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 *******************************************************************************
                             AM1 CALCULATION RESULTS
 *******************************************************************************
 *                             AMPAC Version 4.0
 *                                Presented by:
 *
 *                           Semichem, Inc.
 *                           12715 West 66th Terrace
 *                           Shawnee, KS  66216
 *                           (913) 268-3271
 *                           (913) 268-3445 (fax)
 *
 *  STEP1    - 2-D GRID CALCULATION TO BE PERFORMED
 *  PRECISE  - OPTIMIZATION CRITERIA TO BE INCREASED BY 10 TIMES,
 *           -     S.C.F.   CRITERIA BY 100 TIMES,
 *           - AND USE ACCURATE FINITE DIFFERENCE FORMULA  IN HESSIAN
 *  NOINTER  - INTERATOMIC DISTANCES NOT TO BE PRINTED
 *   T=      - A TIME OF200000.0 SECONDS REQUESTED
 *
 *                 CHARGE ON SYSTEM =  0
 *
 *  AM1      - THE AM1 HAMILTONIAN TO BE USED
 *******************************************************************************
 AM1 CHARGE=0 PRECISE T=200000 NOINTER STEP1=1.0 STEP2=1.0
       symmetrisch hexaheliceen
       1,16 dibroom, switch naar spiegelbeeld van dbrhexsym1 TS
    ATOM    CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE
   NUMBER   SYMBOL     (ANGSTROMS)     (DEGREES)     (DEGREES)
    (I)                   NA:I          NB:NA:I      NC:NB:NA:I   NA  NB  NC
      1     C 
      2     C          1.44402 *                                   1
      3     C          1.42016 *      116.70638 *                  1   2
      4     C          1.44415 *      124.45421 *   160.55038 *    1   2   3
      5     C          1.45031 *      129.03122 *   -33.00048      2   1   4
      6     C          1.41447 *      116.74531 *   -19.86550 *    2   1   3
      7     C          1.41569 *      125.55119 *   -58.36854 *    5   2   1
      8     C          1.42183 *      117.49397 *   132.40296 *    5   2   1
      9     Br         1.87271 *      119.92079 *   -24.03611 *    7   5   2
     10     C          1.38851 *      120.11518 *   168.99703 *    7   5   2
     11     C          1.43573 *      118.32359 *    22.95918 *    8   5   2
     12     C          1.41106 *      119.67980 *  -166.45759 *    8   5   2
     13     C          1.38162 *      119.86757 *    -9.53025 *   12   8   5
     14     H          1.10114 *      120.53779 *  -176.68088 *   10   7   5
     15     C          1.36065 *      119.24756 *     4.95499 *   11   8   5
     16     H          1.09930 *      118.54704 *   179.45617 *   11   8   5
     17     H          1.09945 *      120.79851 *   177.88804 *   13  12   8
     18     H          1.09991 *      119.18417 *   172.79802 *   12   8   5
     19     H          1.10014 *      121.56873 *   169.09990 *   15  11   8
     20     C          1.42267 *      119.70162 *    30.68475 *    6   2   1
     21     C          1.36483 *      119.12206 *   -15.85773 *   20   6   2
     22     H          1.09933 *      118.94960 *   165.05149 *   20   6   2
     23     H          1.09948 *      121.80691 *   177.62582 *   21  20   6
     24     C          1.42887 *      121.06519 *   162.33556 *    3   1   2
     25     C          1.36541 *      119.02093 *   -18.42767 *   24   3   1
     26     H          1.09959 *      118.88609 *   168.65927 *   24   3   1
     27     C          1.41377 *      116.82186 *  -136.21677 *    4   1   2
     28     H          1.09923 *      121.92950 *  -168.73969 *   25  24   3
     29     C          1.43526 *      119.17268 *   143.38422 *   27   4   1
     30     C          1.44856 *      129.04971 *    33.00000      4   1   2
     31     C          1.41655 *      124.49931 *    59.74777 *   30   4   1
     32     C          1.42020 *      117.88555 *  -132.92511 *   30   4   1
     33     Br         1.87691 *      119.60963 *    22.65713 *   31  30   4
     34     C          1.38799 *      119.95303 *  -170.84109 *   31  30   4
     35     C          1.43629 *      118.11629 *   -21.71185 *   32  30   4
     36     C          1.41118 *      119.45624 *   168.18095 *   32  30   4
     37     C          1.38193 *      119.83481 *     9.73890 *   36  32  30
     38     H          1.10108 *      120.60604 *   176.91816 *   34  31  30
     39     H          1.09922 *      118.55626 *   179.57898 *   35  32  30
     40     H          1.09954 *      120.71229 *  -178.09540 *   37  36  32
     41     H          1.09985 *      119.21370 *  -172.73966 *   36  32  30
     42     H          1.10013 *      117.85124 *  -172.59841 *   29  27   4

          CARTESIAN COORDINATES 
    NO.       ATOM         X         Y         Z
     1         6        0.0000    0.0000    0.0000
     2         6        1.4440    0.0000    0.0000
     3         6       -0.6382    1.2687    0.0000
     4         6       -0.8170   -1.1229   -0.3965
     5         6        2.3573   -1.0952    0.2640
     6         6        2.0806    1.1880   -0.4292
     7         6        2.4065   -1.8569    1.4563
     8         6        3.4314   -1.2885   -0.6475
     9        35        1.7655   -1.1276    3.0577
    10         6        3.1624   -3.0204    1.5091
    11         6        3.8601   -0.1719   -1.4416
    12         6        4.1721   -2.4889   -0.6101
    13         6        3.9847   -3.3809    0.4282
    14         1        3.1625   -3.6469    2.4146
    15         6        3.3008    1.0499   -1.2276
    16         1        4.6961   -0.3148   -2.1410
    17         1        4.5282   -4.3363    0.4546
    18         1        4.9209   -2.6817   -1.3924
    19         1        3.7166    1.9613   -1.6822
    20         6        1.4488    2.4441   -0.2126
    21         6        0.1205    2.4744    0.1000
    22         1        2.0425    3.3634   -0.3169
    23         1       -0.4031    3.4172    0.3140
    24         6       -2.0114    1.4032   -0.3714
    25         6       -2.6072    0.3999   -1.0806
    26         1       -2.5220    2.3583   -0.1813
    27         6       -1.9290   -0.8423   -1.2232
    28         1       -3.5949    0.5246   -1.5465
    29         6       -2.2905   -1.7769   -2.2507
    30         6       -0.5554   -2.5397   -0.2471
    31         6       -0.3487   -3.1910    0.9938
    32         6       -0.7706   -3.3774   -1.3736
    33        35       -1.0098   -2.4150    2.5698
    34         6        0.0816   -4.5103    1.0208
    35         6       -1.6518   -2.9092   -2.4067
    36         6       -0.2953   -4.7059   -1.3514
    37         6        0.1906   -5.2427   -0.1743
    38         1        0.2942   -5.0111    1.9781
    39         1       -1.8181   -3.5487   -3.2851
    40         1        0.5932   -6.2655   -0.1477
    41         1       -0.3561   -5.3131   -2.2664
    42         1       -3.0782   -1.4820   -2.9598
          SINGLET STATE CALCULATION
          RHF CALCULATION, No. OF DOUBLY OCCUPIED LEVELS = 66
  
        **  REFERENCES TO PARAMETERS  **
  
  H  (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)          
  C  (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)          
 Br  (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988).           
  
   FIRST VARIABLE   SECOND VARIABLE   FUNCTION
 USE 2-POINT FORMULA IN INTEGRAL DERIVATIVES WITH STEP  0.00002000
 STANDARD DEVIATION ON ENERGY   (KCAL)        0.000001505
 STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD)  0.0000822 0.0002632 0.0002994
 :       -38.00048        28.00000   187.590545
 :       -38.00048        29.00000   187.638800
 :       -38.00048        30.00000   187.686856
 :       -38.00048        31.00000   187.734317
 :       -38.00048        32.00000   187.780770
 :       -38.00048        33.00000   187.825761
 :       -38.00048        34.00000   187.868985
 :       -38.00048        35.00000   187.910028
 :       -38.00048        36.00000   187.948671
 :       -38.00048        37.00000   187.984657
 :       -38.00048        38.00000   188.018061
 :       -37.00048        38.00000   187.984644
 :       -37.00048        37.00000   187.963317
 :       -37.00048        36.00000   187.939675
 :       -37.00048        35.00000   187.910981
 :       -37.00048        34.00000   187.880965
 :       -37.00048        33.00000   187.848381
 :       -37.00048        32.00000   187.813475
 :       -37.00048        31.00000   187.776558
 :       -37.00048        30.00000   187.738113
 :       -37.00048        29.00000   187.698521
 :       -37.00048        28.00000   187.658219
 :       -36.00048        28.00000   187.727444
 :       -36.00048        29.00000   187.758888
 :       -36.00048        30.00000   187.789440
 :       -36.00048        31.00000   187.818281
 :       -36.00048        32.00000   187.845022
 :       -36.00048        33.00000   187.869319
 :       -36.00048        34.00000   187.890906
 :       -36.00048        35.00000   187.909609
 :       -36.00048        36.00000   187.925393
 :       -36.00048        37.00000   187.938322
 :       -36.00048        38.00000   187.948631
 :       -35.00048        38.00000   187.909999
 :       -35.00048        37.00000   187.911013
 :       -35.00048        36.00000   187.909600
 :       -35.00048        35.00000   187.906697
 :       -35.00048        34.00000   187.898372
 :       -35.00048        33.00000   187.888122
 :       -35.00048        32.00000   187.874945
 :       -35.00048        31.00000   187.858824
 :       -35.00048        30.00000   187.840134
 :       -35.00048        29.00000   187.819192
 :       -35.00048        28.00000   187.796419
 :       -34.00048        28.00000   187.865649
 :       -34.00048        29.00000   187.878770
 :       -34.00048        30.00000   187.889493
 :       -34.00048        31.00000   187.897486
 :       -34.00048        32.00000   187.902474
 :       -34.00048        33.00000   187.904298
 :       -34.00048        34.00000   187.902892
 :       -34.00048        35.00000   187.898352
 :       -34.00048        36.00000   187.890929
 :       -34.00048        37.00000   187.880980
 :       -34.00048        38.00000   187.869084
 :       -33.00048        38.00000   187.825777
 :       -33.00048        37.00000   187.849458
 :       -33.00048        36.00000   187.869637
 :       -33.00048        35.00000   187.888142
 :       -33.00048        34.00000   187.906025
 :       -33.00048        33.00000   187.917646
 :       -33.00048        32.00000   187.928742
 :       -33.00048        31.00000   187.933847
 :       -33.00048        30.00000   187.936873
 :       -33.00048        29.00000   187.937022
 :       -33.00048        28.00000   187.934000
 :       -32.00048        28.00000   188.000794
 :       -32.00048        29.00000   187.992909
 :       -32.00048        30.00000   187.981745
 :       -32.00048        31.00000   187.967050
 :       -32.00048        32.00000   187.948870
 :       -32.00048        33.00000   187.927264
 :       -32.00048        34.00000   187.902498
 :       -32.00048        35.00000   187.874931
 :       -32.00048        36.00000   187.845157
 :       -32.00048        37.00000   187.813571
 :       -32.00048        38.00000   187.780802
 :       -31.00048        38.00000   187.734367
 :       -31.00048        37.00000   187.776575
 :       -31.00048        36.00000   187.819658
 :       -31.00048        35.00000   187.858823
 :       -31.00048        34.00000   187.897892
 :       -31.00048        33.00000   187.933759
 :       -31.00048        32.00000   187.968911
 :       -31.00048        31.00000   187.997096
 :       -31.00048        30.00000   188.023449
 :       -31.00048        29.00000   188.046214
 :       -31.00048        28.00000   188.065367
 :       -30.00048        28.00000   188.127154
 :       -30.00048        29.00000   188.096344
 :       -30.00048        30.00000   188.061764
 :       -30.00048        31.00000   188.023479
 :       -30.00048        32.00000   187.981735
 :       -30.00048        33.00000   187.937011
 :       -30.00048        34.00000   187.889636
 :       -30.00048        35.00000   187.840276
 :       -30.00048        36.00000   187.789596
 :       -30.00048        37.00000   187.738284
 :       -30.00048        38.00000   187.687023
 :       -29.00048        38.00000   187.638852
 :       -29.00048        37.00000   187.698562
 :       -29.00048        36.00000   187.758932
 :       -29.00048        35.00000   187.819219
 :       -29.00048        34.00000   187.879891
 :       -29.00048        33.00000   187.936948
 :       -29.00048        32.00000   187.992988
 :       -29.00048        31.00000   188.046298
 :       -29.00048        30.00000   188.096526
 :       -29.00048        29.00000   188.146091
 :       -29.00048        28.00000   188.185498
 :       -28.00048        28.00000   188.240101
 :       -28.00048        29.00000   188.185488
 :       -28.00048        30.00000   188.127123
 :       -28.00048        31.00000   188.065492
 :       -28.00048        32.00000   188.000941
 :       -28.00048        33.00000   187.934140
 :       -28.00048        34.00000   187.865692
 :       -28.00048        35.00000   187.796566
 :       -28.00048        36.00000   187.727220
 :       -28.00048        37.00000   187.658371
 :       -28.00048        38.00000   187.590751

          HORIZONTAL: VARYING SECOND PARAMETER,
          VERTICAL:   VARYING FIRST PARAMETER
          WHOLE OF GRID, SUITABLE FOR PLOTTING

 187.59 187.66 187.73 187.80 187.87 187.93 188.00 188.07 188.13 188.19 188.24
 187.64 187.70 187.76 187.82 187.88 187.94 187.99 188.05 188.10 188.15 188.19
 187.69 187.74 187.79 187.84 187.89 187.94 187.98 188.02 188.06 188.10 188.13
 187.73 187.78 187.82 187.86 187.90 187.93 187.97 188.00 188.02 188.05 188.07
 187.78 187.81 187.85 187.87 187.90 187.93 187.95 187.97 187.98 187.99 188.00
 187.83 187.85 187.87 187.89 187.90 187.92 187.93 187.93 187.94 187.94 187.93
 187.87 187.88 187.89 187.90 187.90 187.91 187.90 187.90 187.89 187.88 187.87
 187.91 187.91 187.91 187.91 187.90 187.89 187.87 187.86 187.84 187.82 187.80
 187.95 187.94 187.93 187.91 187.89 187.87 187.85 187.82 187.79 187.76 187.73
 187.98 187.96 187.94 187.91 187.88 187.85 187.81 187.78 187.74 187.70 187.66
 188.02 187.98 187.95 187.91 187.87 187.83 187.78 187.73 187.69 187.64 187.59
 FULL COMPUTATION TIME :154752.266 SECONDS
Modified: Wed Feb 7 17:00:00 1996 GMT
Page accessed 3888 times since Sat Apr 17 22:01:44 1999 GMT