
   D131       1.56003   0.00001   0.00000   0.00089   0.00089   1.56092
   D132       0.00976   0.00000   0.00000   0.00017   0.00017   0.00992
   D133      -3.12955   0.00000   0.00000   0.00080   0.00080  -3.12875
   D134      -2.05137  -0.00001   0.00000   0.00077   0.00077  -2.05060
   D135       2.68155  -0.00001   0.00000   0.00004   0.00004   2.68159
   D136      -0.45775  -0.00001   0.00000   0.00067   0.00067  -0.45709
   D137      -0.79594   0.00003   0.00000   0.00062   0.00062  -0.79531
   D138      -2.34621   0.00002   0.00000  -0.00010  -0.00010  -2.34631
   D139       0.79767   0.00002   0.00000   0.00053   0.00053   0.79820
   D140      -0.27534   0.00000   0.00000   0.00059   0.00059  -0.27475
   D141      -1.82561   0.00000   0.00000  -0.00013  -0.00013  -1.82575
   D142       1.31827   0.00000   0.00000   0.00050   0.00050   1.31877
   D143      -0.00021   0.00001   0.00000   0.00021   0.00021   0.00000
   D144       0.87199   0.00000   0.00000   0.00019   0.00019   0.87218
   D145       1.21257   0.00000   0.00000   0.00033   0.00033   1.21290
   D146       2.97103   0.00003   0.00000   0.00209   0.00209   2.97312
   D147      -0.87244   0.00000   0.00000   0.00026   0.00026  -0.87218
   D148      -0.00024   0.00000   0.00000   0.00024   0.00024   0.00000
   D149       0.34034  -0.00001   0.00000   0.00038   0.00038   0.34072
   D150       2.09880   0.00002   0.00000   0.00214   0.00214   2.10094
   D151      -1.21329   0.00001   0.00000   0.00039   0.00039  -1.21290
   D152      -0.34109   0.00000   0.00000   0.00036   0.00036  -0.34072
   D153      -0.00051   0.00000   0.00000   0.00050   0.00050   0.00000
   D154       1.75795   0.00003   0.00000   0.00227   0.00227   1.76022
   D155      -2.97130  -0.00002   0.00000  -0.00182  -0.00182  -2.97312
   D156      -2.09910  -0.00003   0.00000  -0.00184  -0.00184  -2.10094
   D157      -1.75852  -0.00003   0.00000  -0.00170  -0.00170  -1.76022
   D158      -0.00006   0.00000   0.00000   0.00006   0.00006   0.00000
   D159       1.08261  -0.00001   0.00000  -0.00001  -0.00001   1.08260
   D160      -0.01551   0.00000   0.00000  -0.00062  -0.00062  -0.01613
   D161      -2.06079  -0.00001   0.00000  -0.00051  -0.00051  -2.06130
   D162       3.12428   0.00000   0.00000  -0.00112  -0.00112   3.12316
   D163      -1.08371   0.00001   0.00000   0.00111   0.00111  -1.08260
   D164       0.01530   0.00000   0.00000   0.00083   0.00083   0.01613
   D165       2.05960   0.00001   0.00000   0.00170   0.00170   2.06130
   D166      -3.12457   0.00000   0.00000   0.00142   0.00142  -3.12316
         Item               Value     Threshold  Converged?
 Maximum Force            0.000129     0.000450     YES
 RMS     Force            0.000021     0.000300     YES
 Maximum Displacement     0.003392     0.001800     NO 
 RMS     Displacement     0.000546     0.001200     YES
 Predicted change in Energy=-7.936104D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

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 LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY.
 Job cpu time:  0 days  0 hours  0 minutes  4.6 seconds.
 File lengths (MBytes):  RWF=     40 Int=      0 D2E=      0 Chk=      5 Scr=      1
 Normal termination of Gaussian 09 at Wed Mar 13 15:21:09 2013.