33
S1,  E = -1617.049766853909,  G = -1616.85221948
1        1.177293000      2.107152000     -1.559449000
6        2.244794000      1.923398000     -1.544515000
6        3.055903000      2.438298000     -2.556034000
6        4.437679000      2.202422000     -2.510010000
6        4.984684000      1.451783000     -1.479554000
1        6.052615000      1.281281000     -1.473616000
6        4.163769000      0.934973000     -0.482019000
1        4.596305000      0.349329000      0.319664000
6        2.795973000      1.171197000     -0.512766000
1        2.154167000      0.773039000      0.263010000
16       5.507357000      2.843131000     -3.811368000
8        4.912036000      2.342206000     -5.038654000
8        6.853194000      2.437493000     -3.495031000
8        5.341533000      4.335271000     -3.692733000
15       2.333962000      3.462979000     -3.876381000
46       3.508656000      5.295741000     -4.387186000
1        1.017962000      3.617450000     -3.402034000
1        2.099948000      2.577912000     -4.942765000
6        1.792185000      6.227880000     -4.983966000
1        1.819981000      7.236961000     -4.568183000
1        0.864239000      5.752388000     -4.667825000
1        1.807079000      6.265916000     -6.076659000
7        4.706726000      7.038007000     -4.864877000
6        4.362925000      7.963070000     -5.770706000
6        5.175494000      9.040211000     -6.084588000
6        5.888964000      7.162239000     -4.241006000
6        6.751890000      8.217640000     -4.494013000
6        6.393180000      9.174830000     -5.431778000
1        3.406057000      7.832140000     -6.255150000
1        7.050172000     10.006373000     -5.653483000
1        4.852062000      9.754124000     -6.830001000
1        6.142841000      6.375170000     -3.545095000
1        7.692183000      8.272720000     -3.962581000

33
S2, E = -1617.029282219984, G = -1616.83288025 
1        0.314786000     -0.336276000      0.428911000
6        1.356818000     -0.139743000      0.649908000
6        2.167114000      0.471667000     -0.307452000
6        3.510098000      0.724285000      0.006977000
6        4.028131000      0.356803000      1.240828000
1        5.069985000      0.560073000      1.447942000
6        3.210505000     -0.260890000      2.180912000
1        3.618118000     -0.548173000      3.142136000
6        1.875674000     -0.507105000      1.886732000
1        1.235090000     -0.986982000      2.616115000
16       4.576956000      1.517663000     -1.204730000
8        4.378443000      0.749410000     -2.422792000
8        5.899506000      1.576782000     -0.642028000
8        3.989081000      2.908071000     -1.330238000
15       1.488845000      1.035609000     -1.908523000
46       2.331334000      3.260236000     -2.530226000
6        3.176095000      5.093144000     -2.906352000
1        3.715040000      5.014298000     -3.852588000
1        3.870590000      5.278254000     -2.090166000
1        2.418975000      5.876086000     -2.967390000
7        0.767822000      3.803524000     -3.754747000
6       -0.241327000      4.565306000     -3.304831000
6        0.743596000      3.398602000     -5.034749000
6       -0.286883000      3.731543000     -5.898432000
6       -1.307597000      4.934779000     -4.108800000
1       -0.177353000      4.881623000     -2.273558000
6       -1.334886000      4.512574000     -5.430605000
1        1.579200000      2.794878000     -5.360056000
1       -0.256877000      3.381172000     -6.921082000
1       -2.096681000      5.548388000     -3.696016000
1       -2.153010000      4.789006000     -6.083157000
1        0.114114000      0.813817000     -1.661805000
1        1.707059000     -0.064674000     -2.760719000

11
Pyridine, E =  -248.402990096823,G = -248.34084670
7        4.704605000      7.025370000     -4.871036000
6        4.369278000      7.954833000     -5.766409000
6        5.175111000      9.043315000     -6.082661000
6        5.879369000      7.162231000     -4.254995000
6        6.757234000      8.212789000     -4.499117000
6        6.395850000      9.174005000     -5.433940000
1        3.409161000      7.823485000     -6.255667000
1        7.052097000     10.007636000     -5.652316000
1        4.849605000      9.767016000     -6.818971000
1        6.131594000      6.394307000     -3.530334000
1        7.698578000      8.271535000     -3.967833000

6
Ethylene, E =  -78.617356109591,G = -78.58759705
6       -6.917661000      1.000307000      0.000000000
6       -5.592899000      0.993153000      0.000000000
1       -7.482796000      1.924689000      0.023494000
1       -7.492744000      0.082080000     -0.023494000
1       -5.017816000      1.911380000      0.023494000
1       -5.027764000      0.068771000     -0.023494000

28
S3, E = -1447.237145895559, G = -1447.07508615
1        1.211788000      1.341978000      0.485713000
6        2.279373000      1.280798000      0.657578000
6        3.153152000      2.060592000     -0.100272000
6        4.529976000      1.969077000      0.149037000
6        5.017488000      1.104502000      1.118043000
1        6.085732000      1.050970000      1.278115000
6        4.134728000      0.325574000      1.858893000
1        4.517222000     -0.350251000      2.613418000
6        2.767877000      0.415345000      1.630714000
1        2.077758000     -0.189241000      2.205648000
16       5.674081000      2.969531000     -0.810178000
8        5.253602000      2.778198000     -2.189854000
8        7.008229000      2.584025000     -0.439599000
8        5.374174000      4.384101000     -0.353753000
15       2.531014000      3.261862000     -1.327808000
46       3.752633000      5.445408000     -1.176883000
6        2.000765000      6.731048000     -1.241495000
6        4.954679000      7.081198000     -0.926606000
6        2.499428000      6.602811000     -2.520741000
1        2.226623000      7.602543000     -0.641652000
1        1.158184000      6.138966000     -0.908343000
1        3.126838000      7.370486000     -2.953201000
1        2.064806000      5.902941000     -3.223068000
1        4.452948000      8.026024000     -1.130130000
1        5.791717000      6.924993000     -1.606623000
1        5.290116000      7.024612000      0.108072000
1        1.147056000      3.182404000     -1.048723000
1        2.531894000      2.549325000     -2.540781000

28
S4, E = -1447.252969768045, G = -1447.08792392 
1        2.597165000      4.306169000     -0.145825000
6        3.600831000      4.168907000      0.238044000
6        4.702466000      4.570276000     -0.518248000
6        5.994587000      4.400166000      0.000994000
6        6.170370000      3.818817000      1.247464000
1        7.177107000      3.691721000      1.621708000
6        5.065515000      3.411448000      1.989510000
1        5.210221000      2.958971000      2.962554000
6        3.782921000      3.586175000      1.487478000
1        2.921907000      3.272237000      2.063649000
16       7.436748000      4.899061000     -0.964612000
8        7.223520000      4.253783000     -2.252007000
8        8.603501000      4.532763000     -0.207042000
8        7.283945000      6.392284000     -1.073908000
15       4.451088000      5.373061000     -2.126546000
46       5.756297000      7.130083000     -2.412995000
1        3.056447000      5.556832000     -2.146401000
1        4.595745000      4.377366000     -3.104787000
6        6.579477000      9.488657000     -3.514338000
6        4.484568000      8.069363000     -3.679873000
6        5.039625000      9.486503000     -3.588409000
1        4.627231000      7.625949000     -4.669166000
1        3.431657000      8.007658000     -3.406784000
1        4.635527000      9.987907000     -2.705844000
1        4.724236000     10.082173000     -4.453336000
1        6.987974000      8.943255000     -2.640184000
1        6.968162000     10.501000000     -3.388929000
1        7.028811000      9.060344000     -4.411127000

28
S5, E = -1447.258970448017, G = -1447.09404385 
1        2.589602000      4.064352000     -0.117240000
6        3.601762000      3.975652000      0.258605000
6        4.669675000      4.486566000     -0.479256000
6        5.972387000      4.376133000      0.029789000
6        6.192671000      3.747955000      1.246466000
1        7.207532000      3.669157000      1.611912000
6        5.121046000      3.232747000      1.969587000
1        5.299963000      2.743425000      2.918842000
6        3.827488000      3.346289000      1.478010000
1        2.991838000      2.947573000      2.039019000
16       7.374298000      5.012681000     -0.912830000
8        7.192501000      4.427725000     -2.233567000
8        8.566906000      4.677776000     -0.181140000
8        7.136127000      6.499385000     -0.939941000
15       4.367710000      5.360989000     -2.043878000
46       5.581047000      7.231733000     -2.235156000
1        2.963321000      5.458121000     -2.043624000
1        4.550451000      4.415722000     -3.065330000
6        6.155047000      9.763498000     -4.632296000
6        4.386180000      8.327095000     -3.434537000
6        5.447573000      9.381943000     -3.332384000
1        4.256535000      7.893206000     -4.424257000
1        3.431539000      8.566724000     -2.972212000
1        6.282597000      9.009922000     -2.623113000
1        5.094758000     10.260760000     -2.789570000
1        6.531784000      8.878911000     -5.147602000
1        6.996654000     10.432188000     -4.446786000
1        5.456710000     10.272881000     -5.298850000

34
S6, E =  -1525.896196587011, G = -1525.67970925 
1        0.117573000      0.000970000     -0.169125000
6        1.199472000     -0.046459000     -0.142683000
6        1.948692000      1.125676000     -0.037076000
6        3.348238000      1.042507000      0.008581000
6        3.976998000     -0.191350000     -0.069514000
1        5.057639000     -0.224791000     -0.041166000
6        3.219719000     -1.352918000     -0.185019000
1        3.715867000     -2.313408000     -0.246843000
6        1.833366000     -1.281753000     -0.220168000
1        1.241347000     -2.183791000     -0.309142000
16       4.336570000      2.544293000      0.138648000
8        3.808872000      3.399723000     -0.915560000
8        5.719982000      2.153626000      0.063588000
8        3.979452000      3.083762000      1.496971000
15       1.120584000      2.736446000      0.127662000
46       2.051834000      4.108761000      1.725782000
1       -0.224175000      2.342135000      0.268948000
1        1.075950000      3.282647000     -1.164886000
6       -1.995443000      5.054501000      3.225841000
6        0.237064000      5.032186000      2.016248000
6       -0.689612000      4.289165000      2.972014000
1        0.475908000      6.024200000      2.408702000
1       -0.247197000      5.181152000      1.047179000
1       -0.188619000      4.114710000      3.928665000
1       -0.931133000      3.298334000      2.576421000
1       -1.798814000      6.036375000      3.663182000
1       -2.644889000      4.506631000      3.912652000
1       -2.547330000      5.211347000      2.295810000
6        3.263334000      5.827045000      2.661575000
6        2.913820000      4.990793000      3.672620000
1        2.706579000      6.733182000      2.460440000
1        4.195811000      5.695583000      2.127897000
1        2.069401000      5.206090000      4.314387000
1        3.565334000      4.178721000      3.970249000

34
TS S6-S7, E =  -1525.847089258791, G = -1525.62959666 
46      -1.233971000     -0.793681000      0.059677000
6       -2.293863000     -2.421973000     -0.576256000
15       0.124894000      1.087075000      0.817692000
6        1.773295000      1.112385000      0.032963000
6        2.474779000     -0.088013000     -0.150763000
16       1.789474000     -1.628759000      0.476427000
8        0.550969000     -1.832101000     -0.368906000
8        1.438082000     -1.334008000      1.855830000
8        2.754601000     -2.665326000      0.223055000
6        3.702020000     -0.095870000     -0.798004000
6        4.241318000      1.092981000     -1.278139000
6        3.551551000      2.286791000     -1.112228000
6        2.322159000      2.295573000     -0.461937000
1       -1.982591000     -3.225672000      0.082641000
1        4.221059000     -1.037310000     -0.915737000
1        5.200113000      1.083947000     -1.781274000
1        3.967849000      3.214471000     -1.484477000
1        1.791996000      3.231636000     -0.335680000
1        0.401210000      1.202589000      2.192428000
1       -0.271323000      2.424420000      0.583307000
6       -3.453856000     -1.667192000     -0.235166000
1       -2.049721000     -2.570634000     -1.623347000
1       -4.129485000     -1.402060000     -1.039386000
6       -3.290441000      0.284449000      0.214526000
1       -3.961427000     -1.953389000      0.677418000
6       -3.362728000      1.205884000     -0.993416000
1       -2.362635000      1.442309000     -1.361647000
1       -3.872817000      0.697519000     -1.817010000
6       -4.108020000      2.506052000     -0.669557000
1       -4.162829000      3.150774000     -1.549138000
1       -5.129808000      2.305067000     -0.338249000
1       -3.606155000      3.065874000      0.123142000
1       -2.744121000      0.716329000      1.052964000
1       -4.283758000      0.110553000      0.616908000

34
S7, E =  -1525.881001053077, G = -1525.66422699 
1       -0.016010000      0.048450000     -0.284490000
6       -1.087600000      0.111310000     -0.428700000
6       -1.896790000      0.614500000      0.590590000
6       -3.280560000      0.694530000      0.373280000
6       -3.834560000      0.264870000     -0.824500000
1       -4.905840000      0.332460000     -0.955540000
6       -3.014890000     -0.243120000     -1.826410000
1       -3.450740000     -0.579380000     -2.758780000
6       -1.642500000     -0.317910000     -1.629360000
1       -0.999680000     -0.712520000     -2.406230000
16      -4.362220000      1.335420000      1.658710000
8       -5.716520000      1.200320000      1.194920000
8       -3.964250000      0.630060000      2.863730000
8       -3.987970000      2.808730000      1.740200000
15      -1.169090000      1.260280000      2.139530000
46      -2.297150000      3.358080000      2.808620000
1       -1.203140000      0.154050000      3.008890000
1        0.197920000      1.193680000      1.790110000
6       -3.271070000      5.064310000      3.311610000
6       -2.106960000      5.896000000      3.809700000
1       -3.783880000      5.434990000      2.427370000
1       -3.984620000      4.768530000      4.081910000
6       -1.044700000      4.944480000      4.397080000
1       -1.662910000      6.456280000      2.983370000
1       -2.397060000      6.631070000      4.570290000
6        0.308580000      5.610090000      4.658790000
1       -1.417880000      4.480950000      5.312330000
1       -0.782480000      4.090580000      3.693900000
6        1.349580000      4.677890000      5.270850000
1        0.687570000      6.033750000      3.724330000
1        0.126330000      6.458420000      5.328260000
1        1.568760000      3.837540000      4.606900000
1        2.287490000      5.204570000      5.455500000
1        1.005160000      4.267950000      6.223180000

28
S8, E =   -1447.249174997576 ,G = -1447.08773637 
1        2.221893000     -0.995482000     -1.283165000
6        3.302328000     -1.034179000     -1.351570000
6        4.049400000      0.142823000     -1.299138000
6        5.448352000      0.070451000     -1.374996000
6        6.077102000     -1.157061000     -1.520175000
1        7.156377000     -1.182457000     -1.585208000
6        5.320850000     -2.323424000     -1.582617000
1        5.816724000     -3.279086000     -1.697631000
6        3.936105000     -2.263326000     -1.497031000
1        3.345290000     -3.169265000     -1.544040000
16       6.432083000      1.579105000     -1.315031000
8        5.807981000      2.440458000     -2.309514000
8        7.807343000      1.203087000     -1.511435000
8        6.189404000      2.101652000      0.076261000
15       3.227763000      1.745075000     -1.049165000
46       4.293148000      3.101844000      0.473734000
1        1.906159000      1.343331000     -0.777533000
1        3.057603000      2.300993000     -2.327021000
6        2.508350000      4.001884000      0.894422000
1        2.685523000      4.848566000      1.557434000
1        1.848855000      3.286737000      1.389352000
1        2.033231000      4.361478000     -0.019990000
6        5.249384000      3.855352000      2.420592000
6        5.525606000      4.770008000      1.454911000
1        4.433789000      3.997795000      3.117786000
1        5.934638000      3.042237000      2.624871000
1        4.937768000      5.672333000      1.346844000
1        6.433732000      4.702560000      0.869612000

28
S9, E =  -1447.229761710375, G = -1447.06539273 
1        2.584400000      3.797335000      0.640252000
6        3.657367000      3.732180000      0.772617000
6        4.509630000      4.286156000     -0.183121000
6        5.895269000      4.196356000      0.018405000
6        6.407260000      3.553505000      1.136717000
1        7.480345000      3.494554000      1.256650000
6        5.543941000      2.998171000      2.074885000
1        5.946791000      2.495549000      2.945179000
6        4.170345000      3.089237000      1.893939000
1        3.493759000      2.658668000      2.621439000
16       7.031518000      4.895311000     -1.186943000
8        6.558225000      4.407558000     -2.469836000
8        8.366881000      4.562744000     -0.770698000
8        6.809901000      6.396773000     -1.059612000
15       3.845645000      5.207579000     -1.616625000
46       5.184583000      7.254730000     -2.015710000
1        2.479834000      5.232211000     -1.257315000
1        3.765121000      4.234196000     -2.629787000
6        4.096504000      9.091067000     -3.352450000
6        6.330172000      8.902311000     -2.305990000
6        5.262761000      9.890246000     -2.732105000
1        6.844018000      9.119963000     -1.372791000
1        7.037671000      8.624283000     -3.087869000
1        5.625295000     10.628749000     -3.454581000
1        4.893962000     10.444705000     -1.867290000
1        4.349478000      8.665742000     -4.322343000
1        3.199263000      9.703047000     -3.466071000
1        3.691211000      8.269452000     -2.691387000

28
S10, E = -1447.246507686041, G = -1447.08301064 
1        2.583861000      4.115570000     -0.111490000
6        3.598615000      4.014525000      0.253744000
6        4.660805000      4.525944000     -0.492223000
6        5.965271000      4.393432000      0.006808000
6        6.194252000      3.749038000      1.214337000
1        7.211997000      3.655957000      1.567874000
6        5.126187000      3.235550000      1.942333000
1        5.309993000      2.731831000      2.883074000
6        3.829551000      3.369099000      1.463724000
1        2.995051000      2.970946000      2.027156000
16       7.362812000      5.033461000     -0.930563000
8        7.171414000      4.505377000     -2.271010000
8        8.559997000      4.676079000     -0.217625000
8        7.155205000      6.533759000     -0.902327000
15       4.361643000      5.444279000     -2.042039000
46       5.738300000      7.382064000     -2.200085000
1        2.955157000      5.540200000     -1.999178000
1        4.474512000      4.471974000     -3.051131000
6        4.616793000     10.527737000     -2.809809000
6        6.760402000      9.154802000     -2.483380000
6        5.567144000      9.426012000     -3.264173000
1        6.882866000      9.666112000     -1.533853000
1        7.686282000      8.928852000     -3.000408000
1        4.833068000      8.395677000     -3.223971000
1        5.733166000      9.423676000     -4.341365000
1        4.452103000     10.483531000     -1.733233000
1        3.650049000     10.459232000     -3.310021000
1        5.053142000     11.499384000     -3.049076000
34
S11, E =   -1525.886874589933, G = -1525.66991145 
1       -0.016044000      0.233740000      0.345158000
6        1.061832000      0.138261000      0.390674000
6        1.863963000      0.895922000     -0.463372000
6        3.256773000      0.758999000     -0.377373000
6        3.827070000     -0.127142000      0.525132000
1        4.904425000     -0.215423000      0.557718000
6        3.013657000     -0.882550000      1.363039000
1        3.460708000     -1.574782000      2.065415000
6        1.633063000     -0.747967000      1.297564000
1        0.995705000     -1.333821000      1.947926000
16       4.314354000      1.728241000     -1.459319000
8        3.732223000      1.562245000     -2.782579000
8        5.669286000      1.294174000     -1.249544000
8        4.119076000      3.147783000     -0.967799000
15       1.135964000      2.123547000     -1.606399000
46       2.448775000      4.283715000     -1.603942000
1       -0.207635000      2.070016000     -1.167720000
1        0.974984000      1.411281000     -2.809402000
6        5.813382000      6.965675000     -2.457890000
6        3.743855000      5.882360000     -1.494006000
6        4.761024000      5.857939000     -2.619720000
1        3.178640000      6.816966000     -1.474276000
1        4.208558000      5.715844000     -0.519810000
1        4.264266000      5.979870000     -3.587513000
1        5.262049000      4.889072000     -2.641762000
1        5.352905000      7.957068000     -2.454377000
1        6.535917000      6.933962000     -3.276531000
1        6.363157000      6.848226000     -1.521510000
6        0.737694000      5.621535000     -1.470887000
6        1.110280000      5.515975000     -2.794194000
1       -0.086725000      5.042287000     -1.075652000
1        1.042718000      6.469758000     -0.872357000
1        0.593033000      4.845180000     -3.468514000
1        1.711276000      6.281434000     -3.266209000

34
TS-S11-S12, E =  -1525.865730253862 ,G = -1525.64862535 
46       1.172352000     -0.570157000     -0.209417000
15      -0.838922000     -1.354475000      0.569957000
6       -2.287166000     -0.403473000      0.007655000
6       -2.236401000      0.997543000     -0.036040000
16      -0.768747000      1.865991000      0.546163000
8        0.306088000      1.420482000     -0.410827000
8       -0.538652000      1.322533000      1.876596000
8       -1.030860000      3.276711000      0.427797000
6       -3.321753000      1.722844000     -0.505250000
6       -4.464622000      1.061014000     -0.943061000
6       -4.521364000     -0.326025000     -0.913763000
6       -3.435011000     -1.055595000     -0.442776000
1       -3.256134000      2.802238000     -0.520483000
1       -5.309247000      1.631905000     -1.308098000
1       -5.408524000     -0.844492000     -1.254887000
1       -3.486553000     -2.137496000     -0.424475000
1       -0.971706000     -1.428915000      1.966768000
1       -1.239093000     -2.662981000      0.233296000
1        3.393781000     -1.728086000     -1.751130000
6        3.188983000     -1.602167000     -0.696557000
6        2.133752000     -2.381715000     -0.138443000
1        4.068942000     -1.434403000     -0.090510000
1        2.230522000     -2.711968000      0.891395000
6        3.084296000      0.519470000     -0.842058000
1        2.341872000      1.089059000     -1.402347000
1        1.623652000     -3.087001000     -0.786789000
1        3.908344000      0.315437000     -1.517042000
6        3.549433000      1.223550000      0.417460000
1        2.708739000      1.412647000      1.086747000
1        4.255923000      0.591095000      0.964361000
6        4.224927000      2.560371000      0.080489000
1        4.571593000      3.052466000      0.991496000
1        5.088213000      2.417735000     -0.574737000
1        3.526623000      3.234308000     -0.418554000

34
S12, E =  -1525.903829616488, G =  -1525.68435783 
1       -0.168392000      0.230220000     -0.826204000
6        0.824778000     -0.065079000     -0.510008000
6        1.822713000      0.895709000     -0.343238000
6        3.098771000      0.497493000      0.082535000
6        3.365980000     -0.843221000      0.314728000
1        4.360070000     -1.124737000      0.634494000
6        2.366846000     -1.795223000      0.134659000
1        2.582404000     -2.840352000      0.318380000
6        1.098202000     -1.408298000     -0.276037000
1        0.318638000     -2.146509000     -0.414728000
16       4.410357000      1.720640000      0.292756000
8        5.605064000      1.005021000      0.654140000
8        4.401904000      2.448217000     -0.968313000
8        3.907980000      2.581656000      1.419692000
15       1.441996000      2.651574000     -0.604933000
46       2.296388000      3.952225000      0.963124000
1        1.852469000      2.963608000     -1.910206000
1        0.045449000      2.623170000     -0.773466000
6        0.882541000      5.389095000      0.762641000
6        1.055661000      6.101367000      2.098578000
1       -0.131131000      5.021435000      0.606292000
1        1.175137000      6.011679000     -0.087321000
6        2.541631000      6.227689000      2.488334000
1        0.610930000      7.104743000      2.066624000
1        0.524296000      5.556476000      2.883887000
6        2.761114000      6.841478000      3.872326000
1        3.050877000      5.236248000      2.510791000
1        3.071422000      6.816649000      1.734149000
6        4.232976000      6.994385000      4.246865000
1        2.268721000      7.820298000      3.888192000
1        2.249084000      6.229418000      4.621268000
1        4.759392000      7.631886000      3.532379000
1        4.341738000      7.443481000      5.235793000
1        4.740368000      6.026917000      4.263789000

25
S-ety-1,  E = -1507.333704614042, G = -1507.20493607
1        2.204528000     -1.010835000     -1.302461000
6        3.284622000     -1.048572000     -1.374399000
6        4.032360000      0.125827000     -1.293524000
6        5.431798000      0.053040000     -1.366836000
6        6.062699000     -1.169935000     -1.536943000
1        7.142217000     -1.197082000     -1.593663000
6        5.304225000     -2.332825000     -1.631418000
1        5.799416000     -3.286070000     -1.766266000
6        3.919378000     -2.273441000     -1.549300000
1        3.328962000     -3.178010000     -1.618921000
16       6.417646000      1.555033000     -1.281730000
8        5.857464000      2.421979000     -2.299105000
8        7.800060000      1.177587000     -1.365376000
8        6.118886000      2.100979000      0.114481000
15       3.227398000      1.722137000     -0.992181000
46       4.356846000      3.063027000      0.479863000
1        1.925240000      1.363802000     -0.610548000
1        3.004272000      2.311418000     -2.245629000
9        2.691390000      3.965073000      0.892004000
6        5.269125000      3.936674000      2.418799000
6        5.508098000      4.830589000      1.426562000
1        4.385990000      4.019024000      3.039297000
1        6.011603000      3.198851000      2.696103000
1        4.818803000      5.642600000      1.233280000
1        6.445756000      4.828636000      0.885341000

25
TS-S-ety-1-2, E =  -1507.296404797793, G = -1507.16693398 
46       1.544714000     -0.171449000     -0.094150000
15      -0.190757000     -1.487181000      0.805724000
1       -0.319427000     -1.499904000      2.205553000
1       -0.171569000     -2.873507000      0.555112000
6       -1.838970000     -1.033020000      0.182849000
6       -2.775934000     -2.003954000     -0.169529000
1       -2.547159000     -3.053307000     -0.029370000
6       -4.007846000     -1.634437000     -0.698663000
1       -4.729222000     -2.397936000     -0.960823000
6       -4.308634000     -0.292154000     -0.889284000
1       -5.267219000     -0.003148000     -1.301315000
6       -3.378497000      0.686878000     -0.554966000
1       -3.590757000      1.737169000     -0.700554000
6       -2.151031000      0.318616000     -0.024482000
16      -0.963956000      1.587671000      0.429942000
8        0.224623000      1.305991000     -0.491346000
8       -0.625016000      1.307114000      1.810226000
8       -1.531618000      2.862545000      0.091527000
6        3.185675000      0.928643000     -0.885149000
1        3.238490000      1.809640000     -0.254487000
1        2.926279000      1.118525000     -1.921153000
6        4.116893000     -0.113531000     -0.625837000
1        4.778808000     -0.039853000      0.226912000
1        4.495263000     -0.716175000     -1.441009000
9        3.161924000     -1.440785000      0.071914000

25
S-ety-2, E = -1507.300717621694, G =  -1507.17086292
1        0.929932000      1.579886000      6.929578000
6        2.003965000      1.542500000      6.795056000
6        2.745637000      2.723760000      6.794110000
6        4.136991000      2.646333000      6.631643000
6        4.762349000      1.420021000      6.457755000
1        5.835766000      1.395645000      6.329379000
6        4.006944000      0.252215000      6.449711000
1        4.496643000     -0.703448000      6.311413000
6        2.630256000      0.313202000      6.619898000
1        2.038932000     -0.593759000      6.615606000
16       5.125387000      4.146417000      6.618725000
8        4.471755000      5.019347000      5.663880000
8        6.493784000      3.768739000      6.397309000
8        4.976974000      4.684928000      8.042128000
15       1.955190000      4.339513000      7.106379000
46       3.305152000      5.717081000      8.577745000
1        0.665331000      3.913132000      7.486981000
1        1.648779000      4.825670000      5.822437000
6        4.406591000      6.896295000      9.830835000
6        3.262801000      7.691221000     10.370649000
1        5.113769000      7.460083000      9.228241000
1        4.906279000      6.259839000     10.556351000
1        3.258095000      8.749321000     10.120845000
1        3.031024000      7.533077000     11.421016000
9        2.047912000      7.168580000      9.670708000

25
S-ety-3, E =  -1507.325175760827, G =  -1507.19642614
1        2.161650000     -1.012044000     -1.405010000
6        3.242855000     -1.063965000     -1.445076000
6        4.007140000      0.099748000     -1.377054000
6        5.405012000      0.010065000     -1.413182000
6        6.026759000     -1.221839000     -1.532875000
1        7.107277000     -1.261722000     -1.561423000
6        5.254772000     -2.377728000     -1.613123000
1        5.740212000     -3.340839000     -1.707555000
6        3.868679000     -2.300237000     -1.568866000
1        3.270042000     -3.200057000     -1.628534000
16       6.365920000      1.525594000     -1.328525000
8        5.781002000      2.364017000     -2.362152000
8        7.754406000      1.176998000     -1.414532000
8        6.027210000      2.065075000      0.050292000
15       3.233031000      1.723264000     -1.155118000
46       4.229342000      3.020653000      0.435105000
1        1.893292000      1.369139000     -0.898692000
1        3.106238000      2.303307000     -2.426383000
6        2.402138000      3.557172000      1.505335000
6        2.654245000      4.527825000      0.561119000
1        1.639530000      2.805093000      1.347048000
1        2.788095000      3.664557000      2.510253000
1        2.097157000      4.566729000     -0.366921000
1        3.238783000      5.400667000      0.820097000
9        5.107282000      4.092049000      1.804952000

25
TS-S-ety-3-4, E = -1507.301317956418, G = -1507.17315897
46       1.588110000     -0.055010000     -0.154160000
15      -0.036870000     -1.386080000      0.813330000
1       -0.082980000     -1.367250000      2.224300000
1        0.096060000     -2.780600000      0.590670000
6       -1.721770000     -1.077470000      0.198350000
6       -2.584660000     -2.136370000     -0.113200000
1       -2.268520000     -3.164990000      0.039490000
6       -3.860180000     -1.874720000     -0.618760000
1       -4.526330000     -2.700720000     -0.850180000
6       -4.273940000     -0.558690000     -0.824800000
1       -5.266090000     -0.356590000     -1.218240000
6       -3.414980000      0.504040000     -0.531750000
1       -3.717160000      1.533920000     -0.690070000
6       -2.143010000      0.248530000     -0.027160000
16      -1.020000000      1.602450000      0.371750000
8        0.128570000      1.368820000     -0.611240000
8       -0.597260000      1.298210000      1.740470000
8       -1.711710000      2.842060000      0.092650000
6        3.166870000     -1.556870000      0.268920000
1        3.146360000     -1.641590000      1.353380000
1        2.857780000     -2.434070000     -0.294890000
6        4.024180000     -0.641040000     -0.319670000
1        4.578510000      0.072940000      0.276520000
1        4.305650000     -0.723250000     -1.361730000
9        2.998350000      1.080840000     -1.010270000

25
S-ety-4, E = -1507.323646438734, G = -1507.19284274 
1        1.231750000      1.732534000      5.959436000
6        2.312081000      1.727307000      6.039504000
6        3.007293000      2.918142000      6.249826000
6        4.404324000      2.891302000      6.369272000
6        5.088162000      1.690710000      6.259005000
1        6.165935000      1.697392000      6.349192000
6        4.386956000      0.508743000      6.037098000
1        4.926051000     -0.426490000      5.952671000
6        3.002800000      0.525365000      5.927942000
1        2.456245000     -0.393495000      5.758425000
16       5.313036000      4.428322000      6.625579000
8        4.837581000      5.287630000      5.552293000
8        6.711529000      4.098706000      6.668166000
8        4.811348000      4.905249000      7.965267000
15       2.105495000      4.479006000      6.439886000
46       2.846171000      5.715885000      8.096458000
1        0.768669000      4.045506000      6.503641000
1        2.118757000      5.117778000      5.190798000
6        1.049869000      6.602017000      8.467452000
6        1.541438000      7.681830000      9.397696000
1        0.388673000      5.885997000      8.955783000
1        0.566641000      7.011402000      7.581259000
1        0.980276000      7.789515000     10.325387000
1        1.669607000      8.649552000      8.917092000
9        2.882402000      7.295403000      9.815393000

30
C1, E(solv) = -1855.182277, G(solv) = -1855.000965 **Several rotamers can be found for structure C1. The rotamer chosen has a structure closest to that of the lutidine complex characterized by X-ray crystallography.**
1        0.025358000      2.587771000     -2.422274000
6        0.867493000      2.680977000     -1.748445000
6        2.097715000      3.127713000     -2.230226000
6        3.170371000      3.267661000     -1.334076000
6        3.014444000      2.938448000      0.005259000
1        3.850279000      3.052272000      0.680872000
6        1.785066000      2.478290000      0.468015000
1        1.668560000      2.224711000      1.513739000
6        0.712934000      2.354077000     -0.405237000
1       -0.246763000      2.005851000     -0.046059000
16       4.770889000      3.853634000     -1.898622000
8        5.244981000      2.882462000     -2.868977000
8        5.593886000      4.075715000     -0.731303000
8        4.473882000      5.191641000     -2.552005000
15       2.277805000      3.567851000     -3.978531000
46       3.549472000      5.389742000     -4.375999000
1        0.968862000      3.582904000     -4.476047000
1        2.806407000      2.422166000     -4.593663000
9        2.620676000      5.655252000     -6.083821000
7        4.775690000      7.054295000     -4.816189000
6        4.230802000      8.268694000     -4.972319000
6        4.993056000      9.375932000     -5.306532000
6        6.094605000      6.897467000     -4.994221000
6        6.918197000      7.955921000     -5.340886000
6        6.359764000      9.217926000     -5.497342000
1        3.161985000      8.342643000     -4.827555000
1        6.979496000     10.064254000     -5.763900000
1        4.515519000     10.339780000     -5.415223000
1        6.489172000      5.900903000     -4.851175000
1        7.976425000      7.784870000     -5.481166000

36
TS-C1-7, E(solv) = -1855.142143, G(solv) = -1854.940759
46      -0.747607000      0.868947000      0.107689000
8        0.119862000     -0.435792000      1.415229000
16       1.637264000     -0.252878000      1.850133000
8        1.966028000      1.189784000      2.028656000
8        1.917326000     -1.210789000      2.936945000
15       1.241938000      1.316552000     -0.959856000
6        2.440285000     -0.070910000     -0.839821000
6        2.565767000     -0.780535000      0.379812000
6        3.415122000     -1.889956000      0.492300000
6        4.154345000     -2.312226000     -0.625498000
6        4.032723000     -1.629534000     -1.847109000
6        3.177577000     -0.519260000     -1.955606000
1        3.479293000     -2.406836000      1.461278000
1        4.825309000     -3.180799000     -0.540986000
1        4.607482000     -1.960111000     -2.725770000
1        3.085198000      0.006122000     -2.919256000
9       -1.687890000      1.999828000     -1.176753000
6       -2.026314000      1.746800000      1.949806000
6       -0.965021000      2.605634000      1.834796000
1       -3.017779000      2.025783000      1.565157000
1       -1.924405000      0.865039000      2.596695000
1        0.024674000      2.456398000      2.299644000
9       -1.102545000      3.811240000      1.258597000
6       -3.283927000     -0.409879000     -1.188710000
6       -2.319146000     -1.894696000      0.333270000
6       -4.302925000     -1.322951000     -1.495321000
6       -3.304516000     -2.860640000      0.080877000
6       -4.315379000     -2.570171000     -0.849669000
1       -5.074172000     -1.052336000     -2.231709000
1       -3.273008000     -3.824247000      0.610677000
1       -5.103396000     -3.307274000     -1.069169000
7       -2.317448000     -0.699857000     -0.292347000
1       -1.496558000     -2.058921000      1.049115000
1       -3.195109000      0.591240000     -1.645929000
1        1.212106000      1.543226000     -2.371180000
1        1.996444000      2.462315000     -0.556524000

25
C7, E(solv) = -1855.161469, G(solv) = -1854.980181 
1        2.214358000     -1.025167000     -1.230265000
6        3.291898000     -1.055437000     -1.336208000
6        4.032775000      0.125421000     -1.298347000
6        5.429405000      0.062649000     -1.414999000
6        6.065247000     -1.157427000     -1.585373000
1        7.142735000     -1.177056000     -1.674966000
6        5.313532000     -2.327481000     -1.637106000
1        5.812122000     -3.278960000     -1.771846000
6        3.931415000     -2.277737000     -1.511869000
1        3.346788000     -3.187999000     -1.547905000
16       6.399352000      1.576159000     -1.380358000
8        5.795114000      2.422797000     -2.390533000
8        7.783011000      1.215617000     -1.502717000
8        6.133918000      2.134717000      0.017319000
15       3.226985000      1.720626000     -1.000476000
46       4.380510000      3.095151000      0.408250000
1        1.940262000      1.363318000     -0.568306000
1        2.959771000      2.290586000     -2.254143000
9        2.721555000      4.006928000      0.847832000
6        5.166260000      4.000766000      2.482402000
6        5.563648000      4.773263000      1.449029000
1        4.202403000      4.063847000      2.971382000
9        6.005840000      3.160901000      3.087676000
1        4.908285000      5.564188000      1.112135000
1        6.581581000      4.729861000      1.086830000

25
TS-C7-8, E(solv) = -1855.131205, G(solv) = -1854.948654 
46       1.323160000     -0.090262000      0.054663000
15      -0.397843000     -1.430333000      0.919133000
1       -0.598042000     -1.387633000      2.309469000
1       -0.306391000     -2.822456000      0.726888000
6       -2.022393000     -1.064800000      0.188223000
6       -2.896122000     -2.084215000     -0.188234000
1       -2.634164000     -3.118592000     -0.002400000
6       -4.107616000     -1.781664000     -0.800706000
1       -4.780634000     -2.581824000     -1.081329000
6       -4.449637000     -0.459229000     -1.050913000
1       -5.392242000     -0.222691000     -1.528060000
6       -3.581397000      0.567408000     -0.693171000
1       -3.826390000      1.603202000     -0.884167000
6       -2.374812000      0.266173000     -0.079506000
16      -1.267178000      1.594756000      0.403775000
8       -0.017356000      1.338767000     -0.441469000
8       -0.994923000      1.363124000      1.807878000
8       -1.864033000      2.836502000     -0.000264000
6        2.968932000      1.014062000     -0.721558000
1        2.949820000      1.948361000     -0.170175000
1        2.841705000      1.096826000     -1.795401000
6        3.940479000      0.085162000     -0.283045000
1        4.454375000      0.183720000      0.665187000
9        4.644757000     -0.588190000     -1.170981000
9        2.954014000     -1.307253000      0.309012000

25
C8, E(solv) = -1855.1361, G(solv) = -1854.952933 
1        0.945136000      1.528392000      6.935004000
6        2.017097000      1.510862000      6.781600000
6        2.741809000      2.702439000      6.799588000
6        4.131057000      2.650381000      6.612320000
6        4.771518000      1.438767000      6.396125000
1        5.842871000      1.433585000      6.249699000
6        4.032902000      0.260546000      6.369595000
1        4.534137000     -0.683681000      6.198374000
6        2.658501000      0.296300000      6.563704000
1        2.080576000     -0.619012000      6.545275000
16       5.096218000      4.164746000      6.622813000
8        4.409752000      5.056014000      5.708877000
8        6.465701000      3.816724000      6.365553000
8        4.969199000      4.660866000      8.065854000
15       1.932028000      4.296070000      7.166023000
46       3.288411000      5.651011000      8.647079000
1        0.657054000      3.843224000      7.563660000
1        1.594606000      4.814879000      5.903171000
6        4.377119000      6.789259000      9.948214000
6        3.316158000      7.795215000     10.200789000
1        5.275149000      7.196398000      9.493721000
1        4.592991000      6.175584000     10.821563000
1        3.344706000      8.703135000      9.600992000
9        3.113135000      8.124278000     11.494947000
9        2.068378000      7.143631000      9.793860000

36
C9, E(solv) = -1855.186837, G(solv) = -1854.97977 
1        0.315556000     -0.449516000      0.058503000
6        1.290387000     -0.168629000      0.436713000
6        2.141650000      0.608231000     -0.349997000
6        3.394216000      0.969924000      0.171868000
6        3.784820000      0.549310000      1.436379000
1        4.755608000      0.837161000      1.814748000
6        2.926952000     -0.233705000      2.202723000
1        3.234988000     -0.560218000      3.187787000
6        1.680910000     -0.590146000      1.704001000
1        1.008697000     -1.197066000      2.297201000
16       4.522164000      1.967973000     -0.801462000
8        4.697000000      1.253045000     -2.056815000
8        5.713731000      2.185168000     -0.008537000
8        3.801414000      3.279314000     -1.002831000
15       1.595663000      1.219620000     -1.981963000
46       2.224469000      3.525557000     -2.354209000
6        3.400393000      5.865887000     -3.827947000
7        0.678655000      3.924862000     -3.636724000
6       -0.409491000      4.587622000     -3.209761000
6        0.722036000      3.500199000     -4.911846000
6       -0.318422000      3.723397000     -5.797051000
6       -1.488332000      4.841436000     -4.040192000
1       -0.405360000      4.915580000     -2.180484000
6       -1.445938000      4.404879000     -5.357367000
1        1.614117000      2.972128000     -5.217648000
1       -0.234931000      3.364263000     -6.813381000
1       -2.342401000      5.376925000     -3.649349000
1       -2.273981000      4.592726000     -6.028275000
1        0.237740000      0.854582000     -1.949904000
1        2.066913000      0.241569000     -2.876837000
6        2.822636000      5.509260000     -2.504019000
1        2.722919000      5.776302000     -4.677267000
9        4.524271000      5.115538000     -4.116646000
1        1.954317000      6.143078000     -2.314525000
1        3.570251000      5.653463000     -1.723427000
9        3.848302000      7.191148000     -3.835418000

36
TS-C9-5, E(solv) = -1855.148042, G(solv) = -1854.946767
46      -1.988870000     -0.838029000     -0.739962000
15      -0.945796000      2.320751000     -0.696181000
6        0.633222000      2.266748000      0.293337000
6        1.135977000      1.084947000      0.896504000
16       0.294892000     -0.515473000      0.775380000
8        0.256857000     -0.892925000     -0.716431000
8       -1.202882000     -0.253156000      1.134946000
8        0.998768000     -1.453156000      1.666411000
6        2.352426000      1.074470000      1.601811000
6        3.117640000      2.245410000      1.699035000
6        2.656430000      3.422611000      1.090209000
6        1.431462000      3.428804000      0.403631000
1        2.679866000      0.132896000      2.065589000
1        4.070382000      2.234537000      2.249806000
1        3.244987000      4.350704000      1.157244000
1        1.075829000      4.366914000     -0.050315000
1       -0.932319000      3.755138000     -0.853950000
1       -1.858735000      2.367922000      0.411927000
6       -3.980889000     -0.770451000     -0.358721000
1       -4.529540000     -0.604744000     -1.309127000
1       -4.252843000     -1.764687000      0.062107000
6       -4.411909000      0.299092000      0.617275000
1       -4.062086000      1.321883000      0.345737000
9       -3.986558000      0.025850000      1.888023000
9       -5.798632000      0.344312000      0.658655000
6       -2.562262000     -2.292819000     -5.290327000
6       -1.675655000     -1.262551000     -4.936915000
6       -1.598281000     -0.855010000     -3.600986000
7       -2.358747000     -1.424178000     -2.628697000
6       -3.221190000     -2.415839000     -2.966500000
6       -3.344739000     -2.877031000     -4.282977000
1       -2.640583000     -2.634843000     -6.333383000
1       -1.040106000     -0.769469000     -5.686552000
1       -0.912975000     -0.060221000     -3.269502000
1       -3.816799000     -2.844036000     -2.148177000
1       -4.051039000     -3.690437000     -4.503794000

30
C2, E(solv) = -1855.182379, G(solv) = -1854.997794
1        0.353875000     -0.381139000      0.065537000
6        1.368040000     -0.182264000      0.387942000
6        2.233976000      0.538468000     -0.433693000
6        3.537666000      0.801365000      0.013438000
6        3.967032000      0.338236000      1.248200000
1        4.974762000      0.551893000      1.575857000
6        3.095912000     -0.390955000      2.053290000
1        3.433133000     -0.750828000      3.016790000
6        1.800514000     -0.649360000      1.625384000
1        1.120378000     -1.211464000      2.252211000
16       4.665194000      1.723075000     -1.028571000
8        4.768907000      0.963509000     -2.264095000
8        5.885411000      1.940690000     -0.286472000
8        3.964872000      3.047423000     -1.252228000
15       1.649357000      1.172577000     -2.029048000
46       2.321245000      3.278664000     -2.475049000
9        2.895325000      5.168589000     -2.769793000
7        0.733020000      3.688964000     -3.665464000
6        0.037490000      4.806808000     -3.398476000
6        0.411658000      2.951739000     -4.741618000
6       -0.626470000      3.306228000     -5.584723000
6       -1.017565000      5.213113000     -4.197260000
1        0.354123000      5.378835000     -2.539738000
6       -1.358097000      4.453966000     -5.308602000
1        1.008541000      2.070958000     -4.930096000
1       -0.846787000      2.686185000     -6.442380000
1       -1.553663000      6.117134000     -3.944239000
1       -2.176605000      4.752768000     -5.950383000
1        0.264187000      0.967944000     -1.952544000
1        2.018311000      0.211979000     -2.984606000

30
TS-C1-2, E(solv) = -1855.126813, G(Solv) = -1854.944987
46      -1.080518000      0.247111000     -0.470624000
15       1.041110000      0.540587000      1.808099000
6        2.636849000     -0.101946000      1.057391000
6        2.744556000     -0.505591000     -0.294635000
16       1.353486000     -0.461065000     -1.446091000
8        0.737606000      0.954766000     -1.377606000
8        0.232717000     -1.356307000     -0.818742000
8        1.841694000     -0.907933000     -2.758088000
1        1.116941000     -0.305240000      2.973751000
1        1.669698000      1.640731000      2.495728000
6        3.953508000     -0.977709000     -0.836866000
6        5.093889000     -1.056841000     -0.027728000
6        5.017261000     -0.663643000      1.317597000
6        3.804713000     -0.194535000      1.845378000
9       -2.126455000      1.869850000     -0.272970000
1        3.976462000     -1.273927000     -1.894811000
1        6.040858000     -1.424055000     -0.450662000
1        5.906720000     -0.719542000      1.963432000
1        3.758576000      0.112694000      2.901368000
6       -2.538820000     -2.120004000      0.361346000
6       -3.741504000     -0.124151000      0.683197000
6       -3.588339000     -2.879352000      0.887336000
1       -1.600134000     -2.567253000      0.000051000
6       -4.824393000     -0.829596000      1.218140000
1       -3.693548000      0.970153000      0.551291000
6       -4.752937000     -2.227382000      1.324450000
1       -3.484438000     -3.972042000      0.947318000
1       -5.715464000     -0.275261000      1.546164000
1       -5.593319000     -2.802637000      1.741214000
7       -2.625426000     -0.770786000      0.266649000

36
TS-C2-3, E(solv) = -1855.135806, G(solv) = -1854.933582 
1       -1.207811000      0.752151000      1.227381000
6       -0.495091000      1.429225000      1.725086000
6        0.644614000      1.887285000      1.033833000
6        1.550292000      2.755706000      1.685999000
6        1.334336000      3.143879000      3.012355000
1        2.071443000      3.810561000      3.484143000
6        0.198354000      2.677860000      3.697005000
1        0.025173000      2.984183000      4.739934000
6       -0.714958000      1.824210000      3.056047000
1       -1.601866000      1.457217000      3.594007000
16       3.027566000      3.351743000      0.797443000
8        3.583812000      2.092762000      0.198898000
8        3.851611000      4.087254000      1.779227000
8        2.453091000      4.282200000     -0.292510000
15       0.917577000      1.500662000     -0.727684000
46       1.188087000      3.371099000     -1.918966000
9        1.441377000      5.026282000     -2.970748000
7       -0.873013000      3.640002000     -2.324046000
6       -1.169078000      4.331819000     -3.451262000
6       -1.875761000      3.252457000     -1.503162000
6       -3.219184000      3.514100000     -1.793942000
6       -2.490875000      4.620830000     -3.809533000
1       -0.290234000      4.683216000     -4.014661000
6       -3.538340000      4.201895000     -2.974910000
1       -1.589450000      2.739865000     -0.572577000
1       -3.997872000      3.187067000     -1.090047000
1       -2.685540000      5.178731000     -4.736763000
1       -4.585781000      4.418600000     -3.233113000
1       -0.261941000      0.741801000     -1.025486000
1        1.933526000      0.511531000     -0.828572000
6        2.546242000      2.523810000     -3.781192000
6        3.420141000      2.188668000     -2.791470000
1        2.492637000      3.571752000     -4.113063000
1        2.013264000      1.740375000     -4.340700000
1        4.066339000      2.873561000     -2.222397000
9        3.593744000      0.899956000     -2.450835000

25
C3, E(solv) = -1855.163784, G(solv) = -1854.981023 
1        2.203893000     -0.844145000     -1.157368000
6        3.278842000     -0.931687000     -1.258318000
6        4.070059000      0.209666000     -1.379932000
6        5.460407000      0.075358000     -1.492269000
6        6.046614000     -1.179496000     -1.500324000
1        7.121827000     -1.254074000     -1.590998000
6        5.246791000     -2.313956000     -1.391449000
1        5.704809000     -3.294904000     -1.398631000
6        3.868607000     -2.191518000     -1.270207000
1        3.248156000     -3.074123000     -1.182824000
16       6.459342000      1.559331000     -1.654049000
8        5.834782000      2.283858000     -2.747411000
8        7.831673000      1.160265000     -1.772515000
8        6.219425000      2.275329000     -0.333608000
15       3.343168000      1.867210000     -1.309042000
46       4.475933000      3.312150000      0.049778000
1        2.016084000      1.585726000     -0.932365000
1        3.157977000      2.309304000     -2.626557000
9        5.457341000      4.532982000      1.220720000
6        3.016004000      4.952459000      0.010009000
6        2.731462000      4.116076000      1.059605000
1        3.683443000      5.802715000      0.054256000
9        2.233915000      4.948714000     -1.084101000
1        3.191719000      4.315621000      2.016915000
1        1.858485000      3.478879000      1.021078000

25
TS-C3-4, E(solv) = -1855.145634, G(solv) = -1854.962797 
1        1.227266000      1.724602000      6.017240000
6        2.307686000      1.734158000      6.094640000
6        2.990049000      2.937299000      6.268190000
6        4.386251000      2.926745000      6.385002000
6        5.087652000      1.734154000      6.312438000
1        6.165047000      1.755215000      6.405086000
6        4.398331000      0.539181000      6.125820000
1        4.946738000     -0.392588000      6.068711000
6        3.013594000      0.537995000      6.017934000
1        2.478091000     -0.392050000      5.876721000
16       5.248401000      4.487676000      6.602735000
8        4.775808000      5.307145000      5.500906000
8        6.651569000      4.206690000      6.711344000
8        4.701299000      4.991074000      7.928234000
15       2.096934000      4.507467000      6.421854000
46       2.827509000      5.840473000      8.076826000
1        0.762683000      4.066241000      6.518774000
1        2.078725000      5.085373000      5.142197000
6        0.845463000      6.748015000      8.320101000
6        1.344403000      7.547480000      9.320927000
1        0.147726000      5.968376000      8.599926000
1        0.709963000      7.226028000      7.356845000
9        1.089207000      7.281537000     10.573237000
1        1.834990000      8.497466000      9.169099000
9        3.457716000      6.999556000      9.589742000

25
C4, E(solv) = -1855.164087, G(solv) = -1854.980321 
1        1.236213000      1.731664000      5.933494000
6        2.316482000      1.724467000      6.013595000
6        3.013188000      2.910576000      6.244998000
6        4.410112000      2.880607000      6.365399000
6        5.093071000      1.681887000      6.234183000
1        6.170745000      1.685599000      6.325630000
6        4.390683000      0.504799000      5.990466000
1        4.928946000     -0.429250000      5.889897000
6        3.006650000      0.524381000      5.880882000
1        2.459545000     -0.390896000      5.694992000
16       5.319359000      4.411476000      6.651397000
8        4.841243000      5.293885000      5.598309000
8        6.717414000      4.083067000      6.688918000
8        4.816537000      4.861272000      8.002330000
15       2.110884000      4.466658000      6.458875000
46       2.864334000      5.674029000      8.132686000
1        0.773760000      4.035823000      6.521800000
1        2.123079000      5.133469000      5.224801000
6        1.067914000      6.554107000      8.516489000
6        1.571273000      7.729393000      9.292639000
1        0.490413000      5.887449000      9.159440000
1        0.470228000      6.866453000      7.662075000
9        0.778208000      8.079496000     10.339665000
1        1.789419000      8.625528000      8.712365000
9        2.813398000      7.339374000      9.869208000

36
C5, E(solv) = -1855.203045, G(solv) = -1854.993759 
1        1.282745000      2.124548000     -1.610229000
6        2.336962000      1.885379000     -1.671521000
6        3.118654000      2.439456000     -2.685804000
6        4.487109000      2.126972000     -2.735915000
6        5.045771000      1.268137000     -1.799305000
1        6.100228000      1.037241000     -1.856242000
6        4.251007000      0.715467000     -0.798925000
1        4.693451000      0.046941000     -0.071464000
6        2.899161000      1.024263000     -0.734286000
1        2.277522000      0.599483000      0.043462000
16       5.532371000      2.808636000     -4.028423000
8        4.918809000      2.385238000     -5.281271000
8        6.881843000      2.335759000     -3.789933000
8        5.448829000      4.294004000     -3.844119000
15       2.358836000      3.595996000     -3.868035000
46       3.621419000      5.397132000     -4.335449000
1        1.093207000      3.793481000     -3.294436000
1        2.011126000      2.812215000     -4.980089000
7        4.867490000      7.073680000     -4.772210000
6        4.895909000      7.658551000     -5.978248000
6        5.768503000      8.691620000     -6.280284000
6        5.714872000      7.504351000     -3.825406000
6        6.610257000      8.537325000     -4.048794000
6        6.640100000      9.143322000     -5.298220000
1        4.202912000      7.282992000     -6.718441000
1        7.330780000      9.951184000     -5.502949000
1        5.757464000      9.127252000     -7.269887000
1        5.671426000      7.000244000     -2.870123000
1        7.269961000      8.852765000     -3.252271000
6        1.927391000      6.474338000     -4.761744000
6        1.353398000      7.151640000     -3.559047000
1        1.151937000      5.842287000     -5.197021000
1        2.204822000      7.232293000     -5.496557000
9        0.261963000      7.938706000     -3.925111000
9        2.250399000      8.033705000     -2.989688000
1        1.001766000      6.489315000     -2.768267000

35
C10 , E(solv) = -1855.108135 , G(solv) = -1854.883282 
1        1.335425000      2.130738000     -1.416850000
6        2.380287000      1.894546000     -1.572275000
6        3.084289000      2.479194000     -2.624014000
6        4.444181000      2.175523000     -2.793492000
6        5.080154000      1.288734000     -1.940137000
1        6.127936000      1.065408000     -2.084302000
6        4.361631000      0.697368000     -0.903143000
1        4.858608000      0.003500000     -0.237790000
6        3.019415000      1.000041000     -0.718875000
1        2.463488000      0.544692000      0.090134000
16       5.350482000      2.935320000     -4.131131000
8        4.632519000      2.595726000     -5.347442000
8        6.733487000      2.541525000     -4.034557000
8        5.232049000      4.428781000     -3.844517000
15       2.244067000      3.645835000     -3.715337000
46       3.502271000      5.512683000     -4.192117000
1        1.024519000      3.888065000     -3.073183000
1        1.867148000      2.961371000     -4.877531000
7        4.802429000      7.122435000     -4.637334000
6        5.090427000      7.435175000     -5.910151000
6        6.038370000      8.391986000     -6.229115000
6        5.452828000      7.742723000     -3.640197000
6        6.410225000      8.711143000     -3.886556000
6        6.709271000      9.042832000     -5.201919000
1        4.555058000      6.900132000     -6.682695000
1        7.455898000      9.794297000     -5.422950000
1        6.242555000      8.612407000     -7.267493000
1        5.199920000      7.448401000     -2.630673000
1        6.909982000      9.188209000     -3.055194000
6        1.747465000      6.541991000     -5.019848000
6        1.857947000      6.997926000     -3.733418000
1        2.195429000      7.117987000     -5.817634000
1        0.958527000      5.851926000     -5.287364000
1        2.405133000      7.878051000     -3.421085000
9        1.043727000      6.544299000     -2.777675000

35
C11, E(solv) = -1855.108326, G(solv) =  -1854.885184 
1        0.214994000     -0.105962000      0.268289000
6        1.251615000      0.067570000      0.527168000
6        2.094868000      0.735950000     -0.359564000
6        3.429566000      0.969767000      0.006687000
6        3.914645000      0.524320000      1.225953000
1        4.944804000      0.713531000      1.493225000
6        3.067093000     -0.158242000      2.095457000
1        3.447159000     -0.506941000      3.046818000
6        1.741697000     -0.383656000      1.748916000
1        1.082129000     -0.908793000      2.427257000
16       4.509925000      1.842695000     -1.115925000
8        4.489691000      1.094764000     -2.360720000
8        5.781238000      2.043574000     -0.469065000
8        3.823026000      3.195524000     -1.295391000
15       1.440765000      1.331479000     -1.933586000
46       2.209540000      3.422008000     -2.523319000
6        3.327250000      5.289025000     -3.394209000
7        0.594961000      3.691771000     -3.738399000
6       -0.548363000      4.210320000     -3.255808000
6        0.682526000      3.372415000     -5.042043000
6       -0.376023000      3.573137000     -5.909485000
6       -1.641670000      4.436956000     -4.072073000
1       -0.574973000      4.441614000     -2.200416000
6       -1.557639000      4.114885000     -5.420607000
1        1.618065000      2.951591000     -5.382658000
1       -0.264000000      3.304232000     -6.950363000
1       -2.540961000      4.858555000     -3.645614000
1       -2.399898000      4.281237000     -6.079093000
1        0.052277000      1.220763000     -1.789736000
1        1.731897000      0.372433000     -2.913106000
6        2.630375000      5.865467000     -2.393873000
1        2.907486000      5.302642000     -4.390080000
1        4.371280000      5.036089000     -3.269487000
1        1.635415000      6.285673000     -2.474066000
9        3.181280000      6.095712000     -1.205095000

6
VF, E(solv) = -178.016086, G(solv) = -177.9957227 
6      -10.123360000      8.455857000     -5.876805000
6       -9.795034000      9.486377000     -5.124835000
1      -11.105679000      8.425579000     -6.326741000
1       -9.437571000      7.638488000     -6.057061000
1      -10.412718000     10.343245000     -4.891280000
9       -8.575218000      9.576354000     -4.535267000

11
Pyridine, E(solv) = -248.4098479, G(solv) = -248.3476745
7        4.703757000      7.024340000     -4.870736000
6        4.367049000      7.955852000     -5.768500000
6        5.174163000      9.043318000     -6.083262000
6        5.881408000      7.160990000     -4.252838000
6        6.757641000      8.212079000     -4.498353000
6        6.395602000      9.173678000     -5.433866000
1        3.407719000      7.827071000     -6.259160000
1        7.051771000     10.007201000     -5.652178000
1        4.848452000      9.766721000     -6.819485000
1        6.136186000      6.394690000     -3.527903000
1        7.698733000      8.270580000     -3.966997000

1
F-, E(solv) = -100.1125682, G(solv) = -100.0936886 (includes translational entropy)
9         0		0	0

25
C17, E = -4131.00811, G = -4130.890747 
1        2.213585000     -1.035450000     -1.239227000
6        3.291179000     -1.062495000     -1.345509000
6        4.029391000      0.119755000     -1.299580000
6        5.426129000      0.061177000     -1.416699000
6        6.064792000     -1.156233000     -1.595322000
1        7.142331000     -1.172733000     -1.684971000
6        5.315794000     -2.327664000     -1.655057000
1        5.816611000     -3.277049000     -1.796196000
6        3.933544000     -2.282056000     -1.529540000
1        3.351060000     -3.193418000     -1.571779000
16       6.392370000      1.576858000     -1.371326000
8        5.788958000      2.427414000     -2.378654000
8        7.777209000      1.219878000     -1.492192000
8        6.122035000      2.126524000      0.028689000
15       3.219911000      1.710843000     -0.991098000
46       4.365013000      3.083321000      0.423418000
1        1.934728000      1.349200000     -0.558415000
1        2.950669000      2.289338000     -2.240268000
9        2.696203000      3.989166000      0.839451000
6        5.116425000      4.081996000      2.449988000
6        5.552365000      4.808988000      1.395737000
1        4.136584000      4.217195000      2.885206000
35       6.226408000      2.932193000      3.460570000
1        4.915492000      5.593326000      1.003675000
1        6.569984000      4.739455000      1.036541000

25
TS-C17-18, E = -4130.974199, G = -4130.85787 
46       0.619300000      0.101293000      0.301223000
15      -1.084220000     -1.300363000      1.120986000
1       -1.432901000     -1.145401000      2.473805000
1       -0.875116000     -2.692804000      1.082978000
6       -2.647285000     -1.144196000      0.203755000
6       -3.404222000     -2.264808000     -0.136450000
1       -3.089743000     -3.249560000      0.186718000
6       -4.566234000     -2.127441000     -0.888208000
1       -5.148793000     -3.004726000     -1.139170000
6       -4.974676000     -0.870501000     -1.314305000
1       -5.878837000     -0.762400000     -1.899912000
6       -4.222189000      0.255016000     -0.993927000
1       -4.519847000      1.241910000     -1.320714000
6       -3.065114000      0.118607000     -0.241690000
16      -2.110817000      1.577369000      0.190604000
8       -0.766533000      1.336866000     -0.500476000
8       -1.966855000      1.518505000      1.631167000
8       -2.751140000      2.716174000     -0.405010000
6        2.244168000      1.275410000     -0.404156000
1        2.062024000      2.257101000      0.025474000
1        2.231680000      1.236722000     -1.486955000
6        3.229906000      0.510473000      0.269165000
1        3.573025000      0.796884000      1.252143000
35       4.587345000     -0.398840000     -0.691011000
9        2.317419000     -0.897328000      0.898908000

25
C18, E = -4130.981111, G = -4130.864097
1        0.950034000      1.499460000      6.914641000
6        2.022194000      1.488593000      6.762084000
6        2.739929000      2.684344000      6.784284000
6        4.129664000      2.640748000      6.597742000
6        4.777158000      1.433463000      6.378186000
1        5.848582000      1.434839000      6.232249000
6        4.045368000      0.251098000      6.347619000
1        4.552129000     -0.689691000      6.173805000
6        2.670695000      0.278406000      6.540936000
1        2.098010000     -0.640119000      6.519282000
16       5.086995000      4.159959000      6.613639000
8        4.394172000      5.052519000      5.705792000
8        6.457798000      3.820429000      6.352140000
8        4.960518000      4.648634000      8.059527000
15       1.919582000      4.271489000      7.155678000
46       3.271088000      5.628942000      8.642584000
1        0.646284000      3.808475000      7.547054000
1        1.582826000      4.794530000      5.894411000
6        4.362669000      6.755641000      9.955349000
6        3.331346000      7.803775000     10.126360000
1        5.294901000      7.122447000      9.535772000
1        4.522242000      6.129344000     10.830947000
1        3.393158000      8.645891000      9.446406000
35       3.135292000      8.561109000     11.920213000
9        2.063606000      7.165285000      9.811678000

25
C12, E = -4131.042624, G = -4130.926131 
1        2.202156000     -1.011681000     -1.330780000
6        3.282295000     -1.057507000     -1.398140000
6        4.041754000      0.107644000     -1.290695000
6        5.440123000      0.023755000     -1.356155000
6        6.060608000     -1.200927000     -1.547722000
1        7.140324000     -1.236913000     -1.596812000
6        5.291650000     -2.354439000     -1.671353000
1        5.778807000     -3.309366000     -1.822795000
6        3.906834000     -2.284226000     -1.595418000
1        3.308444000     -3.181586000     -1.686533000
16       6.429229000      1.518015000     -1.219327000
8        5.884167000      2.409530000     -2.224321000
8        7.811689000      1.137805000     -1.294635000
8        6.101410000      2.019030000      0.183334000
15       3.230570000      1.700112000     -0.984663000
46       4.309594000      2.997838000      0.531439000
1        1.916598000      1.324649000     -0.674151000
1        3.071111000      2.330944000     -2.226709000
35       2.169575000      4.080545000      0.964864000
6        5.372188000      3.920789000      2.384823000
6        5.496165000      4.915552000      1.481776000
1        4.515730000      3.918969000      3.043203000
1        6.202033000      3.256263000      2.583194000
1        4.762486000      5.691071000      1.302658000
9        6.623221000      5.103673000      0.802336000

25
C13, E = -4131.000351, G = -4130.883033 
1        2.190100000     -0.779308000     -1.234475000
6        3.264978000     -0.889971000     -1.308351000
6        4.082208000      0.233171000     -1.425923000
6        5.471774000      0.070291000     -1.499933000
6        6.033112000     -1.195716000     -1.475629000
1        7.108638000     -1.292611000     -1.536263000
6        5.207950000     -2.312372000     -1.372178000
1        5.645944000     -3.302290000     -1.353937000
6        3.829892000     -2.161100000     -1.287716000
1        3.190062000     -3.030028000     -1.203134000
16       6.502644000      1.532577000     -1.649950000
8        5.932336000      2.252801000     -2.775296000
8        7.871009000      1.108051000     -1.711085000
8        6.228546000      2.273278000     -0.349367000
15       3.384776000      1.904988000     -1.404145000
46       4.502784000      3.359381000     -0.037953000
1        2.040262000      1.662196000     -1.073686000
1        3.269059000      2.320210000     -2.739325000
9        5.511000000      4.588547000      1.103032000
6        2.972136000      4.903689000     -0.064515000
6        2.854622000      4.243647000      1.135437000
1        3.627998000      5.764706000     -0.115993000
1        2.236115000      4.783449000     -0.848001000
1        3.431001000      4.530366000      2.003028000
35       1.371793000      3.133818000      1.575717000

25
TS-C13-14, E = -4130.979137, G = -4130.862585 
1        1.128229000      1.654131000      6.488728000
6        2.207555000      1.641488000      6.580227000
6        2.915026000      2.834046000      6.723957000
6        4.309495000      2.796626000      6.858211000
6        4.983435000      1.586357000      6.833245000
1        6.059987000      1.586197000      6.937608000
6        4.269103000      0.401252000      6.678931000
1        4.796562000     -0.544113000      6.660852000
6        2.886263000      0.427499000      6.552639000
1        2.331129000     -0.494376000      6.435170000
16       5.207970000      4.344234000      7.033824000
8        4.756880000      5.138957000      5.905320000
8        6.604553000      4.032327000      7.150904000
8        4.672793000      4.900271000      8.339975000
15       2.053149000      4.424778000      6.835507000
46       2.780387000      5.732822000      8.501272000
1        0.707154000      4.014956000      6.902298000
1        2.083003000      4.998256000      5.554658000
6        0.843976000      6.627297000      8.856931000
6        1.328206000      7.418669000      9.888085000
1        0.257617000      5.766960000      9.169390000
1        0.534333000      7.116242000      7.940874000
1        1.354661000      7.086728000     10.912887000
35       1.590845000      9.253526000      9.705305000
9        3.381107000      6.920966000     10.033763000

25
C14, E = -4131.005191, G = -4130.885763 
1        1.240999000      1.730487000      5.926811000
6        2.321729000      1.718923000      5.999565000
6        3.024176000      2.900198000      6.238900000
6        4.421775000      2.864169000      6.349717000
6        5.099598000      1.664675000      6.200575000
1        6.177886000      1.663704000      6.284566000
6        4.391521000      0.492663000      5.948844000
1        4.925928000     -0.441994000      5.834446000
6        3.006871000      0.518067000      5.849081000
1        2.455284000     -0.393228000      5.657052000
16       5.339202000      4.388097000      6.647164000
8        4.852783000      5.286392000      5.611313000
8        6.736421000      4.054993000      6.665548000
8        4.851504000      4.821252000      8.009349000
15       2.126471000      4.455765000      6.474259000
46       2.900865000      5.638028000      8.157088000
1        0.788649000      4.027555000      6.540443000
1        2.133564000      5.137729000      5.248533000
6        1.099754000      6.513051000      8.552104000
6        1.610761000      7.739220000      9.228190000
1        0.569766000      5.849936000      9.236845000
1        0.460188000      6.769511000      7.709332000
35       0.372955000      8.514128000     10.552922000
1        1.868070000      8.560595000      8.567200000
9        2.796361000      7.391415000      9.914691000

25
C15, E = -4131.019713, G = -4130.901482 
1        1.066071000      1.814104000      6.101093000
6        2.146031000      1.807887000      6.185313000
6        2.839923000      2.997179000      6.407759000
6        4.236486000      2.967623000      6.531226000
6        4.921349000      1.768058000      6.413904000
1        5.998852000      1.774110000      6.507297000
6        4.220871000      0.588341000      6.179804000
1        4.759861000     -0.346286000      6.088398000
6        2.836932000      0.606769000      6.066515000
1        2.290788000     -0.310461000      5.886950000
16       5.140199000      4.501499000      6.809237000
8        4.655080000      5.381658000      5.757012000
8        6.540548000      4.178440000      6.839548000
8        4.646564000      4.952612000      8.162191000
15       1.943722000      4.560840000      6.617146000
46       2.705260000      5.810624000      8.318778000
1        0.607734000      4.122165000      6.683260000
1        1.940710000      5.195643000      5.365361000
6        0.899048000      6.703887000      8.687037000
6        1.282234000      7.906323000      9.460318000
1        0.301345000      6.028053000      9.299189000
1        0.358681000      6.988704000      7.783106000
9        0.460254000      8.235106000     10.486643000
1        1.528730000      8.799938000      8.895310000
35       3.118448000      7.416381000     10.289352000

25
TS-C15-16, E = -4130.999489, G = -4130.884213 
46       1.427498000     -0.083452000      0.501983000
15      -0.122444000     -1.395249000      1.413247000
1       -0.398756000     -1.091235000      2.781534000
1        0.012823000     -2.816782000      1.482782000
6       -1.701917000     -1.197543000      0.513335000
6       -2.397077000     -2.334120000      0.044937000
1       -2.027391000     -3.344389000      0.283038000
6       -3.557346000     -2.183787000     -0.730613000
1       -4.094546000     -3.075594000     -1.087373000
6       -4.018815000     -0.897120000     -1.056060000
1       -4.920729000     -0.774302000     -1.675271000
6       -3.329165000      0.237218000     -0.599384000
1       -3.664047000      1.254177000     -0.854043000
6       -2.173637000      0.094745000      0.187022000
16      -1.475986000      1.654942000      0.874062000
8        0.053375000      1.398358000      1.085879000
8       -2.139823000      1.794801000      2.192113000
8       -1.715152000      2.686577000     -0.160608000
6        2.882297000     -1.453345000      0.060066000
1        3.489900000     -1.630156000      0.971456000
1        2.464674000     -2.405591000     -0.327594000
6        3.693422000     -0.774293000     -0.985540000
9        5.031970000     -0.923938000     -0.906498000
1        3.359405000     -0.882691000     -2.035218000
35       3.266347000      1.271881000     -0.654433000

25
C16, E = -4131.030470862375, G = -4130.91252628 
1        2.176975000     -0.791881000     -1.186190000
6        3.250724000     -0.899995000     -1.277794000
6        4.062316000      0.225164000     -1.417143000
6        5.450957000      0.065387000     -1.512618000
6        6.016616000     -1.199012000     -1.490939000
1        7.091244000     -1.293217000     -1.568903000
6        5.196666000     -2.317231000     -1.368405000
1        5.637565000     -3.305905000     -1.353592000
6        3.819659000     -2.169093000     -1.260365000
1        3.183745000     -3.039304000     -1.160626000
16       6.474368000      1.530161000     -1.674623000
8        5.870108000      2.265758000     -2.772600000
8        7.840878000      1.108937000     -1.781905000
8        6.238060000      2.252363000     -0.355743000
15       3.362273000      1.895569000     -1.389378000
46       4.534543000      3.387087000     -0.033140000
1        2.026975000      1.648497000     -1.022453000
1        3.203501000      2.299188000     -2.723645000
35       5.883581000      4.887684000      1.393040000
6        2.939740000      4.876503000     -0.062474000
6        2.761773000      4.138975000      1.080723000
1        3.514003000      5.789945000     -0.008995000
1        2.268328000      4.743091000     -0.900137000
1        3.176278000      4.381004000      2.049267000
9        1.779853000      3.222077000      1.148994000
