24
Compound 2
F      -1.292600   -2.748300    0.055500
F       1.293500   -2.748100    0.069900
N      -2.983800   -1.295700   -0.004300
N       2.984400   -1.295600   -0.005000
C      -0.743300   -0.444800   -0.039100
C       0.744000   -0.444900   -0.037200
C      -2.616900    1.069000   -0.101700
H      -3.047900    2.062800   -0.139000
C      -1.684900   -1.466600    0.002900
C      -1.243000    0.868400   -0.096600
C       2.616700    1.068800   -0.117400
H       3.044800    2.063000   -0.169500
C       1.242800    0.868200   -0.099800
C       3.449800   -0.043500   -0.067800
H       4.529100    0.062700   -0.078700
C       1.685600   -1.466500    0.007700
C      -3.450000   -0.043800   -0.055100
H      -4.529200    0.062700   -0.057700
B       0.000800    1.897400   -0.160800
O       0.080600    2.931000   -1.107900
H      -0.775900    3.308300   -1.326500
O      -0.062900    2.713700    1.315700
H       0.582300    3.435500    1.355000
H       0.032500    2.180900    2.118700

21
2-dehydr
F      -1.318000   -2.515700   -0.000100
F       1.282900   -2.527200   -0.000100
N      -2.993300   -1.040900   -0.000300
N       2.978400   -1.075800    0.000200
C      -0.747100   -0.219100    0.000000
C       0.742300   -0.224700    0.000100
C      -2.607600    1.323000   -0.000400
H      -3.020600    2.323800   -0.000400
C      -1.695400   -1.231900    0.000000
C      -1.241000    1.098100   -0.000100
C       2.622400    1.292300    0.000300
H       3.057100    2.284400    0.000400
C       1.252000    1.088100    0.000200
C       3.451200    0.171400    0.000300
C       1.677900   -1.249100    0.000100
C      -3.450300    0.213000   -0.000500
B       0.006400    2.067300    0.000100
O      -0.058400    3.403600    0.000100
H       0.790600    3.859600    0.000200
H      -4.528300    0.328500   -0.000700
H       4.530300    0.274400    0.000400

24
2-zwitterion
F      -1.418700   -2.658800    0.020200
F       1.169400   -2.762400   -0.031400
N      -2.973700   -1.072200    0.011700
N       2.949200   -1.410700   -0.011000
C      -0.715200   -0.372800   -0.002900
C       0.766200   -0.429900   -0.004300
C      -2.538300    1.233600   -0.008600
H      -2.908700    2.250700   -0.014100
C      -1.664700   -1.367500    0.009600
C      -1.169800    0.962600   -0.011100
C       2.701400    0.976600    0.014100
H       3.187600    1.945800    0.027000
C       1.312600    0.862900    0.007000
C       3.474500   -0.176600    0.004500
H       4.558200   -0.126100    0.009300
C       1.645900   -1.505500   -0.014900
C      -3.438700    0.194600    0.002300
H      -4.513700    0.302500    0.004200
B       0.119900    2.011300   -0.008100
O       0.152800    2.891700    1.159100
O       0.054300    2.795400   -1.230700
H       0.798300    3.402900   -1.265300
H       0.424600    2.424800    1.952500
H      -3.628800   -1.850600    0.021500

24
compound 5
F      -1.298700   -2.760100    0.064900
F       1.300400   -2.760400    0.068500
N      -2.981200   -1.300400    0.001400
N       2.982200   -1.299900    0.004700
C      -0.741500   -0.460200   -0.030000
C       0.742500   -0.460400   -0.025400
C      -2.611100    1.069700   -0.093300
H      -3.061800    2.053300   -0.128900
C      -1.676800   -1.481000    0.010600
C      -1.243600    0.856500   -0.086500
C       2.611100    1.070200   -0.098200
H       3.058500    2.054500   -0.146600
C       1.243700    0.856500   -0.082200
C       3.409700   -0.063200   -0.050800
C       1.677900   -1.481000    0.015100
C      -3.409500   -0.064200   -0.048700
B       0.001200    1.889500   -0.146900
O       0.088300    2.906600   -1.108500
H      -0.763500    3.287900   -1.338200
F      -4.740600    0.077800   -0.054200
F       4.740900    0.078700   -0.062000
O      -0.070600    2.710000    1.310800
H       0.554300    3.450200    1.343300
H       0.025500    2.193800    2.124800

21
5-dehydr
F      -1.312200   -2.565400   -0.000200
F       1.301000   -2.563700    0.000100
N      -2.985000   -1.091100   -0.000400
N       2.981800   -1.098700    0.000300
C      -0.743200   -0.269500    0.000100
C       0.742800   -0.267000    0.000200
C      -2.606700    1.279900   -0.000400
H      -3.042700    2.269800   -0.000400
C      -1.681500   -1.286100    0.000000
C      -1.245600    1.047600   -0.000100
C       2.612300    1.273500    0.000300
H       3.063400    2.256800    0.000400
C       1.248500    1.051100    0.000200
C       3.412300    0.135500    0.000300
C       1.677400   -1.286700    0.000200
C      -3.411100    0.145300   -0.000600
B      -0.003700    2.027200    0.000300
O      -0.084300    3.359300    0.000200
H       0.753700    3.835400    0.000200
F      -4.737900    0.294100   -0.000600
F       4.739000    0.280900    0.000400

24
5-zwitterion
F      -1.331000   -2.722000    0.018900
F       1.269300   -2.733800   -0.033700
N      -2.938400   -1.188400    0.012400
N       2.991600   -1.313100   -0.012600
C      -0.703900   -0.416300   -0.003300
C       0.776100   -0.420500   -0.005600
C      -2.574700    1.149400   -0.007000
H      -2.995400    2.146400   -0.012300
C      -1.611400   -1.441700    0.009200
C      -1.205700    0.906800   -0.010300
C       2.657900    1.069300    0.014500
H       3.129100    2.044300    0.028300
C       1.280700    0.893700    0.006700
C       3.435600   -0.076900    0.003800
C       1.686600   -1.463400   -0.017000
C      -3.413900    0.066200    0.003700
B       0.048300    2.003600   -0.009400
O       0.049500    2.881600    1.154200
O      -0.048700    2.772700   -1.234800
H       0.665700    3.414500   -1.275800
H       0.330500    2.427500    1.951900
H      -3.590800   -1.972100    0.022100
F      -4.721900    0.148600    0.006200
F       4.770000    0.040400    0.009900

24
DABF-OH_water_adduct
N      -2.946800   -1.757000    0.034600
N       2.947300   -1.757400    0.031900
C      -0.741000   -0.840100   -0.018000
C       0.741700   -0.840300   -0.016700
C      -2.622600    0.626800   -0.111200
H      -3.089300    1.604600   -0.169400
C      -1.617300   -1.915400    0.047000
C      -1.245000    0.470500   -0.101200
C       2.622600    0.626300   -0.123000
H       3.086900    1.604200   -0.192100
C       1.245100    0.470300   -0.103300
C       3.426700   -0.514700   -0.052500
C       1.617900   -1.915600    0.048000
C      -3.426800   -0.514400   -0.042800
B       0.001000    1.499700   -0.180500
O       0.077900    2.536100   -1.126500
H      -0.781100    2.911700   -1.337600
H      -4.508600   -0.420900   -0.049700
H      -1.256500   -2.938200    0.110800
H       1.257100   -2.938400    0.114000
H       4.508600   -0.421800   -0.065300
O      -0.061400    2.332700    1.304600
H       0.602400    3.037000    1.342700
H       0.032100    1.793100    2.102900

21
DABF-OH
N       2.957900   -1.513100    0.000400
N      -2.944800   -1.532200   -0.000300
C       0.746600   -0.620500    0.000000
C      -0.739600   -0.622300   -0.000100
C       2.619400    0.872600    0.000300
H       3.069300    1.858500    0.000400
C       1.629500   -1.689300    0.000200
C       1.246900    0.693800    0.000100
C      -2.623600    0.855500   -0.000300
H      -3.090400    1.834000   -0.000300
C      -1.248600    0.690500   -0.000200
C      -3.426900   -0.290300   -0.000300
C      -1.615000   -1.697100   -0.000200
C       3.431100   -0.267000    0.000500
B       0.001300    1.668500   -0.000200
O       0.069500    3.008200   -0.000100
H      -0.779500    3.463500   -0.000100
H       4.511800   -0.166900    0.000600
H       1.280400   -2.717400    0.000200
H      -1.257100   -2.722100   -0.000100
H      -4.508100   -0.197000   -0.000400

24
DABF-OH-zwitterion
N      -2.918400   -1.583500    0.010000
N       2.930500   -1.801100   -0.015300
C      -0.719100   -0.779300   -0.004000
C       0.759800   -0.808600   -0.007800
C      -2.580800    0.747300   -0.002700
H      -3.009600    1.742000   -0.005000
C      -1.593800   -1.842300    0.005200
C      -1.203200    0.547600   -0.008800
C       2.670500    0.598100    0.006800
H       3.168300    1.562800    0.018200
C       1.283200    0.495000    0.001900
C       3.441200   -0.564800   -0.003000
C       1.598900   -1.916200   -0.017100
C      -3.432300   -0.342000    0.006500
B       0.067400    1.622200   -0.007600
O       0.090100    2.504200    1.164600
O      -0.014000    2.417200   -1.226400
H       0.733500    3.020100   -1.265100
H       0.382900    2.037600    1.950500
H      -3.560000   -2.369300    0.017000
H      -4.511000   -0.273200    0.010700
H      -1.312900   -2.886700    0.008500
H       1.205900   -2.929900   -0.026100
H       4.525700   -0.502100   -0.000100

23
BF-OH
C      -0.752400   -0.626000   -0.000200
C       0.739100   -0.632200   -0.000200
C      -2.618300    0.913800    0.000200
H      -3.014200    1.924300    0.000300
C      -1.614000   -1.713000   -0.000100
C      -1.246700    0.695400   -0.000000
C       2.621300    0.887800    0.000200
H       3.034000    1.892200    0.000400
C       1.247000    0.685200   -0.000100
C       3.486000   -0.211400    0.000300
C       1.590300   -1.727100   -0.000100
C      -3.493800   -0.176800    0.000300
B       0.001900    1.651900   -0.000200
O      -0.049300    3.001700   -0.000200
H       0.813200    3.429900   -0.000100
H      -4.565200   -0.014900    0.000700
H      -1.238100   -2.730200   -0.000100
H       1.203600   -2.740200   -0.000100
H       4.558700   -0.059600    0.000700
C      -2.992300   -1.475800    0.000000
H      -3.678600   -2.314800   -0.000100
C       2.971100   -1.504700   -0.000000
H       3.648500   -2.350900   -0.000100

26
BF-OH-water_adduct
C      -0.744300   -0.844200   -0.021300
C       0.743100   -0.845000   -0.021500
C      -2.623100    0.663500   -0.129100
H      -3.038300    1.665500   -0.195800
C      -1.597700   -1.940200    0.052200
C      -1.246700    0.469800   -0.114700
C       2.622400    0.660600   -0.146100
H       3.035300    1.662200   -0.225800
C       1.245900    0.468100   -0.120600
C       3.487900   -0.435800   -0.069800
C       1.595500   -1.941800    0.053300
C      -3.489400   -0.432300   -0.056200
B       0.000900    1.483000   -0.198400
O       0.071200    2.562700   -1.098400
H      -0.792700    2.937700   -1.288900
H      -4.562600   -0.279200   -0.068700
H      -1.207800   -2.950400    0.121900
H       1.205000   -2.951500    0.126800
H       4.561200   -0.284100   -0.089400
C      -2.976900   -1.724500    0.033800
H      -3.654000   -2.569400    0.089600
C       2.974900   -1.727300    0.029800
H       3.651400   -2.572400    0.087300
O      -0.052500    2.310400    1.347200
H       0.640300    2.984700    1.393000
H       0.059600    1.731100    2.114000

48
5-dimer
F      -2.590900   -3.288400    0.316900
O       2.266900   -2.182200    2.988200
C       0.595700   -1.782700    1.017300
C      -0.652000   -2.341000    1.254800
F       0.592000   -2.139500   -2.586800
H      -1.057200   -2.497500    2.249700
C      -1.372500   -2.753200    0.152700
N      -0.975100   -2.680100   -1.103700
B       1.721200   -1.184600    2.036600
C       0.226200   -2.159200   -1.308300
C       1.058200   -1.683000   -0.309300
H       1.879800   -3.049300    2.869200
F       6.049500    0.623000    0.043200
F       2.891300   -0.973600   -2.669600
O       1.167700   -0.049300    2.813400
C       2.855800   -0.754800    0.945300
C       4.101800   -0.165200    1.102300
H       4.515100    0.095100    2.068600
C       4.832200    0.067800   -0.044800
N       4.445700   -0.203700   -1.277200
C       3.246000   -0.751400   -1.407200
C       2.404900   -1.063800   -0.352700
H       1.457200   -0.141800    3.732400
H       0.138500    0.148500    2.762500
F       2.611000    3.287200   -0.184400
F      -0.547200    1.690600   -2.897200
O      -2.270700    2.614900    2.585800
C      -0.582700    1.909400    0.717800
C       0.663300    2.499000    0.874800
H       1.099400    2.744700    1.836100
C       1.393700    2.732000   -0.272400
N       1.007200    2.460500   -1.504800
B      -1.717500    1.479500    1.809000
C      -0.192600    1.912800   -1.634800
C      -1.033600    1.600400   -0.580300
H      -1.627300    3.225700    2.979100
H      -2.953300    3.113800    2.109200
F      -6.029400   -0.624200    0.089300
F      -2.846500    0.524700   -2.814400
O      -1.171600    0.482000    2.760600
C      -2.842800    0.881500    0.789700
C      -4.090500    0.323200    1.027300
C      -4.811000   -0.089000   -0.074800
N      -4.413600   -0.016000   -1.331300
C      -3.212300    0.505000   -1.535900
C      -2.380300    0.981200   -0.536900
H      -1.755000   -0.277400    2.861500
H      -4.518200    0.204700    2.016300

48
5-dimer'
F       2.508600   -4.352600    1.923800
O       2.794700    1.235700    2.728000
C       2.570900   -0.842500    1.157100
C       2.295600   -2.010300    1.853900
F       4.439800   -2.344200   -1.557500
H       1.780000   -2.029000    2.809000
C       2.754900   -3.189400    1.304000
N       3.446200   -3.304500    0.185600
B       2.200000    0.714900    1.473600
C       3.713200   -2.176200   -0.456300
C       3.304100   -0.919700   -0.042900
H       3.321700    0.578400    3.182000
F       3.772100    4.275400   -1.816800
F       4.685500   -0.012200   -2.631900
O       0.729800    0.895400    1.541400
C       2.898000    1.415700    0.175700
C       2.973600    2.743500   -0.219200
H       2.543700    3.555900    0.353200
C       3.653400    3.009900   -1.389900
N       4.222600    2.115000   -2.175400
C       4.125300    0.851000   -1.789400
C       3.494100    0.427800   -0.632000
H       0.529800    1.469900    2.294400
H       0.112400    0.047000    1.542800
F      -2.395800    4.306600    2.004600
F      -4.326800    2.421600   -1.545200
O      -2.856600   -1.285100    2.695900
C      -2.547000    0.815000    1.169300
C      -2.249500    1.960800    1.892700
H      -1.684100    1.962600    2.817400
C      -2.665500    3.163100    1.358600
N      -3.334700    3.319400    0.231800
B      -2.226500   -0.758300    1.461300
C      -3.623500    2.211700   -0.436100
C      -3.257800    0.936300   -0.040600
H      -2.743900   -0.754600    3.500700
H      -3.791000   -1.521900    2.582800
F      -3.846400   -4.208500   -1.922000
F      -4.622100    0.118500   -2.668400
O      -0.763500   -0.982800    1.549000
C      -2.923000   -1.413700    0.139200
C      -3.030300   -2.731200   -0.282500
C      -3.698300   -2.955400   -1.468800
N      -4.228400   -2.029500   -2.245800
C      -4.100900   -0.776300   -1.833900
C      -3.477000   -0.393700   -0.658600
H      -0.478900   -1.724200    1.004400
H      -2.628100   -3.573800    0.268200

42
5-dehydr-dimer
F       2.759700    3.166400    0.228000
C      -0.497600    1.882400    1.036700
C       0.776000    2.396800    1.232600
F      -0.474400    1.936600   -2.584600
H       1.187800    2.615700    2.212900
C       1.516500    2.679700    0.103300
N       1.116600    2.521600   -1.144400
B      -1.651700    1.427400    2.097000
C      -0.108800    2.045000   -1.310500
C      -0.963700    1.695200   -0.279200
F      -6.062700   -0.325800    0.241100
F      -2.828300    0.882000   -2.580600
C      -2.805500    0.964200    1.040100
C      -4.079100    0.451500    1.239800
H      -4.505300    0.293400    2.222500
C      -4.819500    0.159700    0.112800
N      -4.419500    0.308200   -1.136200
C      -3.194200    0.783600   -1.305800
C      -2.339300    1.141300   -0.277100
O      -1.651900    1.433400    3.637000
H      -2.492800    1.100100    3.958600
F      -2.759500   -3.165100    0.252200
F       0.475000   -1.957200   -2.569500
C       0.497700   -1.875100    1.051300
C      -0.775900   -2.387700    1.251100
H      -1.224100   -2.530700    2.227500
C      -1.516300   -2.679600    0.123900
N      -1.116200   -2.531100   -1.125000
B       1.651700   -1.411800    2.108100
C       0.109200   -2.055700   -1.294600
C       0.964000   -1.698000   -0.265900
F       6.062900    0.327100    0.239200
F       2.828900   -0.902600   -2.573400
C       2.805600   -0.956800    1.047800
C       4.079200   -0.442500    1.243800
C       4.819700   -0.159500    0.114600
N       4.419900   -0.317600   -1.133300
C       3.194500   -0.794300   -1.299300
C       2.339500   -1.144100   -0.268000
H       4.511700   -0.263000    2.221500
O       1.651700   -1.405800    3.648100
H       2.492500   -1.070000    3.967300

45
DABF-HBdimer
N       0.855200   -1.203700   -1.978900
N      -3.514700    2.622600   -1.050900
C      -1.271700   -0.438400   -1.198100
C      -2.367500    0.527600   -0.958000
C      -0.561900   -2.652200   -0.671000
H      -0.677700   -3.624500   -0.202400
C      -0.078800   -0.248900   -1.885400
C      -1.532100   -1.665800   -0.561400
C      -4.438800    0.776300    0.195200
H      -5.250800    0.420400    0.821100
C      -3.365700   -0.036000   -0.143200
C      -4.466200    2.090400   -0.279700
C      -2.477900    1.844400   -1.385800
C       0.607800   -2.373000   -1.383900
B      -2.947700   -1.560600    0.244400
O      -2.526100   -1.597000    1.798900
H      -3.282600   -1.460400    2.384400
O      -3.972700   -2.531800    0.063600
H      -3.623200   -3.426800    0.069200
H      -1.759800   -0.896000    2.010100
H       1.385600   -3.126200   -1.473700
H       0.150800    0.696000   -2.371400
H      -1.715000    2.303700   -2.008900
H      -5.293600    2.746200   -0.024700
N      -0.583500    0.041200    1.931300
C       0.595100   -0.534400    1.638700
C      -0.770200    1.338900    1.691800
C       1.614900    0.193800    1.060000
H       0.676700   -1.595300    1.848400
C       0.219200    2.149500    1.129700
H      -1.753100    1.733200    1.928500
C       2.946200   -0.261500    0.590800
C       1.425900    1.563900    0.793500
H       0.016000    3.197400    0.945000
C       3.665600    0.795600    0.004000
C       3.503300   -1.529800    0.641000
B       2.747700    2.083700    0.087200
C       4.924400    0.521300   -0.505200
N       4.720300   -1.789700    0.147200
H       2.970300   -2.368100    1.080200
O       2.952600    3.342400   -0.323400
H       5.539100    1.281500   -0.973500
C       5.404400   -0.788900   -0.407200
H       3.805000    3.503000   -0.743300
H       6.385900   -1.039000   -0.796700

42
DABF-BNdimer
N      -4.971400   -1.370100    2.436900
N      -4.610800    1.213000   -2.847900
C      -3.979600   -0.127700    0.651400
C      -3.889000    0.521500   -0.676500
C      -2.716700   -0.540400    2.633400
H      -1.826000   -0.471500    3.250000
C      -5.039600   -0.826700    1.215500
C      -2.780000    0.029200    1.369600
C      -2.399000    1.766000   -2.063100
H      -1.453100    2.251700   -2.279900
C      -2.630400    1.123000   -0.855700
C      -3.416100    1.784600   -3.020300
C      -4.840800    0.588300   -1.686800
C      -3.833600   -1.224500    3.119800
B      -1.730700    0.910100    0.485500
O      -1.225300    2.122300    1.062100
H      -1.167600    2.072600    2.019300
H      -3.809300   -1.678100    4.106300
H      -5.976500   -0.962200    0.682000
H      -5.820100    0.131000   -1.573900
H      -3.260900    2.283000   -3.972700
N      -0.453700   -0.052700    0.080000
C       0.801700    0.396100    0.242600
C      -0.686400   -1.268600   -0.435700
C       1.873300   -0.400500   -0.116600
H       0.889600    1.391600    0.657000
C       0.345500   -2.115500   -0.816800
H      -1.728300   -1.548700   -0.535500
C       3.326000   -0.106600   -0.021800
C       1.650200   -1.678000   -0.654400
H       0.111200   -3.089200   -1.227500
C       4.091100   -1.188000   -0.497500
C       3.960500    1.030700    0.448300
B       3.074300   -2.315000   -0.952000
C       5.470400   -1.073600   -0.479900
N       5.296400    1.130900    0.462400
H       3.408800    1.886300    0.824300
O       3.274800   -3.531900   -1.467000
H       6.121500   -1.864900   -0.831600
C       6.026300    0.111200    0.012200
H       4.197900   -3.781600   -1.588900
H       7.102700    0.242600    0.044800

45
2-HBdimer
F       0.405000    1.511800   -1.831400
F      -1.697200    2.833400   -1.128600
N       1.066200   -0.605700   -2.047500
N      -3.678500    2.476500   -0.166400
C      -1.129900   -0.182200   -1.181300
C      -2.314600    0.583500   -0.715000
C      -0.305900   -2.439800   -1.346700
H      -0.400400   -3.510500   -1.205700
C       0.101800    0.207800   -1.695700
C      -1.325000   -1.564000   -0.993900
C      -4.464000    0.265300    0.319900
H      -5.250400   -0.359400    0.727600
C      -3.297700   -0.280500   -0.201700
C      -4.609300    1.648400    0.321800
H      -5.498700    2.118900    0.726600
C      -2.588800    1.945000   -0.662100
C       0.868000   -1.918000   -1.879700
H       1.687600   -2.564700   -2.175000
B      -2.788500   -1.813200   -0.332400
O      -2.479100   -2.399000    1.158600
H      -3.286200   -2.589100    1.657200
O      -3.718600   -2.705200   -0.916200
H      -3.308700   -3.518100   -1.223800
H      -1.862100   -1.821000    1.707900
N      -0.698300   -0.659200    2.115100
C       0.511900   -0.937600    1.665100
C      -1.083600    0.617800    2.202400
F       0.797300   -2.237800    1.634700
C       1.409400    0.016400    1.219300
C      -0.262000    1.668800    1.806200
H      -2.091200    0.788100    2.566100
C       2.747400   -0.078300    0.577700
C       0.982500    1.356800    1.287300
H      -0.614100    2.690700    1.871400
C       3.211500    1.190200    0.185500
C       3.557400   -1.160200    0.266500
B       2.113200    2.243100    0.620500
C       4.423600    1.297600   -0.479000
F       3.184000   -2.400200    0.603200
N       4.704100   -1.079200   -0.362400
O       2.060900    3.572500    0.490900
H       4.819200    2.251700   -0.804500
C       5.136200    0.128200   -0.734300
H       2.817400    3.977300    0.051800
H       6.086500    0.155900   -1.255100

42
2-BNdimer
F      -5.935800   -0.256200   -0.850000
F      -4.857500    1.795900   -1.948800
N      -5.430000   -1.842500    0.630400
N      -3.049200    3.080800   -1.728400
C      -3.795700   -0.148800    0.166000
C      -3.201900    1.084200   -0.408900
C      -3.324000   -1.883300    1.767700
H      -2.682800   -2.379400    2.488300
C      -5.033000   -0.764400    0.001700
C      -2.914700   -0.742900    1.085000
C      -1.266900    2.500600   -0.234200
H      -0.301800    2.765300    0.177300
C      -1.938200    1.345800    0.154800
C      -1.861100    3.337900   -1.171200
H      -1.371500    4.249900   -1.495300
C      -3.673800    1.994900   -1.347700
C      -4.588300   -2.399000    1.507800
H      -4.947600   -3.287100    2.016000
B      -1.564900    0.153700    1.199400
O      -1.165100    0.562400    2.503500
H      -1.347300   -0.109400    3.165000
N      -0.291800   -0.719200    0.492400
C      -0.473800   -1.925100   -0.071900
C       0.934200   -0.185600    0.498000
C       0.571400   -2.640400   -0.635500
H      -1.484300   -2.306500   -0.061000
F       1.027400    1.015700    1.027800
C       2.039400   -0.825900   -0.027400
H       0.366600   -3.606500   -1.077800
C       1.841300   -2.091800   -0.606400
C       3.465800   -0.410900   -0.114500
B       3.262200   -2.589300   -1.126400
C       4.143600    0.723600    0.304800
C       4.232300   -1.401300   -0.753700
O       3.624900   -3.722400   -1.727600
F       3.506600    1.716500    0.926800
N       5.431200    0.918800    0.135500
C       5.591800   -1.212000   -0.938700
H       2.923800   -4.365600   -1.882500
C       6.152300   -0.024800   -0.474900
H       6.209600   -1.954600   -1.426800
H       7.209500    0.183500   -0.591000

45
5-HBdimer
F      -2.306500   -2.512300   -1.457300
F       0.040300   -1.609100   -2.076000
N      -4.233000   -1.770500   -0.617000
N       1.193200    0.292200   -1.957100
C      -2.443300   -0.210900   -0.914500
C      -1.090300    0.301900   -1.240500
C      -4.547400    0.525300    0.014300
H      -5.220300    1.260800    0.436700
C      -3.005800   -1.474700   -0.991400
C      -3.255100    0.815200   -0.387100
C       0.225400    2.324000   -1.116300
H       0.381300    3.369200   -0.881400
C      -0.980200    1.670300   -0.914900
C       1.261100    1.561400   -1.636400
C       0.040700   -0.311000   -1.756900
C      -4.958200   -0.791800   -0.136500
B      -2.410000    2.201200   -0.350200
O      -2.887000    3.372900   -0.970800
H      -3.832900    3.500700   -0.857900
F      -6.197200   -1.132400    0.237500
F       2.457400    2.131200   -1.831800
O      -2.285100    2.555500    1.239600
H      -1.878000    3.418900    1.404000
H      -1.825500    1.861100    1.776800
N      -0.806200    0.391800    2.084900
C       0.457100    0.656300    1.784500
C      -1.233700   -0.840000    1.924800
F       0.799300    1.926000    1.972200
C       1.340700   -0.277800    1.284900
C      -0.465400   -1.894200    1.445600
F      -2.512800   -1.040400    2.224000
C       2.743600   -0.182900    0.810300
C       0.839400   -1.586100    1.115000
H      -0.894200   -2.880700    1.327200
C       3.196700   -1.424100    0.313000
C       3.625600    0.878500    0.732000
B       2.002900   -2.455700    0.476400
C       4.469500   -1.535300   -0.211400
F       3.277900    2.089900    1.160400
N       4.844400    0.795000    0.238700
O       1.895700   -3.749100    0.173800
H       4.879800   -2.452200   -0.612900
C       5.231900   -0.370700   -0.208500
H       2.672900   -4.160900   -0.220600
F       6.470600   -0.412900   -0.701300

42
5-BNdimer
F      -6.083600    0.135800   -0.675100
F      -4.937700    2.244600   -1.641400
N      -5.560000   -1.642000    0.560200
N      -3.043200    3.389800   -1.390400
C      -3.872200    0.008300    0.165400
C      -3.248100    1.269300   -0.299200
C      -3.379900   -1.928900    1.522000
H      -2.736300   -2.554200    2.128300
C      -5.150000   -0.510600    0.027300
C      -2.965000   -0.744500    0.935500
C      -1.210900    2.546500   -0.086200
H      -0.208200    2.727300    0.275800
C      -1.937300    1.403500    0.208300
C      -1.838900    3.489200   -0.886000
C      -3.720000    2.299700   -1.096200
C      -4.690100   -2.307900    1.279000
B      -1.578900    0.081800    1.081000
O      -1.095600    0.270100    2.393000
H      -1.337800   -0.450800    2.979700
F      -5.146200   -3.450000    1.809500
F      -1.184100    4.616100   -1.195300
N      -0.287000   -0.704600    0.169700
C       0.961700   -0.236400    0.354100
C      -0.431000   -1.750500   -0.641900
F       1.047600    0.863000    1.068100
C       2.080500   -0.828400   -0.185400
C       0.614500   -2.425400   -1.251300
F      -1.664300   -2.143200   -0.879400
C       3.522100   -0.481400   -0.095400
C       1.885100   -1.956100   -1.004400
H       0.399900   -3.270300   -1.891300
C       4.304300   -1.374300   -0.859000
C       4.200200    0.513300    0.584800
B       3.314200   -2.423000   -1.517100
C       5.676800   -1.229500   -0.913300
F       3.562300    1.396200    1.343100
N       5.509500    0.667800    0.545600
O       3.526800   -3.470200   -2.309200
H       6.329900   -1.878200   -1.481500
C       6.204500   -0.174000   -0.178700
H       4.445100   -3.648500   -2.543900
F       7.518400    0.030200   -0.183100

36
3a ground state
F       4.356400   -1.314200    0.287400
F       4.357300    1.311500    0.289300
O      -1.147200    0.001200   -1.695400
N      -1.362200    0.001100    0.686900
N       2.912900   -2.997400   -0.015800
N       2.915700    2.995900   -0.015500
C      -2.573700    0.000700    0.078200
C       2.083500   -0.743900   -0.121200
C       2.084200    0.743200   -0.121100
C       0.581800   -2.613900   -0.427400
H      -0.397800   -3.037000   -0.622000
C      -4.968500   -0.000200   -0.058900
H      -5.951600   -0.000700    0.395200
C      -2.425100    0.000700   -1.327300
C      -3.807400    0.000200    0.756400
C      -1.291600    0.000900    2.011600
H      -0.305800    0.001300    2.458600
C       3.091900   -1.697700    0.044400
C      -3.712800    0.000000    2.170100
H      -4.614200   -0.000400    2.773100
C       0.783000   -1.240100   -0.359000
C       0.584300    2.614600   -0.427700
H      -0.394900    3.038600   -0.622500
C       0.784300    1.240700   -0.359200
C      -4.825500   -0.000000   -1.435400
H      -5.719500   -0.000200   -2.049100
C       1.682800    3.454400   -0.253600
H       1.579700    4.534200   -0.305900
C       3.093400    1.696100    0.045000
C      -3.571400    0.000500   -2.098400
H      -3.515300    0.000600   -3.179300
C      -2.471100    0.000400    2.779800
H      -2.386200    0.000200    3.858700
C       1.679500   -3.454700   -0.253300
H       1.575300   -4.534400   -0.305200
B      -0.238000    0.000900   -0.495300

44
3b ground state
F      -4.265300   -1.155800    1.123100
F      -3.630200   -2.497900   -1.030500
O       1.520300   -0.927500    1.179700
N       1.102400    1.049800   -0.292200
N      -3.293300    0.204100    2.610300
N      -1.837900   -2.885700   -2.311000
C      -0.546400   -2.704400   -2.604300
H      -0.179200   -3.232500   -3.479300
C      -0.840100    0.042300    1.303100
C       3.289800    0.085900   -0.053100
C      -1.594600   -1.432700   -0.409500
C      -0.231300   -1.243600   -0.731200
C      -1.958200   -0.662400    0.808900
C       2.792400   -0.908500    0.830300
C       0.666000    3.459800   -0.228800
H       1.516900    3.580900    0.431700
C       0.306000    2.185200   -0.673300
C      -2.224200    0.859400    3.075000
H      -2.381100    1.444200    3.976500
C       0.293400   -1.890700   -1.846400
H       1.333500   -1.780500   -2.134000
C       4.660600    0.115700   -0.388600
H       5.022600    0.886400   -1.061500
C       2.389400    1.096300   -0.499700
H       2.788600    1.960300   -1.026500
C      -3.150000   -0.523000    1.526600
C      -2.325300   -2.270800   -1.257400
C       3.691400   -1.838700    1.378800
H       3.309200   -2.583700    2.065200
C       5.525900   -0.823200    0.133600
H       6.576200   -0.810700   -0.127800
C      -0.095600    4.564600   -0.602100
H       0.182000    5.550200   -0.247500
C      -0.822600    2.013500   -1.476800
H      -1.096200    1.025700   -1.821100
C      -1.577100    3.123800   -1.843900
H      -2.449300    2.988500   -2.472300
C      -1.217400    4.399600   -1.411100
H      -1.813400    5.258300   -1.696000
C       5.028600   -1.795000    1.022800
H       5.709000   -2.529000    1.440100
C      -0.977700    0.806900    2.456000
H      -0.140600    1.350900    2.879600
B       0.444600   -0.268700    0.379600

43
3c ground state
O      -2.950100    1.747900   -0.224100
F       4.681900   -0.458600    1.010500
F       4.391100   -0.942000   -1.549400
O      -1.015400   -1.762500    0.613100
N      -1.043400    0.652700    0.073800
N       3.404700   -0.131100    2.818600
C      -0.717400    2.003600   -0.103100
C       1.063700   -0.412900    1.338600
C      -3.002800   -3.027900    0.616300
H      -2.420100   -3.904700    0.869100
C      -2.359800    0.558600   -0.010600
C      -1.923700    2.676500   -0.287700
C       0.415700    4.071800   -0.337100
H       1.332200    4.648700   -0.362200
C      -3.091700   -0.656900    0.116200
C      -4.377000   -3.088200    0.462400
H      -4.880700   -4.039200    0.596200
C      -0.809900    4.730700   -0.517700
H      -0.817900    5.801900   -0.677900
C       2.322000   -0.528100    0.709000
C      -2.325500   -1.808500    0.440600
C       0.787800   -0.893000   -1.079500
C      -4.490000   -0.737200   -0.033300
H      -5.047400    0.158300   -0.280300
C       1.009800   -0.165200    2.705400
H       0.064400   -0.082300    3.231000
C       0.489900    2.696700   -0.126100
H       1.436300    2.193800    0.014800
C      -2.021400    4.037800   -0.496500
H      -2.974900    4.530000   -0.635100
C      -5.131800   -1.947500    0.135300
H      -6.205700   -2.018600    0.018600
C       3.444400   -0.370900    1.527800
C       3.069000   -1.013700   -1.781500
N       2.743600   -1.273700   -3.027000
C       2.156600   -0.814000   -0.741500
C       2.207400   -0.032600    3.405400
H       2.217100    0.158900    4.474400
C       0.432900   -1.167700   -2.396100
H      -0.605000   -1.245700   -2.703000
B      -0.108600   -0.635600    0.248100
C       1.445300   -1.354800   -3.335000
H       1.216700   -1.577300   -4.373200

43
3d ground state
S      -3.313200    1.807900    0.263500
F       4.816200   -0.479700   -0.843500
F       4.385700   -1.037300    1.679100
N      -1.053500    0.619200   -0.124100
O      -0.783800   -1.746300   -0.867400
N       2.660500   -1.418900    3.051900
C      -0.726600    1.965800    0.084700
C      -2.063800   -1.967700   -0.625500
C       3.609700   -0.303100   -1.408400
N       3.641800    0.028400   -2.679000
C       0.663300    3.899700    0.341800
H       1.648400    4.350100    0.360500
C       1.244000    0.062000   -2.684300
H       0.328700    0.207000   -3.248000
C      -2.928200   -0.932100   -0.188500
C      -2.357100    0.377700   -0.036600
C      -4.800100   -2.471500   -0.181600
H      -5.847800   -2.678200   -0.003700
C      -1.852000    2.776100    0.312900
C       1.222500   -0.276400   -1.336500
C       0.550500    2.536400    0.106300
H       1.429000    1.931500   -0.059000
C      -4.293400   -1.205800    0.032800
H      -4.949500   -0.415100    0.380800
C      -1.740100    4.144900    0.545700
H      -2.617800    4.755800    0.717000
C      -2.598400   -3.247500   -0.855100
H      -1.928600   -4.025300   -1.199900
C       2.443600   -0.473400   -0.655600
C       2.478600    0.208100   -3.313500
H       2.547400    0.476200   -4.363700
C       0.811900   -0.913100    1.028000
C       2.197800   -0.840500    0.764500
C       1.347000   -1.492200    3.289500
H       1.062100   -1.758800    4.303000
C       3.052600   -1.103800    1.838800
C      -3.941900   -3.489700   -0.632800
H      -4.337100   -4.484700   -0.804600
C      -0.466800    4.700200    0.556400
H      -0.348700    5.762000    0.736300
C       0.386800   -1.243100    2.311100
H      -0.666100   -1.313800    2.563300
B      -0.007500   -0.595400   -0.337100

54
3e ground state
F       5.695300   -0.761000    0.559800
F       5.307700    0.193400   -1.847300
O       0.543700    1.862900    1.141900
N      -0.228300   -0.267100    0.193100
N      -2.363800   -0.765100   -0.133200
C      -1.722500    1.649000    0.354800
C       2.212200   -0.057300    1.320000
C      -1.470100    0.239000    0.141000
C       3.194200    0.468000   -0.787000
C      -2.944400    2.298100    0.084500
H      -3.764300    1.747100   -0.352200
N       4.527700   -1.132700    2.432000
N       3.686100    1.182700   -3.029900
C      -0.294500   -1.629600   -0.079800
C       3.403700   -0.114500    0.565500
C       1.867700    0.931900   -0.929100
C      -3.800600   -0.716600   -0.156400
C      -4.508900   -0.675000    1.043200
H      -3.972600   -0.648000    1.984100
C      -3.109700    3.643500    0.360700
H      -4.051900    4.129200    0.139700
C       0.696000   -2.609200   -0.179000
H       1.739600   -2.370600   -0.033200
C       1.487800    1.518500   -2.132900
H       0.482500    1.895000   -2.291300
C      -2.063600   -3.252600   -0.560600
H      -3.109600   -3.492500   -0.702000
C       4.517900   -0.669200    1.202900
C       2.213800   -0.534300    2.625800
H       1.323700   -0.494300    3.244400
C      -0.836400    3.762100    1.185100
H      -0.003100    4.311500    1.605200
C       3.394800   -1.065400    3.139600
H       3.445200   -1.452000    4.153300
C       0.283700   -3.904000   -0.468300
H       1.027700   -4.687000   -0.552700
C      -1.643300   -1.954900   -0.281400
C      -4.466200   -0.766400   -1.380000
H      -3.895900   -0.803900   -2.300600
C      -2.052200    4.369700    0.926000
H      -2.180700    5.422700    1.151200
C      -5.901300   -0.658300    1.013100
H      -6.457200   -0.618800    1.942500
C       4.035300    0.627700   -1.892000
C      -1.072600   -4.223600   -0.651400
H      -1.352300   -5.247200   -0.870300
B       1.048700    0.650300    0.448500
C      -0.639500    2.404400    0.883900
C      -5.859500   -0.755800   -1.400700
H      -6.382300   -0.789900   -2.349300
C      -6.576500   -0.698000   -0.206300
H      -7.660000   -0.687200   -0.225600
C       2.431400    1.627900   -3.151800
H       2.180900    2.085800   -4.104500

40
3f ground state
F      -3.964500   -1.998200   -0.937900
C       2.333400    0.906800   -0.749800
F      -4.728300    0.111600    0.401000
C       3.055500    1.632200   -1.713000
H       4.128300    1.517500   -1.765300
C       2.967000   -0.022500    0.184300
N       0.988200    1.105500   -0.654500
O       1.009900   -0.006400    1.565800
C      -2.351500    0.243200    0.434700
C       2.264900   -0.404100    1.352400
C      -1.234300    0.987600    0.869200
C       2.909800   -1.175600    2.330500
H       2.354900   -1.431000    3.224700
C       4.209100   -1.609500    2.130600
H       4.690600   -2.220600    2.885900
C      -1.436900    2.151200    1.603900
H      -0.604000    2.739500    1.973600
N      -2.072700   -3.051300   -1.500400
C      -2.745000    2.546700    1.875300
H      -2.955100    3.445200    2.447900
C      -3.608900    0.753700    0.774900
C      -1.914300   -0.979100   -0.290500
N      -3.811700    1.855900    1.459500
C       4.282600   -0.492400    0.000800
H       4.821600   -0.249100   -0.906700
C       1.026700    2.670400   -2.462500
H       0.479000    3.340400   -3.111300
C      -0.503600   -1.063800   -0.325700
C       2.408500    2.501000   -2.571500
H       2.973900    3.052400   -3.313700
C      -0.738500   -3.129500   -1.518900
H      -0.321200   -4.004000   -2.009700
C       0.359500    1.962200   -1.486000
H      -0.707200    2.056100   -1.336600
B       0.122800    0.240400    0.421900
C      -2.620700   -2.014500   -0.909500
C       4.898900   -1.282600    0.954400
H       5.906100   -1.645600    0.791400
C       0.085300   -2.159200   -0.952400
H       1.162000   -2.277400   -1.002700

58
3g ground state
F      -4.555600   -2.658100    1.231300
F      -3.954900   -3.279100   -1.237200
O       0.700400   -0.374700    0.612300
N      -0.588600    1.576400   -0.273500
N      -3.813000   -1.317700    2.861900
N      -2.449200   -2.730600   -2.798000
C      -1.385700   -2.029400   -3.204300
H      -1.056000   -2.214600   -4.222700
C      -1.765200   -0.329400    1.252300
C       1.784500    1.386700   -0.566500
C      -2.316500   -1.653800   -0.650600
C      -1.193100   -0.917200   -1.090000
C      -2.659000   -1.300300    0.752600
C       1.813500    0.131300    0.108100
C      -1.682200    3.675100    0.361100
H      -0.775500    3.977200    0.872800
C      -1.743300    2.425900   -0.264200
C      -2.954300   -0.404000    3.327600
H      -3.112300   -0.084500    4.353600
C      -0.727800   -1.112500   -2.387600
H       0.130700   -0.572000   -2.772100
C       3.004400    1.921000   -1.038300
H       2.997700    2.883900   -1.539700
C       0.565400    2.090000   -0.639300
H       0.567200    3.113100   -1.008900
C      -3.657300   -1.738000    1.627800
C      -2.882100   -2.540000   -1.572400
C       3.019900   -0.532900    0.297500
H       2.977400   -1.467800    0.834800
C       4.192200    1.257300   -0.874300
C      -2.797200    4.509900    0.361800
H      -2.743700    5.473400    0.855800
C      -2.930700    2.009600   -0.871200
H      -2.977800    1.045400   -1.358900
C      -4.041200    2.848300   -0.861600
H      -4.957800    2.520600   -1.338200
C      -3.979600    4.099700   -0.249700
H      -4.849600    4.745900   -0.242300
C       4.232500   -0.009600   -0.202100
C      -1.915600    0.117100    2.560400
H      -1.243500    0.852900    2.988700
B      -0.658900    0.021200    0.129100
N       5.412100   -0.692100   -0.061300
C       5.466500   -1.969000    0.661900
C       6.674500   -0.167800   -0.594200
H       4.614900   -2.583500    0.359100
H       6.357100   -2.494900    0.312100
C       5.512600   -1.842700    2.189500
H       7.322700   -1.026800   -0.780100
H       6.488400    0.282000   -1.571900
C       7.396100    0.829000    0.320900
H       6.411700   -1.316200    2.516900
H       4.645100   -1.303000    2.573800
H       5.520000   -2.838100    2.642500
H       7.677600    0.365000    1.268600
H       8.309500    1.185800   -0.163900
H       6.768200    1.694500    0.543100
H       5.097600    1.711000   -1.246500

36
6a ground state
F      -4.231900    1.321400    0.325000
F      -4.232200   -1.320500    0.325200
O       1.256700   -0.000200   -1.671700
N       1.496300   -0.000300    0.707800
N      -2.778900    2.995700    0.024600
N      -2.779700   -2.995200    0.024600
C       2.702200   -0.000200    0.086600
C      -1.961800    0.742200   -0.082000
C      -1.961900   -0.741900   -0.082000
C      -0.446200    2.609900   -0.390800
H       0.523100    3.050900   -0.586000
C       5.095300   -0.000200   -0.073900
H       6.082800   -0.000200    0.370500
C       2.540800   -0.000200   -1.316500
C       3.942400   -0.000200    0.752900
C       1.439400   -0.000300    2.033500
H       0.458600   -0.000300    2.491600
C      -2.968100    1.691800    0.083900
C       3.861800   -0.000300    2.167300
H       4.769100   -0.000300    2.761300
C      -0.659300    1.241200   -0.322200
C      -0.446800   -2.610000   -0.390900
H       0.522300   -3.051200   -0.586100
C      -0.659600   -1.241300   -0.322300
C       4.939100   -0.000100   -1.448600
H       5.826800   -0.000100   -2.071300
C      -1.563200   -3.420500   -0.208400
C      -2.968500   -1.691300    0.083900
C       3.678000   -0.000100   -2.099300
H       3.611200   -0.000100   -3.179500
C       2.626300   -0.000300    2.789700
H       2.552200   -0.000300    3.869300
C      -1.562400    3.420700   -0.208400
B       0.364700   -0.000100   -0.464400
F      -1.410300   -4.757100   -0.269000
F      -1.409200    4.757300   -0.268900

44
6b ground state
F      -4.157100    1.123900   -1.142000
F      -3.140700    3.110700    0.251900
O       1.536000    0.144800   -1.510600
N       1.109300   -1.060300    0.635800
N      -3.483700   -0.809500   -2.042800
N      -1.182400    3.697600    1.157900
C       0.081600    3.451900    1.395500
C      -0.900200   -0.484000   -1.083200
C       3.334900   -0.546900   -0.108000
C      -1.311400    1.616700   -0.033500
C       0.058200    1.384500    0.244700
C      -1.883800    0.499000   -0.823600
C       2.835000    0.095800   -1.270900
C       0.439400   -3.243900    1.522000
H       1.192400   -3.710800    0.897300
C       0.257700   -1.859600    1.476600
C      -2.544400   -1.693400   -2.272000
C       0.775300    2.320900    0.977400
H       1.824000    2.209100    1.223100
C       4.726600   -0.623900    0.117000
H       5.090600   -1.123200    1.009100
C       2.402100   -1.190900    0.755400
H       2.776300   -1.838700    1.545100
C      -3.155200    0.256600   -1.339500
C      -1.854500    2.801400    0.460500
C       3.745500    0.626200   -2.198500
H       3.358300    1.099200   -3.092200
C       5.608800   -0.070400   -0.787500
H       6.676500   -0.117400   -0.615200
C      -0.377000   -4.022700    2.338500
H      -0.239600   -5.097400    2.363300
C      -0.746900   -1.256200    2.234800
H      -0.881600   -0.183500    2.200700
C      -1.557200   -2.043200    3.047900
H      -2.332000   -1.572100    3.641000
C      -1.375600   -3.424600    3.103500
H      -2.014600   -4.031600    3.733800
C       5.105300    0.548800   -1.946900
H       5.798200    0.977300   -2.662700
C      -1.229100   -1.605000   -1.829700
H      -0.517400   -2.382900   -2.075200
B       0.509600   -0.020600   -0.444700
F      -2.914900   -2.767200   -2.997400
F       0.737300    4.388100    2.109900

43
6c ground state
O      -3.101000   -1.299600    1.185500
O      -1.071500    0.883200   -1.619400
F       4.197200    1.805000    0.801500
N      -1.165400   -0.614100    0.346700
F       0.811500    4.176500    2.544700
F       4.617400   -0.221200   -0.832400
F       2.321900   -3.172400   -3.311300
C      -2.389900    1.003500   -1.582400
C      -4.591700    0.444100   -0.637700
H      -5.175500   -0.092800    0.100100
C      -2.093800   -1.945800    1.884600
C       0.324300   -2.012900    1.894700
H       1.285000   -1.699600    1.510800
N       2.471100    2.953300    1.641400
C      -2.483900   -0.516300    0.285100
C      -4.415100    1.925600   -2.524700
H      -4.895900    2.556500   -3.264100
N       3.421600   -1.670000   -2.046900
C      -3.035700    1.808900   -2.535200
H      -2.426800    2.328800   -3.264100
C       2.247500   -0.034100   -0.740800
C      -0.869200   -1.524700    1.369900
C      -2.223600   -2.853100    2.917000
H      -3.190500   -3.160500    3.292600
C       1.020000   -0.565500   -1.203200
C      -3.188900    0.315600   -0.631000
C       0.623700    1.354900    0.319900
C       0.217800   -2.929000    2.939100
H       1.122500   -3.333800    3.376000
C       2.010500    1.113400    0.170800
C      -1.025800   -3.342400    3.440400
H      -1.058800   -4.057500    4.253200
C       0.193100    2.397100    1.128100
H      -0.851400    2.640500    1.279700
C      -5.203900    1.248100   -1.577800
H      -6.281000    1.355700   -1.587800
C       3.406200   -0.647600   -1.213300
C       2.868400    1.959600    0.870300
C       1.021600   -1.635900   -2.084500
H       0.116300   -2.076800   -2.482700
C       2.266700   -2.131100   -2.458700
C       1.181200    3.151800    1.752100
B      -0.208900    0.278100   -0.569700

36
3a S1 excites state
F       4.449400   -1.265500   -0.121700
F       4.450000    1.263600   -0.121400
O      -1.092700    0.000200   -1.561000
N      -1.415000    0.000300    0.796400
N       3.020200   -2.967000   -0.192000
N       3.021500    2.965700   -0.192000
C      -2.629200    0.000500    0.122800
C       2.125100   -0.720200   -0.192000
C       2.125400    0.719200   -0.192000
C       0.624100   -2.600500   -0.282500
H      -0.360600   -3.048600   -0.327800
C      -4.995000    0.001000   -0.152200
H      -6.001200    0.001200    0.251600
C      -2.426300    0.000400   -1.252800
C      -3.887400    0.000800    0.736100
C      -1.445300    0.000300    2.173900
H      -0.497900    0.000100    2.693600
C       3.188900   -1.677200   -0.166600
C      -3.891700    0.000800    2.167100
H      -4.822500    0.001000    2.717800
C       0.783500   -1.231400   -0.246100
C       0.625200    2.600100   -0.282600
H      -0.359300    3.048700   -0.328000
C       0.784100    1.231000   -0.246100
C      -4.798000    0.000900   -1.528300
H      -5.662300    0.001000   -2.183100
C       1.758600    3.425000   -0.247700
H       1.660700    4.506000   -0.257600
C       3.189600    1.675800   -0.166500
C      -3.511600    0.000600   -2.111800
H      -3.379900    0.000600   -3.186200
C      -2.651900    0.000600    2.842800
H      -2.630700    0.000600    3.925900
C       1.757100   -3.425800   -0.247600
H       1.658800   -4.506800   -0.257400
B      -0.297400    0.000000   -0.298600

36
3a S2 excited state
F       4.432000   -1.298500   -0.104300
F       4.432500    1.296600   -0.104300
O      -1.119500    0.000200   -1.572500
N      -1.387000    0.000300    0.781400
N       2.976000   -2.990200   -0.183500
N       2.977200    2.988900   -0.183700
C      -2.606100    0.000500    0.133000
C       2.122000   -0.736700   -0.213600
C       2.122300    0.735800   -0.213600
C       0.600700   -2.607800   -0.250500
H      -0.392800   -3.039700   -0.290500
C      -4.961700    0.001000   -0.164800
H      -5.967400    0.001200    0.240200
C      -2.403400    0.000400   -1.259400
C      -3.845600    0.000800    0.738800
C      -1.413500    0.000300    2.161600
H      -0.461100    0.000100    2.672300
C       3.155600   -1.690800   -0.174700
C      -3.866300    0.000800    2.170200
H      -4.796100    0.001000    2.720900
C       0.797600   -1.237400   -0.254300
C       0.601800    2.607500   -0.250600
H      -0.391600    3.039800   -0.290600
C       0.798100    1.237000   -0.254400
C      -4.779600    0.000900   -1.549600
H      -5.651100    0.001100   -2.193200
C       1.722700    3.446500   -0.226700
H       1.613600    4.526500   -0.257700
C       3.156200    1.689500   -0.174800
C      -3.504600    0.000600   -2.131700
H      -3.362200    0.000600   -3.204500
C      -2.617800    0.000500    2.835200
H      -2.588800    0.000500    3.918100
C       1.721300   -3.447300   -0.226500
H       1.611800   -4.527200   -0.257500
B      -0.258900    0.000000   -0.297800

36
3a T1 excited state
F       4.412800   -1.313200   -0.027800
F       4.413300    1.311400   -0.027900
O      -1.123800    0.000200   -1.603500
N      -1.376700    0.000200    0.754200
N       2.943400   -2.997300   -0.140800
N       2.944600    2.996000   -0.140900
C      -2.576500    0.000500    0.119200
C       2.109500   -0.743200   -0.186300
C       2.109800    0.742300   -0.186400
C       0.581500   -2.614200   -0.299600
H      -0.414200   -3.038100   -0.370900
C      -4.934500    0.001000   -0.134000
H      -5.939800    0.001200    0.272100
C      -2.394000    0.000400   -1.272900
C      -3.829000    0.000800    0.752400
C      -1.375100    0.000300    2.150900
H      -0.406700    0.000100    2.630500
C       3.129200   -1.697400   -0.120500
C      -3.824200    0.000800    2.169400
H      -4.746100    0.001000    2.734700
C       0.792200   -1.241100   -0.277400
C       0.582600    2.613900   -0.299700
H      -0.413000    3.038200   -0.371000
C       0.792700    1.240700   -0.277400
C      -4.768000    0.000900   -1.557600
H      -5.657400    0.001100   -2.175900
C       1.692500    3.454300   -0.231100
H       1.581600    4.534400   -0.247500
C       3.129900    1.696000   -0.120500
C      -3.528300    0.000600   -2.149900
H      -3.392800    0.000600   -3.223300
C      -2.554500    0.000500    2.837300
H      -2.520000    0.000500    3.919400
C       1.691100   -3.455100   -0.231000
H       1.579800   -4.535200   -0.247400
B      -0.245500   -0.000000   -0.332600

36
3a T2 excited state
F       4.448200   -1.265200   -0.108900
F       4.448700    1.263300   -0.108800
O      -1.096100    0.000100   -1.570200
N      -1.413400    0.000300    0.787100
N       3.019800   -2.966800   -0.190900
N       3.021000    2.965500   -0.190900
C      -2.629300    0.000500    0.116600
C       2.124500   -0.720000   -0.199000
C       2.124800    0.719000   -0.199000
C       0.622800   -2.600900   -0.262700
H      -0.362000   -3.049300   -0.303700
C      -4.995800    0.001000   -0.151800
H      -6.001100    0.001200    0.254200
C      -2.429100    0.000400   -1.259100
C      -3.886300    0.000800    0.733200
C      -1.439800    0.000300    2.165400
H      -0.491000    0.000100    2.682400
C       3.188400   -1.677000   -0.169200
C      -3.886200    0.000800    2.164500
H      -4.815500    0.001000    2.717800
C       0.782500   -1.231500   -0.245900
C       0.623900    2.600600   -0.262800
H      -0.360700    3.049300   -0.303800
C       0.783000    1.231100   -0.245900
C      -4.801500    0.000900   -1.528800
H      -5.667300    0.001100   -2.181500
C       1.757800    3.424900   -0.242100
H       1.660900    4.505700   -0.270300
C       3.189100    1.675700   -0.169200
C      -3.516900    0.000600   -2.115500
H      -3.388000    0.000600   -3.190200
C      -2.644700    0.000600    2.837100
H      -2.620900    0.000600    3.920200
C       1.756400   -3.425700   -0.241900
H       1.659000   -4.506500   -0.270200
B      -0.299200    0.000000   -0.309800

36
3a T3 excited state
F       4.437700   -1.297300    0.211500
F       4.438300    1.295400    0.211400
O      -1.169100    0.000200   -1.655000
N      -1.416700    0.000300    0.727800
N       2.995600   -2.972800   -0.067200
N       2.996800    2.971500   -0.067300
C      -2.617300    0.000500    0.102200
C       2.144200   -0.697500   -0.126300
C       2.144500    0.696500   -0.126300
C       0.608000   -2.590300   -0.408800
H      -0.370300   -3.029800   -0.576900
C      -5.011800    0.001000   -0.069900
H      -6.001400    0.001200    0.370000
C      -2.447700    0.000400   -1.302400
C      -3.862200    0.000800    0.761300
C      -1.367200    0.000300    2.052400
H      -0.387900    0.000100    2.514200
C       3.179400   -1.706700    0.001600
C      -3.789400    0.000800    2.176300
H      -4.700200    0.001000    2.765200
C       0.771300   -1.223300   -0.326200
C       0.609000    2.589900   -0.408900
H      -0.369000    3.029800   -0.577000
C       0.771800    1.222900   -0.326200
C      -4.848500    0.000900   -1.444200
H      -5.733500    0.001100   -2.071100
C       1.717500    3.438200   -0.281400
H       1.621200    4.515500   -0.341100
C       3.180100    1.705400    0.001600
C      -3.585200    0.000700   -2.088500
H      -3.514000    0.000600   -3.168600
C      -2.557400    0.000500    2.804800
H      -2.488900    0.000500    3.885000
C       1.716100   -3.439000   -0.281300
H       1.619300   -4.516300   -0.340900
B      -0.246900   -0.000000   -0.443500

44
3b S1 excited state
F      -4.132300   -1.694500    1.170700
F      -3.395800   -2.953600   -0.889200
O       1.413600   -0.752700    1.204300
N       1.047700    1.171300   -0.321100
N      -3.399800   -0.113200    2.550600
N      -1.621800   -3.170000   -2.211700
C      -0.366300   -2.820700   -2.538000
H       0.042500   -3.325400   -3.407900
C      -0.924200    0.075500    1.199800
C       3.239500    0.120300   -0.088600
C      -1.504700   -1.585300   -0.387200
C      -0.162600   -1.224700   -0.754500
C      -1.941000   -0.838000    0.760600
C       2.718900   -0.832700    0.837900
C       0.919500    3.611100   -0.493700
H       1.924200    3.689100   -0.096300
C       0.332700    2.340700   -0.639700
C      -2.429300    0.731600    2.945400
H      -2.672200    1.342700    3.808800
C       0.393600   -1.869800   -1.839500
H       1.399300   -1.648400   -2.171700
C       4.614300    0.018700   -0.436200
H       5.026600    0.730700   -1.144100
C       2.399600    1.133100   -0.583600
H       2.800100    1.901100   -1.233100
C      -3.159800   -0.859500    1.513900
C      -2.157400   -2.576300   -1.183800
C       3.538800   -1.798900    1.397400
H       3.109400   -2.494200    2.109000
C       5.423400   -0.954500    0.125400
H       6.470900   -1.007700   -0.148600
C       0.212500    4.764100   -0.820000
H       0.687300    5.730800   -0.690700
C      -0.984400    2.275600   -1.126000
H      -1.448500    1.313200   -1.293600
C      -1.688800    3.434200   -1.438500
H      -2.701500    3.353800   -1.818300
C      -1.097900    4.688400   -1.291000
H      -1.646200    5.588500   -1.542000
C       4.894300   -1.865200    1.048400
H       5.527200   -2.624600    1.491400
C      -1.185500    0.846500    2.311900
H      -0.452100    1.544200    2.694900
B       0.438000   -0.107800    0.313200

43
3c S1 excited state
O      -2.990400    1.811000   -0.313500
F       4.707800   -0.892900    0.901900
F       4.283500   -1.335900   -1.550300
O      -0.983100   -1.585200    0.841400
N      -1.043400    0.794500    0.228900
N       3.598100   -0.332300    2.745100
C      -0.768300    2.134800    0.004800
C       1.122100   -0.328300    1.386200
C      -2.886000   -2.983800    0.592100
H      -2.278100   -3.819800    0.917100
C      -2.397000    0.613600    0.013200
C      -1.985300    2.755800   -0.316600
C       0.293900    4.266900   -0.231400
H       1.189800    4.876200   -0.203800
C      -3.063400   -0.604400    0.075000
C      -4.251600   -3.152000    0.294800
H      -4.704200   -4.131600    0.383400
C      -0.927000    4.862700   -0.538900
H      -0.972000    5.924800   -0.745400
C       2.344500   -0.624200    0.696600
C      -2.294300   -1.742000    0.490600
C       0.692300   -0.856900   -0.984400
C      -4.443900   -0.795100   -0.223200
H      -5.035900    0.057000   -0.532800
C       1.188700   -0.060400    2.735700
H       0.296800    0.158700    3.308700
C       0.399000    2.895500    0.043400
H       1.358000    2.455800    0.279700
C      -2.106900    4.099000   -0.589000
H      -3.066000    4.538300   -0.831300
C      -5.015200   -2.052200   -0.109900
H      -6.067700   -2.180400   -0.337300
C       3.546300   -0.604900    1.473700
C       2.975900   -1.268000   -1.762700
N       2.588600   -1.541400   -2.974600
C       2.096700   -0.920100   -0.688800
C       2.439700   -0.059400    3.369900
H       2.527700    0.175900    4.425800
C       0.297000   -1.163100   -2.269200
H      -0.745400   -1.141100   -2.559400
B      -0.164200   -0.469100    0.380200
C       1.269500   -1.489500   -3.227000
H       0.986000   -1.709200   -4.251500

43
3d S1 excited state
S      -3.373100    1.840000    0.314500
F       4.807100   -0.862300   -0.855700
F       4.368300   -1.306500    1.594800
N      -1.055300    0.715900   -0.195400
O      -0.750900   -1.641700   -0.903400
N       2.660200   -1.561800    2.995200
C      -0.769700    2.045000    0.058900
C      -2.050100   -1.930200   -0.617300
C       3.656200   -0.520800   -1.420600
N       3.724400   -0.182400   -2.675000
C       0.574600    4.034100    0.340700
H       1.550300    4.506400    0.345900
C       1.316200    0.098400   -2.680500
H       0.431800    0.346900   -3.253400
C      -2.931000   -0.886200   -0.202400
C      -2.408500    0.412300   -0.067200
C      -4.743000   -2.525500   -0.153000
H      -5.786800   -2.757200    0.026000
C      -1.909000    2.830200    0.344100
C       1.232500   -0.233400   -1.346000
C       0.486900    2.668500    0.073500
H       1.387400    2.106000   -0.122200
C      -4.292200   -1.226300    0.026300
H      -4.984900   -0.455200    0.345300
C      -1.820200    4.188000    0.610500
H      -2.712000    4.765600    0.823600
C      -2.513400   -3.221900   -0.789200
H      -1.812300   -3.981000   -1.115600
C       2.447100   -0.562900   -0.656600
C       2.574600    0.132200   -3.297100
H       2.676800    0.427100   -4.336600
C       0.778400   -0.857000    0.999000
C       2.186000   -0.902600    0.716000
C       1.338000   -1.525400    3.235300
H       1.046200   -1.767500    4.252300
C       3.057300   -1.261600    1.793000
C      -3.863000   -3.531200   -0.560600
H      -4.215500   -4.545400   -0.702400
C      -0.562300    4.797500    0.604500
H      -0.474500    5.856900    0.811100
C       0.372800   -1.187400    2.274500
H      -0.672400   -1.174100    2.555300
B      -0.066500   -0.467700   -0.370300

54
3e S1 excited state
F       5.758700   -0.440400    0.841100
F       5.470200    0.470800   -1.499200
O       0.517100    1.748900    1.148300
N      -0.264700   -0.354900    0.166900
N      -2.429900   -0.773700   -0.309300
C      -1.739800    1.606600    0.270000
C       2.147600   -0.128600    1.371200
C      -1.532200    0.221500    0.102900
C       3.252300    0.528500   -0.616700
C      -2.931500    2.321600   -0.053600
H      -3.769100    1.798000   -0.491000
N       4.529800   -1.016900    2.602100
N       3.897300    1.361100   -2.794400
C      -0.350600   -1.668100   -0.255300
C       3.407900   -0.050800    0.689500
C       1.882900    0.892400   -0.858500
C      -3.842500   -0.753300   -0.136700
C      -4.403400   -0.352100    1.080700
H      -3.754800   -0.032100    1.886700
C      -3.030700    3.686900    0.173400
H      -3.952100    4.198100   -0.083700
C       0.619900   -2.659200   -0.405900
H       1.664400   -2.461200   -0.211000
C       1.587000    1.498200   -2.062100
H       0.577400    1.801200   -2.307000
C      -2.115300   -3.224300   -0.915700
H      -3.158200   -3.445800   -1.099100
C       4.558300   -0.518200    1.400800
C       2.135500   -0.639000    2.650900
H       1.215100   -0.713700    3.215700
C      -0.769600    3.729500    1.024400
H       0.079800    4.255900    1.443600
C       3.336900   -1.084300    3.218900
H       3.354200   -1.521500    4.212200
C       0.207200   -3.936100   -0.807700
H       0.949600   -4.716500   -0.928600
C      -1.703000   -1.955700   -0.537300
C      -4.674700   -1.156500   -1.186100
H      -4.237500   -1.439800   -2.135900
C      -1.964900    4.403300    0.720900
H      -2.049400    5.467300    0.904100
C      -5.785600   -0.354600    1.240000
H      -6.213400   -0.038700    2.184800
C       4.194300    0.798100   -1.660500
C      -1.134400   -4.219700   -1.049500
H      -1.430000   -5.218100   -1.348500
B       0.953800    0.538200    0.465000
C      -0.648800    2.371700    0.803200
C      -6.056200   -1.167100   -1.013400
H      -6.694700   -1.477200   -1.832800
C      -6.617900   -0.765200    0.198600
H      -7.693800   -0.766800    0.328300
C       2.612700    1.707500   -2.994500
H       2.402500    2.162900   -3.957000

40
3f S1 excited state
F      -3.993000   -2.109000   -0.679600
C       2.405300    0.961700   -0.782600
F      -4.704800   -0.138500    0.730300
C       3.139700    1.645600   -1.740600
H       4.210100    1.491000   -1.771300
C       2.991300    0.029500    0.179000
N       1.010800    1.202600   -0.693100
O       0.945700   -0.003000    1.462300
C      -2.351700    0.184500    0.483900
C       2.236300   -0.403200    1.294800
C      -1.230900    1.023200    0.800500
C       2.798900   -1.228500    2.267100
H       2.182400   -1.516200    3.110700
C       4.117300   -1.662000    2.151600
H       4.546500   -2.301100    2.914400
C      -1.465800    2.160400    1.543300
H      -0.656900    2.824600    1.820300
N      -2.135100   -3.105000   -1.386800
C      -2.778300    2.466500    1.927800
H      -2.998100    3.371700    2.485000
C      -3.632800    0.609100    0.959700
C      -1.932900   -0.983400   -0.242300
N      -3.842900    1.696500    1.642500
C       4.311500   -0.453700    0.073100
H       4.912000   -0.177900   -0.785100
C       1.147900    2.738300   -2.551100
H       0.631800    3.415000   -3.220000
C      -0.504200   -1.002800   -0.403900
C       2.558200    2.538700   -2.639800
H       3.156300    3.064500   -3.370000
C      -0.795500   -3.115200   -1.509500
H      -0.387000   -3.973700   -2.033300
C       0.436400    2.072200   -1.603900
H      -0.632200    2.205300   -1.514700
B       0.168300    0.348400    0.278300
C      -2.670000   -2.084300   -0.783800
C       4.871000   -1.278300    1.040900
H       5.892300   -1.623100    0.926400
C       0.047200   -2.101500   -1.032000
H       1.115300   -2.185700   -1.184700

58
3g S1 excited state
F      -4.161600   -3.134500    1.134400
F      -3.569300   -3.584400   -1.280500
O       0.609900   -0.254600    0.624200
N      -0.665100    1.675500   -0.293600
N      -3.716200   -1.670400    2.747100
N      -2.159900   -2.874800   -2.847200
C      -1.189000   -2.031900   -3.244200
H      -0.846400   -2.171800   -4.264800
C      -1.806700   -0.325500    1.154900
C       1.745700    1.446000   -0.628600
C      -2.152700   -1.749100   -0.706300
C      -1.116800   -0.856200   -1.152500
C      -2.537600   -1.452500    0.645400
C       1.766000    0.214100    0.088500
C      -1.569500    3.911700    0.129300
H      -0.571700    4.274400    0.343400
C      -1.754000    2.552600   -0.195800
C      -3.020900   -0.609800    3.200600
H      -3.259200   -0.301200    4.213400
C      -0.640600   -1.026400   -2.437200
H       0.136800   -0.388400   -2.836500
C       2.990500    1.884200   -1.147700
H       3.024800    2.817400   -1.701000
C       0.549600    2.170600   -0.744500
H       0.536600    3.126600   -1.251700
C      -3.477600   -2.068800    1.533600
C      -2.613900   -2.732800   -1.636300
C       2.935300   -0.494100    0.289600
H       2.858000   -1.408600    0.859600
C       4.163600    1.178500   -0.949300
C      -2.653100    4.779300    0.216300
H      -2.478700    5.817700    0.477700
C      -3.069700    2.112900   -0.437200
H      -3.246700    1.090100   -0.741200
C      -4.148200    2.985300   -0.336200
H      -5.148800    2.616100   -0.534900
C      -3.953200    4.327400   -0.010400
H      -4.794500    5.006700    0.058700
C       4.175900   -0.037900   -0.224300
C      -2.056700    0.073200    2.450800
H      -1.531300    0.911700    2.889200
B      -0.688400    0.174500    0.068600
N       5.345800   -0.772700   -0.042400
C       5.357800   -1.976700    0.781300
C       6.616900   -0.305300   -0.583300
H       4.492500   -2.596400    0.525400
H       6.237100   -2.557600    0.490600
C       5.389600   -1.735500    2.298100
H       7.259300   -1.181700   -0.706800
H       6.450800    0.087800   -1.590800
C       7.350800    0.742900    0.267200
H       6.301100   -1.211800    2.595700
H       4.536200   -1.136400    2.621900
H       5.358100   -2.690600    2.831900
H       7.631700    0.335400    1.241300
H       8.265700    1.066000   -0.239700
H       6.726600    1.622400    0.438000
H       5.078200    1.585900   -1.355700

36
6a S1 excited state
F      -4.323800    1.269000   -0.090300
F      -4.324000   -1.268300   -0.090300
O       1.203300   -0.000100   -1.536600
N       1.551000   -0.000100    0.814800
N      -2.889200    2.962900   -0.154300
N      -2.889600   -2.962400   -0.154500
C       2.759300   -0.000200    0.128900
C      -2.001200    0.718600   -0.158300
C      -2.001300   -0.718300   -0.158400
C      -0.486700    2.595500   -0.231800
H       0.488200    3.062900   -0.270600
C       5.121400   -0.000400   -0.169700
H       6.131600   -0.000500    0.223700
C       2.543000   -0.000200   -1.243700
C       4.023300   -0.000300    0.729700
C       1.595000   -0.000200    2.193500
H       0.653300   -0.000100    2.723200
C      -3.063900    1.670500   -0.133400
C       4.041300   -0.000400    2.160900
H       4.977300   -0.000400    2.702400
C      -0.658200    1.233200   -0.205100
C      -0.487100   -2.595400   -0.231900
H       0.487700   -3.063000   -0.270700
C      -0.658300   -1.233100   -0.205100
C       4.910400   -0.000300   -1.543800
H       5.767900   -0.000400   -2.207300
C      -1.640500   -3.393100   -0.203100
C      -3.064100   -1.670000   -0.133500
C       3.618300   -0.000200   -2.114400
H       3.475700   -0.000200   -3.187400
C       2.808700   -0.000300    2.848900
H       2.798900   -0.000300    3.932200
C      -1.639900    3.393400   -0.202900
B       0.428000   -0.000000   -0.266600
F      -1.503700   -4.709600   -0.219400
F      -1.503000    4.709900   -0.219200

36
6a S2 excited state
F      -4.304800    1.308100   -0.066000
F      -4.305000   -1.307400   -0.066100
O       1.233900   -0.000000   -1.550300
N       1.517400   -0.000100    0.801100
N      -2.837100    2.989500   -0.139200
N      -2.837600   -2.989000   -0.139400
C       2.731500   -0.000200    0.143700
C      -1.998300    0.736500   -0.171700
C      -1.998400   -0.736200   -0.171700
C      -0.461000    2.604500   -0.220500
H       0.523500    3.052700   -0.264200
C       5.081800   -0.000400   -0.180300
H       6.091200   -0.000500    0.215100
C       2.516500   -0.000200   -1.249400
C       3.973800   -0.000300    0.736300
C       1.557600   -0.000200    2.182700
H       0.610500   -0.000100    2.703000
C      -3.027000    1.686200   -0.131500
C       4.010900   -0.000400    2.168600
H       4.946000   -0.000400    2.709800
C      -0.672400    1.238800   -0.220000
C      -0.461400   -2.604400   -0.220600
H       0.523000   -3.052700   -0.264300
C      -0.672600   -1.238600   -0.220000
C       4.888800   -0.000300   -1.564900
H       5.755200   -0.000400   -2.215000
C      -1.598700   -3.414800   -0.184500
C      -3.027200   -1.685700   -0.131500
C       3.610300   -0.000200   -2.134600
H       3.456000   -0.000200   -3.205700
C       2.768900   -0.000300    2.843900
H       2.749900   -0.000300    3.926900
C      -1.598200    3.415100   -0.184300
B       0.382400   -0.000000   -0.263800
F      -1.440400   -4.745600   -0.208000
F      -1.439700    4.745900   -0.207800

36
6a T1 excited state
F      -4.286100    1.320600    0.016300
F      -4.286300   -1.319900    0.016200
O       1.236100   -0.000000   -1.582000
N       1.510500   -0.000100    0.773400
N      -2.808000    2.995700   -0.098400
N      -2.808400   -2.995300   -0.098600
C       2.704700   -0.000200    0.127700
C      -1.986400    0.741600   -0.147000
C      -1.986500   -0.741300   -0.147100
C      -0.444500    2.609800   -0.263800
H       0.541100    3.051800   -0.337000
C       5.059500   -0.000400   -0.147600
H       6.068600   -0.000500    0.248800
C       2.509700   -0.000200   -1.263400
C       3.962400   -0.000300    0.749800
C       1.521300   -0.000200    2.171100
H       0.557700   -0.000100    2.660100
C      -3.003600    1.691400   -0.078400
C       3.970500   -0.000400    2.166300
H       4.897300   -0.000400    2.723400
C      -0.666400    1.241800   -0.241900
C      -0.444900   -2.609700   -0.263900
H       0.540600   -3.051800   -0.337100
C      -0.666600   -1.241700   -0.241900
C       4.879700   -0.000300   -1.570600
H       5.763700   -0.000400   -2.196500
C      -1.573400   -3.420700   -0.190000
C      -3.003900   -1.690900   -0.078500
C       3.635500   -0.000200   -2.151900
H       3.489800   -0.000200   -3.223900
C       2.707300   -0.000300    2.845700
H       2.683000   -0.000300    3.928000
C      -1.572900    3.421000   -0.189800
B       0.372500   -0.000000   -0.303900
F      -1.412600   -4.757300   -0.209100
F      -1.411900    4.757600   -0.208900

36
6a T2 excited state
F      -4.321200    1.269500   -0.068400
F      -4.321400   -1.268800   -0.068500
O       1.209900   -0.000100   -1.550400
N       1.546900   -0.000100    0.801600
N      -2.886600    2.963100   -0.144500
N      -2.887100   -2.962700   -0.144600
C       2.758300   -0.000200    0.121700
C      -1.999600    0.718700   -0.161700
C      -1.999700   -0.718400   -0.161800
C      -0.484500    2.595900   -0.223700
H       0.490300    3.063000   -0.267200
C       5.121500   -0.000400   -0.166000
H       6.130100   -0.000500    0.231500
C       2.547700   -0.000200   -1.251700
C       4.019900   -0.000300    0.728300
C       1.584500   -0.000200    2.181300
H       0.640200   -0.000100    2.706400
C      -3.061700    1.670700   -0.128000
C       4.031100   -0.000400    2.159600
H       4.964600   -0.000400    2.705600
C      -0.657000    1.233300   -0.212100
C      -0.484900   -2.595800   -0.223800
H       0.489900   -3.063000   -0.267300
C      -0.657200   -1.233200   -0.212100
C       4.916300   -0.000300   -1.541700
H       5.776900   -0.000400   -2.201200
C      -1.638000   -3.393500   -0.194200
C      -3.061900   -1.670200   -0.128100
C       3.627400   -0.000200   -2.118000
H       3.489500   -0.000200   -3.191600
C       2.795000   -0.000300    2.842000
H       2.780400   -0.000300    3.925200
C      -1.637500    3.393700   -0.194000
B       0.429300   -0.000000   -0.284600
F      -1.501600   -4.710000   -0.221300
F      -1.500900    4.710300   -0.221100

36
6a T3 excited state
F      -4.321900    1.300300    0.204300
F      -4.322100   -1.299700    0.204200
O       1.279900   -0.000100   -1.627200
N       1.559600   -0.000100    0.752700
N      -2.869800    2.969500   -0.037100
N      -2.870300   -2.969100   -0.037200
C       2.751700   -0.000200    0.110900
C      -2.025900    0.697800   -0.099700
C      -2.026000   -0.697500   -0.099700
C      -0.476300    2.589300   -0.350100
H       0.492300    3.051000   -0.502300
C       5.144000   -0.000400   -0.092600
H       6.139200   -0.000500    0.334400
C       2.564200   -0.000200   -1.291000
C       4.005400   -0.000300    0.753500
C       1.528200   -0.000200    2.077900
H       0.555300   -0.000100    2.553000
C      -3.062000    1.699400    0.019500
C       3.951500   -0.000300    2.169200
H       4.870100   -0.000400    2.745800
C      -0.648100    1.220000   -0.281700
C      -0.476700   -2.589200   -0.350300
H       0.491800   -3.051000   -0.502400
C      -0.648300   -1.219900   -0.281800
C       4.962700   -0.000300   -1.464500
H       5.839200   -0.000400   -2.103000
C      -1.601900   -3.398300   -0.225000
C      -3.062300   -1.698900    0.019400
C       3.690600   -0.000200   -2.091800
H       3.605300   -0.000200   -3.170900
C       2.728000   -0.000300    2.814500
H       2.674200   -0.000300    3.895500
C      -1.601400    3.398600   -0.224800
B       0.370700   -0.000000   -0.405100
F      -1.471200   -4.732900   -0.280500
F      -1.470500    4.733200   -0.280300

44
6b S1 excited state
F      -3.975900    1.579000   -1.423100
F      -2.892000    3.426600   -0.069400
O       1.413800    0.000300   -1.459200
N       1.050800   -1.155800    0.706900
N      -3.542600   -0.481700   -2.127100
N      -0.975100    3.876900    0.957900
C       0.242000    3.498900    1.304300
C      -0.970700   -0.467500   -0.975600
C       3.289800   -0.566100   -0.069200
C      -1.212800    1.731100   -0.122300
C       0.120500    1.361700    0.277200
C      -1.840200    0.671600   -0.860300
C       2.756600    0.037500   -1.247200
C       0.704200   -3.314300    1.811700
H       1.639700   -3.672000    1.398800
C       0.268500   -2.012800    1.505300
C      -2.705100   -1.502500   -2.212900
C       0.852400    2.271900    1.001000
H       1.859700    2.078900    1.343500
C       4.699600   -0.526100    0.110800
H       5.123700   -0.974200    1.003600
C       2.422700   -1.202600    0.835700
H       2.821400   -1.719500    1.699200
C      -3.124100    0.568000   -1.478100
C      -1.677400    3.020100    0.266700
C       3.591100    0.612700   -2.190900
H       3.148200    1.046600   -3.079700
C       5.524400    0.055700   -0.836700
H       6.597200    0.067800   -0.681700
C      -0.067800   -4.154300    2.608200
H       0.289000   -5.155700    2.823200
C      -0.964400   -1.589400    2.029400
H      -1.305900   -0.578300    1.851800
C      -1.736600   -2.440000    2.815000
H      -2.681200   -2.085000    3.212500
C      -1.295600   -3.728300    3.113500
H      -1.895300   -4.386000    3.731100
C       4.978300    0.623600   -1.994500
H       5.623100    1.075800   -2.738100
C      -1.413500   -1.563300   -1.674300
H      -0.812900   -2.451700   -1.813300
B       0.496400   -0.141500   -0.323000
F      -3.167800   -2.550000   -2.877500
F       0.923300    4.386600    2.013400

43
6c S1 excited state
O      -3.149200   -1.290800    1.290500
O      -1.029000    0.604200   -1.678300
F       4.091700    2.110800    0.519700
N      -1.160600   -0.822900    0.317100
F       0.596500    4.169500    2.351700
F       4.638000    0.186100   -1.038800
F       2.643700   -3.132300   -3.236000
C      -2.355800    0.923100   -1.577600
C      -4.554600    0.612100   -0.532700
H      -5.176200    0.146700    0.221900
C      -2.159800   -1.986700    1.954100
C       0.237300   -2.273200    1.890000
H       1.214300   -2.070300    1.473200
N       2.327700    3.117500    1.418200
C      -2.522100   -0.575000    0.297600
C      -4.295500    2.087000   -2.434800
H      -4.726400    2.770500   -3.155400
N       3.611400   -1.461200   -2.117600
C      -2.919500    1.795900   -2.484100
H      -2.281700    2.239600   -3.239400
C       2.266400    0.053400   -0.804100
C      -0.918300   -1.694100    1.369500
C      -2.316100   -2.837900    3.023800
H      -3.293300   -3.038000    3.444200
C       1.078700   -0.661200   -1.181500
C      -3.163600    0.303100   -0.567400
C       0.533200    1.260600    0.271200
C       0.097200   -3.143800    2.980800
H       0.983700   -3.606900    3.398200
C       1.952000    1.165300    0.048500
C      -1.147300   -3.426300    3.538600
H      -1.219700   -4.104100    4.380100
C       0.068700    2.290800    1.051700
H      -0.980200    2.440700    1.268200
C      -5.097600    1.489300   -1.456800
H      -6.158100    1.711900   -1.419100
C       3.502900   -0.426600   -1.330700
C       2.778200    2.145300    0.673900
C       1.199200   -1.741700   -2.019000
H       0.349700   -2.321000   -2.354900
C       2.492000   -2.085600   -2.440600
C       1.018300    3.174600    1.588600
B      -0.259100    0.064900   -0.566200
