$coord
   -6.50406230661783     -1.35389802852651       .75204992534664      c
   -5.98387427145810      1.07734540500054      -.19089573575260      n
   -7.48174526404237      2.25325691317410      -.38412694667904      h
   -3.67790790577679      2.10889316273494      -.81008131010999      c
   -1.64772700980684       .44509923903727      -.56019520686366      n
   -1.96849109967660     -1.95026052645513       .40258092794380      c
    -.24652177456567     -3.04810640073629       .57452910465319      h
   -4.25020020773739     -2.89128596318530      1.05455457172660      c
   -4.45066381910210     -4.78333972126660      1.79617932110167      h
   -8.67463485211042     -1.97228076401026      1.24173207916418      o
   -3.42308098267725      4.30217561551596     -1.50332520193563      o
    3.83699603485333      4.54951273431974       .46641544174292      o
    2.76210873687093      6.01824506461270       .38732893668851      h
     .86277434528940      1.43868589198967     -1.21100131497543      c
     .51614337557912      2.99198951261389     -2.52049621797306      h
    2.36194894379647      2.39592661073249      1.09370834412056      c
    1.13078211003349      2.78426462502114      2.70664863620947      h
    4.24167370598485       .24665865536677      1.57869434204328      c
    4.69833228827905      -.75805952252818     -1.10253024280207      c
    2.31785473787658      -.47417439598320     -2.37588937756363      o
    6.43881685102982       .99437982528322      2.85870471564487      o
    5.54915401756920     -3.49602762444561     -1.26673049452467      c
    3.66863011029640     -5.22290114189541      -.43228551665135      o
    3.33563380459424     -1.22761823562706      2.70999581724261      h
    6.12634406792179       .43981227111966     -2.01721480429349      h
    6.13692381445264     -3.93271550358192     -3.20365185727926      h
    7.19233733297203     -3.73382641030085      -.03937601432590      h
    6.79528037765226      2.70828376465707      2.31843870641232      h
    2.47917396864177     -5.42139448778907     -1.79807014587575      h
$intdef
# definitions of internal coordinates
   1 k  1.0000000000000 stre    3    2           val=   1.93268
   2 k  1.0000000000000 bend    3    4    2      val=   -.73884
       -1.0000000000000 bend    3    1    2
   3 k  1.0000000000000 outp    3    4    1    2 val=    .28739
   4 k  1.0000000000000 stre    7    6           val=   2.06215
   5 k  1.0000000000000 bend    7    8    6      val=   3.41800
       -1.0000000000000 bend    7    5    6
   6 k  1.0000000000000 outp    7    8    5    6 val=    .85717
   7 k  1.0000000000000 stre    9    8           val=   2.05697
   8 k  1.0000000000000 bend    9    6    8      val=   1.52849
       -1.0000000000000 bend    9    1    8
   9 k  1.0000000000000 outp    9    6    1    8 val=   -.26065
  10 k  1.0000000000000 stre   10    1           val=   2.34142
  11 k  1.0000000000000 bend   10    8    1      val=   3.15874
       -1.0000000000000 bend   10    2    1
  12 k  1.0000000000000 outp   10    8    2    1 val=    .07496
  13 k  1.0000000000000 stre   11    4           val=   2.33481
  14 k  1.0000000000000 bend   11    2    4      val=   -.22740
       -1.0000000000000 bend   11    5    4
  15 k  1.0000000000000 outp   11    2    5    4 val=    .30686
  16 k  1.0000000000000 stre   13   12           val=   1.84779
  17 k  1.0000000000000 bend   13   16   12      val= 107.58991
  18 k  1.0000000000000 tors   13   12   16   14 val=  39.13424
        1.0000000000000 tors   13   12   16   18
  19 k  1.0000000000000 stre   15   14           val=   2.07703
  20 k  2.0000000000000 bend   15    5   14      val=  -2.09744
       -1.0000000000000 bend   15   16   14
       -1.0000000000000 bend   15   20   14
  21 k  1.0000000000000 bend   15   16   14      val=  -1.16899
       -1.0000000000000 bend   15   20   14
  22 k  1.0000000000000 stre   17   16           val=   2.08017
  23 k  2.0000000000000 bend   17   12   16      val=   -.88156
       -1.0000000000000 bend   17   14   16
       -1.0000000000000 bend   17   18   16
  24 k  1.0000000000000 bend   17   14   16      val=   -.23484
       -1.0000000000000 bend   17   18   16
  25 k  1.0000000000000 stre   24   18           val=   2.07872
  26 k  2.0000000000000 bend   24   21   18      val=  -1.84540
       -1.0000000000000 bend   24   16   18
       -1.0000000000000 bend   24   19   18
  27 k  1.0000000000000 bend   24   16   18      val=    .60947
       -1.0000000000000 bend   24   19   18
  28 k  1.0000000000000 stre   25   19           val=   2.09647
  29 k  2.0000000000000 bend   25   20   19      val=    .37888
       -1.0000000000000 bend   25   22   19
       -1.0000000000000 bend   25   18   19
  30 k  1.0000000000000 bend   25   22   19      val=   -.17775
       -1.0000000000000 bend   25   18   19
  31 k  1.0000000000000 stre   27   22           val=   2.07968
  32 k  1.0000000000000 stre   26   22           val=   2.08828
  33 k  1.0000000000000 bend   27   26   22      val= 108.37616
  34 k  1.0000000000000 bend   27   19   22      val=  -1.35379
       -1.0000000000000 bend   26   19   22
        1.0000000000000 bend   27   23   22
       -1.0000000000000 bend   26   23   22
  35 k  1.0000000000000 bend   27   19   22      val=    .24780
        1.0000000000000 bend   26   19   22
       -1.0000000000000 bend   27   23   22
       -1.0000000000000 bend   26   23   22
  36 k  1.0000000000000 bend   27   19   22      val=    .86376
       -1.0000000000000 bend   26   19   22
       -1.0000000000000 bend   27   23   22
        1.0000000000000 bend   26   23   22
  37 k  1.0000000000000 stre   28   21           val=   1.85509
  38 k  1.0000000000000 bend   28   18   21      val= 106.20841
  39 k  1.0000000000000 tors   28   21   18   16 val=   8.71144
        1.0000000000000 tors   28   21   18   19
  40 k  1.0000000000000 stre   29   23           val=   1.84871
  41 k  1.0000000000000 bend   29   22   23      val= 106.39640
  42 k  1.0000000000000 tors   29   23   22   19 val=  66.91786
  43 k  1.0000000000000 stre   12   16           val=   2.73961
  44 k  1.0000000000000 bend   12   14   16      val=  -2.07635
       -1.0000000000000 bend   12   18   16
  45 k  1.0000000000000 outp   12   14   18   16 val= -57.84918
  46 k  1.0000000000000 stre   21   18           val=   2.70780
  47 k  1.0000000000000 bend   21   16   18      val=   -.30772
       -1.0000000000000 bend   21   19   18
  48 k  1.0000000000000 outp   21   16   19   18 val= -49.03078
  49 k  1.0000000000000 stre   23   22           val=   2.73080
  50 k  1.0000000000000 bend   23   19   22      val= 112.55109
  51 k  1.0000000000000 tors   23   22   19   18 val=    .98574
        1.0000000000000 tors   23   22   19   20
  52 k  1.0000000000000 stre   22   19           val=   2.90434
  53 k  1.0000000000000 bend   22   18   19      val=   3.65225
       -1.0000000000000 bend   22   20   19
  54 k  1.0000000000000 outp   22   18   20   19 val=  52.45241
  55 k  1.0000000000000 stre    5    6           val=   2.63295
  56 k  1.0000000000000 stre    6    8           val=   2.57963
  57 k  1.0000000000000 stre    8    1           val=   2.77052
  58 k  1.0000000000000 stre    1    2           val=   2.69807
  59 k  1.0000000000000 stre    2    4           val=   2.64249
  60 k  1.0000000000000 stre    4    5           val=   2.69437
  61 k  -.5000000000000 bend    5    8    6      val=  -2.17201
        -.5000000000000 bend    6    1    8
        1.0000000000000 bend    8    2    1
        -.5000000000000 bend    1    4    2
        -.5000000000000 bend    2    5    4
        1.0000000000000 bend    4    6    5
  62 k   .8660254037844 bend    5    8    6      val=   4.64073
        -.8660254037844 bend    6    1    8
         .0000000000000 bend    8    2    1
         .8660254037844 bend    1    4    2
        -.8660254037844 bend    2    5    4
         .0000000000000 bend    4    6    5
  63 k -1.0000000000000 bend    5    8    6      val=   3.42933
        1.0000000000000 bend    6    1    8
       -1.0000000000000 bend    8    2    1
        1.0000000000000 bend    1    4    2
       -1.0000000000000 bend    2    5    4
        1.0000000000000 bend    4    6    5
  64 k  -.5000000000000 tors    6    8    1    2 val=   -.19185
        -.5000000000000 tors    8    1    2    4
        1.0000000000000 tors    1    2    4    5
        -.5000000000000 tors    2    4    5    6
        -.5000000000000 tors    4    5    6    8
        1.0000000000000 tors    5    6    8    1
  65 k   .8660254037844 tors    6    8    1    2 val=   1.39113
        -.8660254037844 tors    8    1    2    4
         .0000000000000 tors    1    2    4    5
         .8660254037844 tors    2    4    5    6
        -.8660254037844 tors    4    5    6    8
         .0000000000000 tors    5    6    8    1
  66 k -1.0000000000000 tors    6    8    1    2 val=    .72000
        1.0000000000000 tors    8    1    2    4
       -1.0000000000000 tors    1    2    4    5
        1.0000000000000 tors    2    4    5    6
       -1.0000000000000 tors    4    5    6    8
        1.0000000000000 tors    5    6    8    1
  67 k  1.0000000000000 bend    6   14    5      val=   1.07672
       -1.0000000000000 bend    4   14    5
  68 k  1.0000000000000 outp   14    6    4    5 val=   3.00090
  69 k  1.0000000000000 tors    6    5   14   16 val=  89.55064
        1.0000000000000 tors    6    5   14   20
        1.0000000000000 tors    4    5   14   16
        1.0000000000000 tors    4    5   14   20
  70 k  1.0000000000000 stre   14   16           val=   2.95211
  71 k  1.0000000000000 stre   16   18           val=   2.96206
  72 k  1.0000000000000 stre   18   19           val=   2.93201
  73 k  1.0000000000000 stre   19   20           val=   2.75543
  74 k  1.0000000000000 stre   20   14           val=   2.74457
  75 k  -.8090169943749 bend   14   18   16      val=   -.26197
         .3090169943749 bend   16   19   18
         .3090169943750 bend   18   20   19
        -.8090169943750 bend   19   14   20
        1.0000000000000 bend   20   16   14
  76 k   .5877852522925 bend   14   18   16      val=   -.43743
        -.9510565162952 bend   16   19   18
         .9510565162952 bend   18   20   19
        -.5877852522925 bend   19   14   20
         .0000000000000 bend   20   16   14
  77 k  -.8090169943749 tors   18   19   20   14 val= -25.78367
         .3090169943749 tors   19   20   14   16
         .3090169943750 tors   20   14   16   18
        -.8090169943750 tors   14   16   18   19
        1.0000000000000 tors   16   18   19   20
  78 k   .5877852522925 tors   18   19   20   14 val=  10.07161
        -.9510565162952 tors   19   20   14   16
         .9510565162952 tors   20   14   16   18
        -.5877852522925 tors   14   16   18   19
         .0000000000000 tors   16   18   19   20
  79 k  1.0000000000000 bend   16    5   14      val=   3.59283
       -1.0000000000000 bend   20    5   14
  80 k  1.0000000000000 outp    5   16   20   14 val= -51.24158
  81 k  1.0000000000000 stre    5   14           val=   2.78180
$end
