84
XYZ file                                                                        
C         -2.144475    -1.098519     0.435748   # 00001
C         -2.467485     0.928503    -0.951804   # 00002
C         -2.445124    -0.476041    -0.815232   # 00003
C         -2.028438    -0.999055    -2.084666   # 00004
C         -2.231147     1.728153     0.152023   # 00005
C         -2.063861     1.125072     1.421552   # 00006
C         -2.029132    -0.280164     1.594605   # 00007
C         -1.240073    -2.147969    -2.065772   # 00008
C         -1.037865    -2.898240    -0.868879   # 00009
C         -1.416847    -2.347362     0.407601   # 00010
C         -1.611769     0.083249    -2.849790   # 00011
C         -2.029890     1.274736    -2.230991   # 00012
C         -1.381723     2.489499    -2.420738   # 00013
C         -1.295526     3.403875    -1.372866   # 00014
C         -1.714966     3.048627    -0.097773   # 00015
C         -0.786691    -2.851906     1.573042   # 00016
C         -0.993906    -2.182012     2.809231   # 00017
C         -1.473069    -0.875842     2.779984   # 00018
C         -0.286528     0.105284    -3.465446   # 00019
C          0.488314    -1.108750    -3.434909   # 00020
C         -0.079460    -2.281572    -2.847280   # 00021
C         -0.266868     2.605280    -3.242169   # 00022
C          0.369111     1.371691    -3.679352   # 00023
C         -1.229279     3.844970     0.955951   # 00024
C         -1.367993     3.361943     2.273248   # 00025
C         -1.717250     1.994042     2.502041   # 00026
C         -1.482487     1.400909     3.817300   # 00027
C         -1.339940    -0.039023     3.935121   # 00028
C          0.718529    -3.290534    -2.263083   # 00029
C          0.126320    -3.692107    -1.012708   # 00030
C          0.661532    -4.347143     0.169098   # 00031
C          0.144145    -3.929089     1.469478   # 00032
C          1.776567     1.455950    -3.902738   # 00033
C          2.460053     0.196475    -4.009049   # 00034
C          1.882423    -1.059560    -3.688480   # 00035
C          2.641279    -2.203260    -3.385546   # 00036
C          2.087747    -3.352461    -2.695379   # 00037
C          0.483969     3.719675    -2.772598   # 00038
C         -0.206547     4.248523    -1.628080   # 00039
C          0.202523     5.125578    -0.601244   # 00040
C         -0.346144     4.959225     0.699883   # 00041
C          2.456406     2.685562    -3.766895   # 00042
C          1.841264     3.791608    -3.135695   # 00043
C          0.698584    -4.486696     2.679822   # 00044
C          0.287899    -3.942590     3.940039   # 00045
C         -0.428755    -2.729420     4.004571   # 00046
C         -0.450315    -1.919797     5.178397   # 00047
C         -0.900494    -0.600443     5.158678   # 00048
C         -1.165560     2.242040     4.896859   # 00049
C         -0.958843     3.627927     4.708920   # 00050
C         -0.883472     4.113013     3.373442   # 00051
C         -0.295208     5.376486     3.143351   # 00052
C          0.103573     5.749512     1.789693   # 00053
C         -0.858289     1.666929     6.164935   # 00054
C         -0.736351     0.251636     6.281997   # 00055
C          1.708095    -5.464667     2.626580   # 00056
C          2.291066    -5.796293     1.357965   # 00057
C          1.721286    -5.269001     0.178759   # 00058
C          3.855985     2.725480    -3.977843   # 00059
C          4.550254     1.506618    -4.191166   # 00060
C          3.869887     0.275891    -4.064396   # 00061
C          4.624515    -0.949552    -4.024742   # 00062
C          4.031223    -2.174366    -3.616441   # 00063
C          1.015113     6.787910     1.580645   # 00064
C          1.533173     7.013665     0.287460   # 00065
C          1.167709     6.163982    -0.773619   # 00066
H          2.796275    -4.029742    -2.241862   # 00067
H          2.525657     4.501056    -2.694457   # 00068
H          0.708896    -4.404001     4.821096   # 00069
H         -0.003445    -2.264178     6.099324   # 00070
H         -0.544680     4.230832     5.503511   # 00071
H          0.123679     5.952217     3.955427   # 00072
H         -0.647060     2.281745     7.027365   # 00073
H         -0.357916    -0.126207     7.220305   # 00074
H          2.244309    -5.948113     3.429795   # 00075
H          3.179278    -6.397869     1.233123   # 00076
H          2.025472    -5.619794    -0.796338   # 00077
H          4.408912     3.636440    -3.802281   # 00078
H          5.622520     1.478599    -4.317107   # 00079
H          5.696771    -0.825980    -4.062123   # 00080
H          4.645140    -3.054264    -3.492802   # 00081
H          1.284925     7.388432     2.436784   # 00082
H          2.282041     7.791806     0.277834   # 00083
H          1.738951     6.401682    -1.658821   # 00084
UNC  100.000    0.000    0.000    0.000  100.000    0.000    0.000    0.000  100.000
