78
XYZ file                                                                        
C          1.293650    -0.688460    -2.341993   # 00001
C          1.701270    -1.391516     0.028288   # 00002
C          1.006508    -1.490107    -1.239426   # 00003
C         -0.305879    -1.926269    -1.313261   # 00004
C          2.756260    -0.478789     0.151812   # 00005
C          2.982345     0.361810    -0.938206   # 00006
C          2.143836     0.409430    -2.086827   # 00007
C         -0.883429    -1.222798    -2.367190   # 00008
C          0.084360    -0.401896    -2.988431   # 00009
C         -1.036005    -2.327019    -0.200813   # 00010
C         -0.294626    -2.442831     1.023248   # 00011
C          1.022234    -1.910810     1.176430   # 00012
C          1.562029    -1.467790     2.488507   # 00013
C          2.685711    -0.630076     2.614335   # 00014
C          3.315391    -0.095503     1.448791   # 00015
C         -0.231489     0.849622    -3.566057   # 00016
C          0.666862     1.918638    -3.477336   # 00017
C          1.896263     1.653207    -2.758624   # 00018
C         -2.415039    -1.942271    -0.182641   # 00019
C         -3.032707    -1.248300    -1.269061   # 00020
C         -2.231697    -0.794935    -2.386775   # 00021
C         -1.581773     1.216292    -3.708240   # 00022
C         -2.596451     0.376648    -3.156415   # 00023
C          4.109969     1.087858     1.596126   # 00024
C          4.370774     1.832069     0.447018   # 00025
C          3.689750     1.508947    -0.695903   # 00026
C          3.695368     2.619060    -1.509281   # 00027
C          2.703368     2.814296    -2.462689   # 00028
C         -3.100321    -1.967190     1.091577   # 00029
C         -2.335736    -2.322567     2.230706   # 00030
C         -0.999250    -2.589958     2.192357   # 00031
C         -0.513897    -2.280753     3.429213   # 00032
C          0.723013    -1.614636     3.613506   # 00033
C         -1.878962     2.503091    -4.231181   # 00034
C         -0.873225     3.459545    -4.587638   # 00035
C          0.403451     3.179519    -4.049680   # 00036
C          1.357504     4.218749    -3.874009   # 00037
C          2.423158     4.077810    -2.986723   # 00038
C         -3.902251     0.839275    -2.962246   # 00039
C         -4.789399     0.161959    -2.117165   # 00040
C         -4.341143    -0.685247    -1.078986   # 00041
C         -5.103801    -0.977336     0.112076   # 00042
C         -4.427374    -1.425834     1.259373   # 00043
C         -4.242359     2.020984    -3.692437   # 00044
C         -3.217618     2.950241    -4.163207   # 00045
C          0.993312    -0.991595     4.872059   # 00046
C          2.278066    -0.354273     5.081666   # 00047
C          3.013044    -0.066656     3.874559   # 00048
C          3.837839     1.099026     3.950783   # 00049
C          4.373036     1.764216     2.786885   # 00050
C         -1.611733    -1.878532     4.268659   # 00051
C         -2.778850    -2.036259     3.519821   # 00052
C         -4.106027    -1.588353     3.746616   # 00053
C         -4.981769    -1.304412     2.582898   # 00054
C         -1.413640    -1.181689     5.502307   # 00055
C         -0.071635    -0.735794     5.777301   # 00056
C          4.307567     3.712096    -0.833578   # 00057
C          4.740311     3.241684     0.401066   # 00058
C          3.974020     5.031988    -1.247901   # 00059
C          3.094771     5.181485    -2.401806   # 00060
C          5.226708     3.823321     1.598262   # 00061
C          4.936427     3.100854     2.842140   # 00062
H         -1.234704     4.379741    -5.022348   # 00063
H          1.152253     5.222302    -4.216285   # 00064
H         -5.737161     0.654486    -1.957274   # 00065
H         -6.033577    -0.477131     0.339477   # 00066
H         -5.273263     2.342911    -3.692865   # 00067
H         -3.504539     3.921468    -4.538433   # 00068
H          2.511936     0.171135     5.995805   # 00069
H          3.950485     1.572935     4.914691   # 00070
H         -4.449614    -1.300400     4.729180   # 00071
H         -5.997924    -0.996964     2.781154   # 00072
H         -2.222937    -0.905813     6.162102   # 00073
H          0.095681    -0.243444     6.723873   # 00074
H          4.275233     5.998787    -0.872441   # 00075
H          2.764403     6.099270    -2.865408   # 00076
H          5.741352     4.772702     1.613012   # 00077
H          5.123698     3.528824     3.815881   # 00078
UNC  100.000    0.000    0.000    0.000  100.000    0.000    0.000    0.000  100.000
