21
3T
C      -1.454600    0.017100   -0.000000
C      -0.747700   -1.247900   -0.000000
C       0.712500   -1.268300   -0.000000
C       1.454500   -0.023600   -0.000000
C       0.742100    1.251200   -0.000000
C      -0.706800    1.271500   -0.000000
C       1.277300    2.515100   -0.000000
S       0.052300    3.737400    0.000000
C      -1.206500    2.549800   -0.000000
C       1.539500   -2.363700   -0.000000
S       3.210600   -1.914000    0.000000
C       2.811400   -0.230100   -0.000000
C      -2.816800   -0.151300   -0.000000
S      -3.262900   -1.823400    0.000000
C      -1.605000   -2.319700    0.000000
H       2.322400    2.793900   -0.000000
H      -2.243300    2.857800   -0.000000
H       1.258500   -3.408200    0.000000
H       3.596600    0.513900   -0.000000
H      -3.580800    0.614300   -0.000000
H      -1.353300   -3.371700    0.000000
28
4T
C      -0.723100    1.578600    0.421900
C      -1.578600    0.723100   -0.421900
C      -1.578600   -0.723100   -0.421900
C      -0.723100   -1.578600    0.421900
C       0.723100   -1.578600    0.421900
C       1.578600   -0.723100   -0.421900
C       1.578600    0.723100   -0.421900
C       0.723100    1.578600    0.421900
C       2.535800   -1.236400   -1.259700
S       3.446600   -0.000000   -2.062400
C       2.535800    1.236400   -1.259700
C      -1.236400   -2.535800    1.259700
S      -0.000000   -3.446600    2.062400
C       1.236400   -2.535800    1.259700
C      -2.535800    1.236400   -1.259700
S      -3.446600   -0.000000   -2.062400
C      -2.535800   -1.236400   -1.259700
C       1.236400    2.535800    1.259700
S       0.000000    3.446600    2.062400
C      -1.236400    2.535800    1.259700
H       2.737900   -2.282000   -1.449400
H       2.737900    2.282000   -1.449400
H      -2.282000   -2.737900    1.449400
H       2.282000   -2.737900    1.449400
H      -2.737900    2.282000   -1.449400
H      -2.737900   -2.282000   -1.449400
H       2.282000    2.737900    1.449400
H      -2.282000    2.737900    1.449400
35
5T
C       0.211500   -0.699100    1.994800
C       0.441800   -1.701400    0.921400
C      -0.211500    0.699100    1.994800
C      -0.441800    1.701400    0.921400
C      -1.257300    1.612400   -0.272400
C      -1.651600    0.380500   -0.986100
C      -0.705600   -0.223900   -1.898100
C       0.705600    0.223900   -1.898100
C       1.651600   -0.380500   -0.986100
C       1.257300   -1.612400   -0.272400
C      -2.862600   -0.252300   -0.988100
S      -2.881800   -1.597200   -2.087600
C      -1.235700   -1.299200   -2.554900
C      -0.000000    2.992700    1.117000
S      -0.589700    4.105400   -0.066400
C      -1.430700    2.829800   -0.877400
C       0.383300   -1.159300    3.284400
S      -0.000000    0.000000    4.501300
C      -0.383300    1.159300    3.284400
C       1.430700   -2.829800   -0.877400
S       0.589700   -4.105400   -0.066400
C       0.000000   -2.992700    1.117000
C       1.235700    1.299200   -2.554900
S       2.881800    1.597200   -2.087600
C       2.862600    0.252300   -0.988100
H      -3.743900    0.003700   -0.415500
H      -0.740800   -1.952800   -3.260000
H       0.636200    3.341000    1.918800
H      -1.965000    3.018300   -1.798900
H       0.754600   -2.134600    3.565300
H      -0.754600    2.134600    3.565300
H       1.965000   -3.018300   -1.798900
H      -0.636200   -3.341000    1.918800
H       0.740800    1.952800   -3.260000
H       3.743900   -0.003700   -0.415500
35
5TTS
C      -0.628000    1.913500    0.749000
C      -0.628000    1.913500   -0.749000
C      -0.730000    0.836100    1.728900
C      -0.700500   -0.645400    1.634200
C       0.505100   -1.413000    1.418800
C       1.684900   -0.859600    0.723100
C       1.684900   -0.859600   -0.723100
C       0.505100   -1.413000   -1.418800
C      -0.700500   -0.645400   -1.634200
C      -0.730000    0.836100   -1.728900
C       2.804700   -0.278900    1.247000
S       3.882000    0.275300    0.000000
C       2.804700   -0.278900   -1.247000
C      -1.737400   -1.431900    2.065400
S      -1.283900   -3.098600    2.217000
C       0.332700   -2.740300    1.700900
C      -0.602300    3.130200    1.408600
S      -0.708700    3.025400    3.121100
C      -0.790400    1.310100    3.019300
C      -0.790400    1.310100   -3.019300
S      -0.708700    3.025400   -3.121100
C      -0.602300    3.130200   -1.408600
C       0.332700   -2.740300   -1.700900
S      -1.283900   -3.098600   -2.217000
C      -1.737400   -1.431900   -2.065400
H       3.053200   -0.137600    2.290100
H       3.053200   -0.137600   -2.290100
H      -2.731400   -1.104600    2.338800
H       1.058600   -3.532900    1.578500
H      -0.551400    4.116300    0.974600
H      -0.836500    0.702500    3.912300
H      -0.836500    0.702500   -3.912300
H      -0.551400    4.116300   -0.974600
H       1.058600   -3.532900   -1.578500
H      -2.731400   -1.104600   -2.338800
42
6TB3LYP
C      -0.506400    0.526500    2.517300
C       0.506400   -0.526500    2.517300
C       0.861900   -0.873300    3.800800
S      -0.000000   -0.000000    5.016200
C      -0.861900    0.873300    3.800800
C       1.136700   -1.262100    1.392600
C       1.309400   -2.625400    1.453800
S       2.163300   -3.257300    0.088800
C       2.298300   -1.677200   -0.598900
C       1.714300   -0.714300    0.182600
C       1.714300    0.714300   -0.182600
C       1.136700    1.262100   -1.392600
C       1.309400    2.625400   -1.453800
S       2.163300    3.257300   -0.088800
C       2.298300    1.677200    0.598900
C      -0.861900   -0.873300   -3.800800
S       0.000000   -0.000000   -5.016200
C       0.861900    0.873300   -3.800800
C       0.506400    0.526500   -2.517300
C      -0.506400   -0.526500   -2.517300
C      -1.136700   -1.262100   -1.392600
C      -1.309400   -2.625400   -1.453800
S      -2.163300   -3.257300   -0.088800
C      -2.298300   -1.677200    0.598900
C      -1.714300   -0.714300   -0.182600
C      -1.309400    2.625400    1.453800
S      -2.163300    3.257300    0.088800
C      -2.298300    1.677200   -0.598900
C      -1.714300    0.714300    0.182600
C      -1.136700    1.262100    1.392600
H       1.620200   -1.590300    4.083300
H      -1.620200    1.590300    4.083300
H       0.940500   -3.294000    2.219000
H       2.809700   -1.530400   -1.540200
H       0.940500    3.294000   -2.219000
H       2.809700    1.530400    1.540200
H      -1.620200   -1.590300   -4.083300
H       1.620200    1.590300   -4.083300
H      -0.940500   -3.294000   -2.219000
H      -2.809700   -1.530400    1.540200
H      -0.940500    3.294000    2.219000
H      -2.809700    1.530400   -1.540200
42
6TB3LYPD3
C      -0.479600    0.550200    2.481800
C       0.479600   -0.550200    2.481800
C       0.816100   -0.918200    3.763700
S      -0.000000    0.000000    4.980400
C      -0.816100    0.918200    3.763700
C       1.085600   -1.286400    1.349400
C       1.212800   -2.654900    1.365500
S       2.043600   -3.266700   -0.025200
C       2.229800   -1.667700   -0.658500
C       1.678000   -0.717200    0.159300
C       1.678000    0.717200   -0.159300
C       1.085600    1.286400   -1.349400
C       1.212800    2.654900   -1.365500
S       2.043600    3.266700    0.025200
C       2.229800    1.667700    0.658500
C      -0.816100   -0.918200   -3.763700
S       0.000000   -0.000000   -4.980400
C       0.816100    0.918200   -3.763700
C       0.479600    0.550200   -2.481800
C      -0.479600   -0.550200   -2.481800
C      -1.085600   -1.286400   -1.349400
C      -1.212800   -2.654900   -1.365500
S      -2.043600   -3.266700    0.025200
C      -2.229800   -1.667700    0.658500
C      -1.678000   -0.717200   -0.159300
C      -1.212800    2.654900    1.365500
S      -2.043600    3.266700   -0.025200
C      -2.229800    1.667700   -0.658500
C      -1.678000    0.717200    0.159300
C      -1.085600    1.286400    1.349400
H       1.539100   -1.673200    4.040900
H      -1.539100    1.673200    4.040900
H       0.819100   -3.333300    2.109500
H       2.728000   -1.500000   -1.603500
H       0.819100    3.333300   -2.109500
H       2.728000    1.500000    1.603500
H      -1.539100   -1.673200   -4.040900
H       1.539100    1.673200   -4.040900
H      -0.819100   -3.333300   -2.109500
H      -2.728000   -1.500000    1.603500
H      -0.819100    3.333300    2.109500
H      -2.728000    1.500000   -1.603500
42
6TTS
C       1.125900   -0.415100    2.131300
C       0.532000   -1.631100    1.598800
C       1.159800   -2.761400    2.064800
C       0.794800    1.019100    1.914100
C      -0.400900    3.018600    1.642500
C      -0.443700    1.654300    1.488200
C      -0.641100   -1.864100    0.721400
C      -1.607300    1.131000    0.727200
C       1.125900   -0.415100   -2.131300
C       0.532000   -1.631100   -1.598800
C       1.159800   -2.761400   -2.064800
C       0.794800    1.019100   -1.914100
C      -0.400900    3.018600   -1.642500
C      -0.443700    1.654300   -1.488200
C      -0.641100   -1.864100   -0.721400
C      -1.607300    1.131000   -0.727200
H       0.907400   -3.779800    1.803600
H      -1.183900    3.712300    1.369200
H       0.907400   -3.779800   -1.803600
H      -1.183900    3.712300   -1.369200
C       2.149400   -0.732600   -3.005400
H       2.720000   -0.049100   -3.616200
C       1.719600    1.978800   -2.280100
H       2.738100    1.814400   -2.599800
C       1.719600    1.978800    2.280100
H       2.738100    1.814400    2.599800
C       2.149400   -0.732600    3.005400
H       2.720000   -0.049100    3.616200
C      -2.848000    0.875700   -1.240900
H      -3.129200    0.838800   -2.284600
C      -1.801200   -2.388600   -1.232700
H      -2.044100   -2.520000   -2.278400
C      -2.848000    0.875700    1.240900
H      -3.129200    0.838800    2.284600
C      -1.801200   -2.388600    1.232700
H      -2.044100   -2.520000    2.278400
S      -4.034700    0.623000    0.000000
S      -2.912000   -2.879300   -0.000000
S       2.450200   -2.421800   -3.156600
S       1.120300    3.592200   -2.215300
S       2.450200   -2.421800    3.156600
S       1.120300    3.592200    2.215300
42
6Tcrown
S      -0.000000    3.132200    2.870600
S       2.712500   -1.566100    2.870600
S      -2.712500   -1.566100    2.870600
C       2.945700   -0.273200    1.742400
C      -1.709400   -2.414500    1.742400
C      -1.236300    2.687700    1.742400
C       1.236300    2.687700    1.742400
C       1.709400   -2.414500    1.742400
C      -2.945700   -0.273200    1.742400
C       0.724000    2.220300    0.560000
C       1.560900   -1.737200    0.560000
C      -2.284900   -0.483100    0.560000
C      -0.724000    2.220300    0.560000
C       2.284900   -0.483100    0.560000
C      -1.560900   -1.737200    0.560000
C       2.284900    0.483100   -0.560000
C      -0.724000   -2.220300   -0.560000
C      -1.560900    1.737200   -0.560000
C       1.560900    1.737200   -0.560000
C       0.724000   -2.220300   -0.560000
C      -2.284900    0.483100   -0.560000
C       1.709400    2.414500   -1.742400
C       1.236300   -2.687700   -1.742400
C      -2.945700    0.273200   -1.742400
C      -1.709400    2.414500   -1.742400
C       2.945700    0.273200   -1.742400
C      -1.236300   -2.687700   -1.742400
S       2.712500    1.566100   -2.870600
S      -0.000000   -3.132200   -2.870600
S      -2.712500    1.566100   -2.870600
H       3.561900    0.575600    2.004200
H      -1.282400   -3.372500    2.004200
H      -2.279500    2.796800    2.004200
H       2.279500    2.796800    2.004200
H       1.282400   -3.372500    2.004200
H      -3.561900    0.575600    2.004200
H       1.282400    3.372500   -2.004200
H       2.279500   -2.796800   -2.004200
H      -3.561900   -0.575600   -2.004200
H      -1.282400    3.372500   -2.004200
H       3.561900   -0.575600   -2.004200
H      -2.279500   -2.796800   -2.004200
16
cmpd6
C      -1.453300    1.281500    0.238200
C      -0.732100    0.054800    0.026700
C      -1.590000   -1.000500   -0.180400
S      -3.253800   -0.520300   -0.124800
C      -2.807600    1.129800    0.184900
C       0.732100   -0.054800    0.026700
C       1.590000    1.000500   -0.180300
S       3.253800    0.520300   -0.124700
C       2.807600   -1.129800    0.184900
C       1.453300   -1.281500    0.238200
H      -0.969400    2.229300    0.446500
H      -1.332000   -2.029400   -0.391300
H      -3.569900    1.884800    0.323500
H       1.332000    2.029400   -0.391200
H       3.569900   -1.884800    0.323500
H       0.969400   -2.229300    0.446400
23
cmpd7
C      -1.572000   -0.057500   -0.124300
C      -1.295800   -1.196400   -0.959100
C      -2.256200   -2.162100   -0.882900
S      -3.528900   -1.717100    0.214800
C      -2.749000   -0.210100    0.569200
C      -0.723500    1.144200   -0.042100
C       0.723800    1.144500    0.041700
C       1.234000    2.418400    0.070700
S      -0.000300    3.631600    0.000100
C      -1.234200    2.418000   -0.070900
C       1.572300   -0.057200    0.123900
C       2.749200   -0.210100   -0.569400
S       3.529000   -1.717100   -0.214600
C       2.256300   -2.161500    0.883400
C       1.295800   -1.195800    0.959100
H      -0.415000   -1.270900   -1.585600
H      -2.297200   -3.105900   -1.410200
H      -3.179300    0.477600    1.284800
H       2.273200    2.697300    0.182300
H      -2.273600    2.696400   -0.182000
H       3.179900    0.477200   -1.285300
H       2.296800   -3.105500    1.410400
H       0.414800   -1.270000    1.585300