42
18-crown-6
O        2.873638000     -0.000269000     -0.296801000
O        1.446355000      2.481570000     -0.859149000
O        1.445886000     -2.481842000     -0.859151000
O       -1.425929000      2.485262000     -0.338061000
O       -1.426402000     -2.484992000     -0.338063000
O       -2.869262000      0.000271000     -0.849152000
C        3.422724000      1.165704000     -0.844107000
C        3.422501000     -1.166346000     -0.844103000
H        4.496510000      1.236257000     -0.607097000
H        4.496275000     -1.237100000     -0.607104000
H        3.320497000      1.166863000     -1.938791000
H        3.320270000     -1.167483000     -1.938798000
C        2.717597000      2.370416000     -0.282935000
C        2.717152000     -2.370924000     -0.282943000
H        3.319697000      3.268280000     -0.496472000
H        3.319079000     -3.268900000     -0.496477000
H        2.642033000      2.269481000      0.809215000
H        2.641605000     -2.269976000      0.809213000
C        0.700139000      3.542006000     -0.330736000
C        0.699469000     -3.542133000     -0.330737000
H        0.630001000      3.461413000      0.763406000
H        0.629347000     -3.461525000      0.763406000
H        1.177313000      4.506828000     -0.566890000
H        1.176465000     -4.507049000     -0.566887000
C       -0.686005000      3.524462000     -0.915333000
C       -0.686667000     -3.524335000     -0.915332000
H       -0.616608000      3.393966000     -2.004806000
H       -0.617249000     -3.393851000     -2.004805000
H       -1.168393000      4.496385000     -0.723277000
H       -1.169240000     -4.496166000     -0.723272000
C       -2.712198000      2.367865000     -0.878752000
C       -2.712645000     -2.367355000     -0.878752000
H       -3.307876000      3.268334000     -0.658884000
H       -3.308492000     -3.267713000     -0.658888000
H       -2.666751000      2.254266000     -1.971396000
H       -2.667176000     -2.253764000     -1.971401000
C       -3.400348000      1.167635000     -0.287473000
C       -3.400573000     -1.166999000     -0.287480000
H       -4.481356000      1.237859000     -0.489126000
H       -4.481591000     -1.237015000     -0.489134000
H       -3.261843000      1.173242000      0.803136000
H       -3.262070000     -1.172631000      0.803134000

43
Cs(+)(18-crown-6)
Cs       0.003560000     -0.000001000      0.766004000
O        2.895788000     -0.000271000     -0.249127000
O        1.386888000      2.379474000     -0.645502000
O        1.386438000     -2.379730000     -0.645495000
O       -1.437194000      2.499584000     -0.288083000
O       -1.437669000     -2.499313000     -0.288081000
O       -2.752231000      0.000258000     -0.638138000
C        3.429419000      1.172311000     -0.828439000
C        3.429197000     -1.172953000     -0.828443000
H        4.505557000      1.244131000     -0.623595000
H        4.505320000     -1.244976000     -0.623602000
H        3.290374000      1.148891000     -1.916657000
H        3.290153000     -1.149505000     -1.916660000
C        2.745521000      2.386972000     -0.263810000
C        2.745073000     -2.387489000     -0.263813000
H        3.248101000      3.280636000     -0.655407000
H        3.247479000     -3.281244000     -0.655421000
H        2.840549000      2.406051000      0.831298000
H        2.840108000     -2.406594000      0.831293000
C        0.702309000      3.567402000     -0.310851000
C        0.701638000     -3.567530000     -0.310840000
H        0.651635000      3.692449000      0.780133000
H        0.650936000     -3.692567000      0.780138000
H        1.227840000      4.439175000     -0.721039000
H        1.227004000     -4.439402000     -0.721031000
C       -0.682431000      3.527301000     -0.896094000
C       -0.683098000     -3.527172000     -0.896095000
H       -0.617073000      3.354377000     -1.977763000
H       -0.617703000     -3.354261000     -1.977757000
H       -1.163257000      4.500970000     -0.734766000
H       -1.164102000     -4.500750000     -0.734762000
C       -2.721754000      2.367900000     -0.860945000
C       -2.722200000     -2.367390000     -0.860956000
H       -3.318739000      3.269483000     -0.671434000
H       -3.319358000     -3.268858000     -0.671445000
H       -2.636451000      2.237164000     -1.947041000
H       -2.636868000     -2.236667000     -1.947045000
C       -3.431604000      1.180976000     -0.269849000
C       -3.431829000     -1.180330000     -0.269853000
H       -4.460446000      1.165275000     -0.651545000
H       -4.460667000     -1.164434000     -0.651561000
H       -3.484890000      1.273311000      0.824431000
H       -3.485141000     -1.272660000      0.824420000

30
C20H10
C       -3.166530000      0.279846000      0.689690000
C       -1.634403000      0.282735000     -2.797022000
C        2.156174000      0.281630000     -2.418599000
C        2.967130000      0.280848000      1.302742000
C       -0.322283000      0.283819000      3.222907000
H       -4.049546000      0.643990000      1.203911000
H       -2.396403000      0.649060000     -3.476699000
H        2.567861000      0.646918000     -3.353296000
H        3.983626000      0.645496000      1.405058000
H       -0.105592000      0.650829000      4.220401000
C       -1.998329000     -0.071211000     -1.451575000
C        0.763238000     -0.069713000     -2.348320000
C        2.469917000     -0.071369000     -0.000004000
C        0.763244000     -0.069718000      2.348343000
C       -1.998316000     -0.071211000      1.451554000
C       -0.969541000     -0.596515000     -0.704285000
C        0.370346000     -0.596246000     -1.139665000
C        1.198540000     -0.596709000      0.000006000
C        0.370340000     -0.596249000      1.139645000
C       -0.969549000     -0.596501000      0.704302000
C       -3.166524000      0.279845000     -0.689696000
C       -0.322296000      0.283818000     -3.222908000
C        2.967125000      0.280866000     -1.302731000
C        2.156188000      0.281594000      2.418596000
C       -1.634403000      0.282754000      2.797021000
H       -4.049535000      0.644003000     -1.203926000
H       -0.105600000      0.650831000     -4.220400000
H        3.983621000      0.645519000     -1.405051000
H        2.567891000      0.646857000      3.353315000
H       -2.396392000      0.649096000      3.476687000

30
C20H10-anion
C       -3.194570000     -0.698670000      0.249924000
C       -1.666803000      2.790526000      0.287193000
C        2.168019000      2.435048000      0.260645000
C        2.996642000     -1.292870000      0.265313000
C       -0.302994000     -3.234515000      0.284392000
H       -4.096919000     -1.208590000      0.578850000
H       -2.423408000      3.470469000      0.669998000
H        2.587871000      3.373932000      0.610923000
H        4.019471000     -1.407998000      0.616830000
H       -0.086973000     -4.228023000      0.666743000
C       -2.023753000      1.468230000     -0.062160000
C        0.754682000      2.362924000     -0.049205000
C        2.511123000      0.009086000     -0.071719000
C        0.770700000     -2.358847000     -0.049755000
C       -2.012046000     -1.481296000     -0.060859000
C       -0.977453000      0.693387000     -0.557558000
C        0.368690000      1.130808000     -0.546065000
C        1.202594000      0.003604000     -0.563522000
C        0.377448000     -1.128487000     -0.546631000
C       -0.972247000     -0.699417000     -0.556547000
C       -3.199192000      0.677838000      0.250308000
C       -0.327051000      3.232743000      0.282778000
C        2.987230000      1.311596000      0.267357000
C        2.186230000     -2.420288000      0.258838000
C       -1.647024000     -2.801343000      0.288157000
H       -4.105211000      1.181228000      0.579502000
H       -0.117925000      4.228394000      0.663336000
H        4.008221000      1.433021000      0.622015000
H        2.613759000     -3.356924000      0.606073000
H       -2.398930000     -3.485556000      0.672449000

33
C20H9(CH3)
C       -3.162173000     -0.697520000      0.278588000
C       -1.639152000      2.792608000      0.286091000
C        2.165636000      2.443400000      0.297812000
C        2.971448000     -1.293956000      0.282632000
C       -0.312253000     -3.225932000      0.276410000
H       -4.044253000     -1.214970000      0.640683000
H       -2.402748000      3.473281000      0.647341000
H        3.987690000     -1.394719000      0.648536000
H       -0.094443000     -4.224407000      0.640376000
C       -1.998807000      1.447234000     -0.066279000
C        0.764125000      2.350229000     -0.056714000
C        2.469863000      0.008180000     -0.066111000
C        0.771971000     -2.348107000     -0.074090000
C       -1.991467000     -1.456032000     -0.072722000
C       -0.965639000      0.703913000     -0.588424000
C        0.373682000      1.141895000     -0.584414000
C        1.201596000      0.002455000     -0.594563000
C        0.376518000     -1.138307000     -0.596430000
C       -0.963923000     -0.705019000     -0.594514000
C       -3.166158000      0.681649000      0.280456000
C       -0.326958000      3.221184000      0.289902000
C        2.962172000      1.312420000      0.285485000
C        2.164516000     -2.413492000      0.278810000
C       -1.625138000     -2.802349000      0.276665000
H       -4.051211000      1.193464000      0.642940000
H       -0.122152000      4.222585000      0.651341000
H        3.981114000      1.411415000      0.646904000
H        2.579768000     -3.347898000      0.641378000
H       -2.385820000     -3.484388000      0.641139000
C        2.717315000      3.747639000      0.785723000
H        2.182278000      4.094010000      1.674547000
H        3.772675000      3.661221000      1.042926000
H        2.615661000      4.529494000      0.028219000

33
C20H9(CH3)-anion
C       -3.189582000     -0.712173000      0.247255000
C       -1.658730000      2.788415000      0.307169000
C        2.186634000      2.451879000      0.289842000
C        2.988080000     -1.281528000      0.294390000
C       -0.320617000     -3.242752000      0.255278000
H       -4.090050000     -1.223045000      0.580722000
H       -2.417115000      3.463930000      0.692787000
H        4.000750000     -1.389994000      0.674862000
H       -0.108780000     -4.246246000      0.613417000
C       -2.010609000      1.458987000     -0.042052000
C        0.760225000      2.371589000     -0.025442000
C        2.502412000      0.003097000     -0.048995000
C        0.775299000     -2.355780000     -0.053427000
C       -2.023228000     -1.483516000     -0.080598000
C       -0.967117000      0.693631000     -0.538552000
C        0.380255000      1.136579000     -0.533747000
C        1.202510000      0.011922000     -0.550804000
C        0.371199000     -1.128443000     -0.544649000
C       -0.969721000     -0.703494000     -0.563088000
C       -3.195520000      0.671046000      0.251094000
C       -0.312346000      3.227672000      0.319629000
C        2.984230000      1.324888000      0.278792000
C        2.169225000     -2.423681000      0.277183000
C       -1.649217000     -2.812971000      0.258724000
H       -4.097475000      1.175568000      0.587275000
H       -0.112226000      4.222000000      0.707196000
H        4.013262000      1.442374000      0.614006000
H        2.587640000     -3.355739000      0.646218000
H       -2.404996000     -3.507999000      0.617021000
C        2.748160000      3.764453000      0.743591000
H        2.224954000      4.128348000      1.635329000
H        3.810328000      3.684113000      0.983090000
H        2.627899000      4.538051000     -0.022873000

36
C20H8(CH3)2
C       -3.164295000     -0.706469000      0.259663000
C       -1.643963000      2.786384000      0.318003000
C        2.162777000      2.445714000      0.327354000
C        2.995346000     -1.299303000      0.292860000
C       -0.306869000     -3.229059000      0.242103000
H       -4.049025000     -1.228982000      0.607808000
H       -2.409686000      3.461849000      0.684452000
H       -0.088791000     -4.232267000      0.592934000
C       -2.000708000      1.444048000     -0.049629000
C        0.761523000      2.352851000     -0.022999000
C        2.471116000      0.008559000     -0.044804000
C        0.776831000     -2.343250000     -0.089617000
C       -1.990628000     -1.459925000     -0.093825000
C       -0.963700000      0.708015000     -0.573674000
C        0.375424000      1.146459000     -0.557723000
C        1.204656000      0.007749000     -0.575451000
C        0.378929000     -1.131634000     -0.601083000
C       -0.961036000     -0.700456000     -0.598645000
C       -3.170039000      0.672643000      0.279033000
C       -0.332821000      3.218357000      0.328180000
C        2.959721000      1.313693000      0.310791000
C        2.168491000     -2.408790000      0.264303000
C       -1.621740000     -2.809719000      0.238799000
H       -4.059541000      1.178365000      0.639231000
H       -0.131650000      4.217365000      0.698294000
H        3.979545000      1.420954000      0.665354000
H        2.580061000     -3.350908000      0.613385000
H       -2.382327000     -3.500826000      0.586166000
C        2.721303000      3.751409000      0.803343000
H        2.176547000      4.121759000      1.676283000
H        3.771309000      3.657032000      1.079209000
H        2.642781000      4.519771000      0.029254000
C        4.407247000     -1.426786000      0.776307000
H        4.578708000     -0.810287000      1.663346000
H        4.646959000     -2.458362000      1.033570000
H        5.117814000     -1.093627000      0.014673000

36
C20H8(CH3)2-anion
C       -3.193888000     -0.700258000      0.224264000
C       -1.670558000      2.787510000      0.309760000
C        2.169558000      2.450654000      0.319188000
C        3.016020000     -1.300071000      0.282343000
C       -0.295976000     -3.233462000      0.261358000
H       -4.097350000     -1.214998000      0.541938000
H       -2.431661000      3.465020000      0.688325000
H       -0.081837000     -4.229178000      0.639488000
C       -2.024782000      1.469296000     -0.056068000
C        0.757655000      2.360526000     -0.004926000
C        2.509540000      0.013334000     -0.039690000
C        0.775084000     -2.356406000     -0.062780000
C       -2.005732000     -1.478295000     -0.083007000
C       -0.971487000      0.701537000     -0.551104000
C        0.374083000      1.135489000     -0.516073000
C        1.207838000      0.005544000     -0.542419000
C        0.384367000     -1.122820000     -0.552633000
C       -0.965591000     -0.691873000     -0.563155000
C       -3.199424000      0.676770000      0.240105000
C       -0.332724000      3.231124000      0.319453000
C        2.979322000      1.309675000      0.312263000
C        2.190466000     -2.414487000      0.251859000
C       -1.641807000     -2.803052000      0.256468000
H       -4.107877000      1.176443000      0.568274000
H       -0.134363000      4.228206000      0.699382000
H        3.998102000      1.432827000      0.673297000
H        2.618272000     -3.359234000      0.580161000
H       -2.395852000     -3.490676000      0.630066000
C        2.719349000      3.755349000      0.806881000
H        2.184008000      4.108243000      1.697664000
H        3.777083000      3.669335000      1.065214000
H        2.620914000      4.547667000      0.054988000
C        4.435303000     -1.447890000      0.748369000
H        4.624633000     -0.837758000      1.637606000
H        4.665268000     -2.485425000      0.997569000
H        5.144316000     -1.116340000     -0.017177000

39
C20H7(CH3)3
C       -3.189446000     -0.696915000      0.311988000
C       -1.640131000      2.801643000      0.315933000
C        2.152135000      2.427134000      0.303811000
C        2.990382000     -1.303508000      0.284916000
C       -0.318772000     -3.244013000      0.283750000
C       -2.002977000      1.454791000     -0.036998000
C        0.758509000      2.357955000     -0.040117000
C        2.467510000      0.004646000     -0.048766000
C        0.759611000     -2.341674000     -0.058569000
C       -2.001206000     -1.445046000     -0.045880000
C       -0.973799000      0.714254000     -0.565782000
C        0.365875000      1.147264000     -0.561054000
C        1.192083000      0.005881000     -0.561409000
C        0.360189000     -1.131101000     -0.568754000
C       -0.977569000     -0.692827000     -0.567626000
C       -3.168561000      0.686909000      0.308064000
C       -0.328883000      3.231256000      0.312603000
C        2.963755000      1.310353000      0.298098000
C        2.158022000     -2.409622000      0.271695000
C       -1.628885000     -2.794336000      0.283044000
H       -4.052849000      1.202969000      0.669344000
H       -0.114609000      4.231323000      0.674266000
H        3.982606000      1.422417000      0.651307000
H        2.579557000     -3.350619000      0.609559000
H       -2.389212000     -3.486117000      0.630607000
C        4.410710000     -1.437583000      0.741643000
H        4.601500000     -0.825999000      1.628149000
H        4.651585000     -2.471147000      0.989342000
H        5.108044000     -1.103165000     -0.031385000
C       -0.002642000     -4.636058000      0.737568000
H       -0.908492000     -5.185937000      0.992201000
H        0.524759000     -5.194645000     -0.040570000
H        0.645070000     -4.629190000      1.618843000
C       -4.407158000     -1.427205000      0.789024000
H       -4.792206000     -2.100560000      0.018267000
H       -4.182204000     -2.041432000      1.665564000
H       -5.203323000     -0.734655000      1.061011000
H        2.568132000      3.362307000      0.663700000
H       -2.401402000      3.482327000      0.682329000

39
C20H7(CH3)3-anion
C       -3.206398000     -0.689581000      0.281922000
C       -1.666097000      2.810915000      0.312180000
C        2.150216000      2.439156000      0.325173000
C        3.008326000     -1.314655000      0.261797000
C       -0.297607000     -3.242424000      0.285392000
C       -2.035648000      1.480988000     -0.042213000
C        0.761096000      2.368613000     -0.006573000
C        2.495847000      0.016201000     -0.035824000
C        0.761610000     -2.362278000     -0.057476000
C       -2.005043000     -1.451537000     -0.042031000
C       -0.977660000      0.721591000     -0.543633000
C        0.359039000      1.146974000     -0.514941000
C        1.194140000      0.004195000     -0.532136000
C        0.372097000     -1.119792000     -0.542327000
C       -0.972745000     -0.677535000     -0.535923000
C       -3.190124000      0.699413000      0.286728000
C       -0.342660000      3.246991000      0.310948000
C        2.977356000      1.297372000      0.322521000
C        2.181766000     -2.420411000      0.241132000
C       -1.640565000     -2.790658000      0.277832000
H       -4.088391000      1.203377000      0.639420000
H       -0.136752000      4.249420000      0.675967000
H        3.989496000      1.411598000      0.700067000
H        2.621602000     -3.367219000      0.545554000
H       -2.394479000     -3.481901000      0.644278000
C        4.438644000     -1.461841000      0.686587000
H        4.647938000     -0.861860000      1.578810000
H        4.683269000     -2.501433000      0.912620000
H        5.122846000     -1.110061000     -0.092755000
C        0.001728000     -4.626287000      0.786429000
H       -0.914470000     -5.143780000      1.078490000
H        0.502108000     -5.240620000      0.029208000
H        0.662382000     -4.606964000      1.660762000
C       -4.421718000     -1.428885000      0.750554000
H       -4.793659000     -2.123489000     -0.011632000
H       -4.198333000     -2.035259000      1.637066000
H       -5.232238000     -0.743649000      1.007260000
H        2.563849000      3.366087000      0.711814000
H       -2.425061000      3.499303000      0.676666000

42
C20H6(CH3)4
C       -3.186915000     -0.698236000      0.317998000
C       -1.651191000      2.818572000      0.335116000
C        2.152477000      2.424078000      0.305653000
C        2.991354000     -1.305344000      0.281439000
C       -0.318182000     -3.244820000      0.282654000
C       -1.998894000      1.457724000     -0.021570000
C        0.758023000      2.354055000     -0.034531000
C        2.469690000      0.002773000     -0.053957000
C        0.759953000     -2.341968000     -0.060469000
C       -2.000368000     -1.445144000     -0.040850000
C       -0.972545000      0.717132000     -0.554359000
C        0.368124000      1.146376000     -0.560483000
C        1.193145000      0.005177000     -0.564024000
C        0.359867000     -1.130840000     -0.568626000
C       -0.977599000     -0.690287000     -0.560645000
C       -3.164160000      0.686667000      0.318735000
C       -0.328971000      3.225904000      0.319949000
C        2.965537000      1.307887000      0.294007000
C        2.158648000     -2.411207000      0.268834000
C       -1.628055000     -2.795548000      0.284159000
H       -4.053072000      1.195525000      0.676606000
H       -0.106954000      4.225881000      0.679918000
H        3.985598000      1.419775000      0.644088000
H        2.578862000     -3.352343000      0.608126000
H       -2.388407000     -3.487893000      0.630590000
C        4.410583000     -1.438186000      0.741876000
H        4.597418000     -0.827162000      1.629589000
H        4.652446000     -2.471604000      0.989535000
H        5.109357000     -1.101310000     -0.028748000
C       -0.001300000     -4.637258000      0.734830000
H       -0.907056000     -5.188552000      0.986714000
H        0.528888000     -5.194303000     -0.042546000
H        0.644334000     -4.630469000      1.617703000
C       -4.406971000     -1.428496000      0.789293000
H       -4.789134000     -2.101082000      0.016441000
H       -4.186384000     -2.044255000      1.665954000
H       -5.204421000     -0.736102000      1.058328000
C       -2.718151000      3.750114000      0.822483000
H       -3.483082000      3.910872000      0.057719000
H       -3.227173000      3.343294000      1.700920000
H       -2.303485000      4.720552000      1.094559000
H        2.568479000      3.358010000      0.668758000

42
C20H6(CH3)4-anion
C       -3.186320000     -0.706173000      0.307814000
C       -1.660664000      2.839622000      0.319135000
C        2.141129000      2.442793000      0.336549000
C        3.001026000     -1.319094000      0.265843000
C       -0.304301000     -3.257622000      0.265698000
C       -2.026499000      1.470395000     -0.016478000
C        0.772004000      2.375890000     -0.009657000
C        2.481080000      0.012247000     -0.029561000
C        0.772013000     -2.376329000     -0.067891000
C       -2.004147000     -1.446422000     -0.036373000
C       -0.965891000      0.728227000     -0.526353000
C        0.360175000      1.153313000     -0.523805000
C        1.188799000      0.002870000     -0.523762000
C        0.368384000     -1.129448000     -0.548639000
C       -0.962627000     -0.684600000     -0.525767000
C       -3.168429000      0.704711000      0.322665000
C       -0.342307000      3.249235000      0.310305000
C        2.975589000      1.300377000      0.318300000
C        2.168664000     -2.430460000      0.254054000
C       -1.629359000     -2.811077000      0.255063000
H       -4.057726000      1.200635000      0.703979000
H       -0.135166000      4.262396000      0.649437000
H        3.988266000      1.410664000      0.693042000
H        2.605224000     -3.371761000      0.581098000
H       -2.389396000     -3.512783000      0.587345000
C        4.423767000     -1.450441000      0.713868000
H        4.614828000     -0.846783000      1.609584000
H        4.675959000     -2.487224000      0.946099000
H        5.122410000     -1.094057000     -0.052006000
C       -0.010440000     -4.655295000      0.731017000
H       -0.928066000     -5.183150000      0.997382000
H        0.502699000     -5.238859000     -0.040257000
H        0.640908000     -4.653426000      1.611116000
C       -4.394483000     -1.439616000      0.806342000
H       -4.805522000     -2.120881000      0.051446000
H       -4.158871000     -2.056496000      1.683005000
H       -5.188114000     -0.746383000      1.093663000
C       -2.730325000      3.784444000      0.779332000
H       -3.493756000      3.929401000      0.007712000
H       -3.248493000      3.391958000      1.661021000
H       -2.316062000      4.760797000      1.037400000
H        2.554355000      3.366364000      0.733000000

45
C20H5(CH3)5
C       -3.187634000     -0.698742000      0.316584000
C       -1.651902000      2.816468000      0.339390000
C        2.166068000      2.441904000      0.321117000
C        2.989373000     -1.305984000      0.283857000
C       -0.319895000     -3.246556000      0.278314000
C       -1.998838000      1.457302000     -0.017117000
C        0.762234000      2.352637000     -0.020541000
C        2.466805000      0.002845000     -0.047129000
C        0.759024000     -2.344205000     -0.063159000
C       -2.000740000     -1.445312000     -0.042373000
C       -0.969585000      0.718014000     -0.545698000
C        0.371659000      1.146337000     -0.547148000
C        1.193395000      0.003217000     -0.560508000
C        0.359909000     -1.131455000     -0.568037000
C       -0.976896000     -0.689542000     -0.558227000
C       -3.165444000      0.685829000      0.318388000
C       -0.328366000      3.223528000      0.327477000
C        2.961484000      1.308366000      0.299768000
C        2.157205000     -2.412814000      0.266972000
C       -1.629728000     -2.797146000      0.279235000
H       -4.055313000      1.194232000      0.674791000
H       -0.116024000      4.227115000      0.681355000
H        3.984652000      1.415133000      0.645072000
H        2.578533000     -3.354504000      0.603372000
H       -2.390927000     -3.489967000      0.622829000
C        2.729128000      3.746491000      0.795133000
H        2.194550000      4.112137000      1.676506000
H        3.783065000      3.653484000      1.056635000
H        2.638079000      4.518028000      0.025532000
C        4.407849000     -1.441227000      0.745990000
H        4.592510000     -0.835194000      1.637538000
H        4.648941000     -2.476087000      0.988656000
H        5.109238000     -1.100742000     -0.020653000
C       -0.002602000     -4.638422000      0.731764000
H       -0.908285000     -5.191692000      0.979370000
H        0.533355000     -5.194273000     -0.042372000
H        0.638657000     -4.629216000      1.617823000
C       -4.406509000     -1.429872000      0.789518000
H       -4.787758000     -2.106376000      0.019570000
H       -4.183556000     -2.041542000      1.668465000
H       -5.205186000     -0.738280000      1.056981000
C       -2.719840000      3.748676000      0.823219000
H       -3.484893000      3.906921000      0.058018000
H       -3.228715000      3.343313000      1.702406000
H       -2.306338000      4.720070000      1.093437000

45
C20H5(CH3)5-anion
C       -3.186555000     -0.723943000      0.320463000
C       -1.653428000      2.827135000      0.324431000
C        2.169908000      2.463255000      0.301429000
C        2.995157000     -1.291109000      0.289585000
C       -0.328394000     -3.268218000      0.250485000
C       -2.007516000      1.455416000     -0.002124000
C        0.770939000      2.389783000     -0.025980000
C        2.476917000      0.001257000     -0.035757000
C        0.775402000     -2.363482000     -0.056444000
C       -2.027206000     -1.460542000     -0.040797000
C       -0.960488000      0.713200000     -0.509090000
C        0.372979000      1.150355000     -0.528931000
C        1.185199000      0.012146000     -0.526132000
C        0.351643000     -1.133231000     -0.540559000
C       -0.971445000     -0.699909000     -0.534404000
C       -3.171685000      0.689512000      0.317992000
C       -0.320515000      3.241397000      0.319648000
C        2.974346000      1.328108000      0.273853000
C        2.149184000     -2.427161000      0.277729000
C       -1.636488000     -2.824558000      0.251574000
H       -4.060730000      1.191507000      0.688997000
H       -0.122120000      4.249570000      0.677000000
H        4.004273000      1.446949000      0.599606000
H        2.574946000     -3.358799000      0.641646000
H       -2.394286000     -3.538019000      0.567579000
C        2.755553000      3.765037000      0.767579000
H        2.231534000      4.141051000      1.652267000
H        3.810733000      3.654815000      1.024613000
H        2.672362000      4.540393000     -0.000921000
C        4.401816000     -1.424419000      0.792380000
H        4.578332000     -0.798687000      1.676440000
H        4.624327000     -2.456949000      1.070367000
H        5.141753000     -1.117464000      0.043303000
C       -0.015407000     -4.671942000      0.671615000
H       -0.923162000     -5.230810000      0.907173000
H        0.525997000     -5.212679000     -0.112209000
H        0.629214000     -4.682226000      1.557641000
C       -4.409416000     -1.436145000      0.824560000
H       -4.842928000     -2.096560000      0.065338000
H       -4.182538000     -2.062910000      1.694236000
H       -5.181428000     -0.724356000      1.124057000
C       -2.724650000      3.754443000      0.809393000
H       -3.504641000      3.907926000      0.054119000
H       -3.230526000      3.351271000      1.695828000
H       -2.316218000      4.732488000      1.072542000

48
C20H4(CH3)6
C       -3.193150000     -0.709827000      0.345233000
C       -1.669945000      2.825328000      0.414221000
C        2.179572000      2.450894000      0.386383000
C        2.992908000     -1.309749000      0.276110000
C       -0.317544000     -3.254204000      0.237206000
C       -2.005786000      1.461704000      0.074626000
C        0.756495000      2.387591000      0.070184000
C        2.464186000      0.007481000     -0.008888000
C        0.759534000     -2.339302000     -0.074624000
C       -2.003244000     -1.446455000     -0.023975000
C       -0.973169000      0.734632000     -0.457732000
C        0.363614000      1.172848000     -0.444903000
C        1.182681000      0.027011000     -0.493000000
C        0.355271000     -1.109130000     -0.530286000
C       -0.979216000     -0.670872000     -0.505994000
C       -3.172147000      0.673897000      0.383133000
C       -0.349134000      3.281143000      0.388473000
C        2.961289000      1.305321000      0.343543000
C        2.161728000     -2.416574000      0.237625000
C       -1.628945000     -2.806968000      0.252697000
H       -4.071625000      1.163381000      0.740588000
H        3.991343000      1.406145000      0.668603000
H        2.589225000     -3.368052000      0.536733000
H       -2.388670000     -3.513257000      0.571458000
C        2.851814000      3.712440000      0.848110000
H        2.361924000      4.145114000      1.721915000
H        3.889914000      3.511990000      1.112923000
H        2.854485000      4.477927000      0.067610000
C        4.419825000     -1.456325000      0.707191000
H        4.626902000     -0.861688000      1.601504000
H        4.661669000     -2.494977000      0.932131000
H        5.105641000     -1.109378000     -0.070794000
C        0.000109000     -4.660913000      0.642630000
H       -0.905105000     -5.219407000      0.880592000
H        0.526847000     -5.193735000     -0.153881000
H        0.649138000     -4.682315000      1.522835000
C       -4.419945000     -1.453007000      0.777118000
H       -4.797215000     -2.093704000     -0.024849000
H       -4.208993000     -2.103398000      1.630825000
H       -5.217650000     -0.768598000      1.065554000
C       -2.769123000      3.748386000      0.859390000
H       -3.706158000      3.210811000      0.990847000
H       -2.536980000      4.243195000      1.804770000
H       -2.953012000      4.536226000      0.122251000
C       -0.095902000      4.718777000      0.750674000
H       -0.927310000      5.353179000      0.445645000
H        0.029138000      4.857272000      1.830360000
H        0.797674000      5.103250000      0.267159000

48
C20H4(CH3)6-anion
C       -3.190817000     -0.713335000      0.359061000
C       -1.681767000      2.847146000      0.394325000
C        2.157696000      2.457153000      0.427098000
C        3.006061000     -1.327253000      0.234756000
C       -0.298442000     -3.266320000      0.222051000
C       -2.034373000      1.475400000      0.085372000
C        0.767183000      2.397627000      0.097840000
C        2.478140000      0.014160000     -0.002649000
C        0.769409000     -2.374010000     -0.093516000
C       -2.005168000     -1.449477000     -0.002567000
C       -0.972096000      0.741621000     -0.427885000
C        0.352399000      1.172347000     -0.409365000
C        1.177472000      0.019869000     -0.466167000
C        0.361602000     -1.109990000     -0.519120000
C       -0.969540000     -0.667198000     -0.467670000
C       -3.175082000      0.692794000      0.403954000
C       -0.364209000      3.299914000      0.369867000
C        2.968916000      1.290093000      0.364754000
C        2.176995000     -2.437109000      0.196624000
C       -1.628492000     -2.819481000      0.241978000
H       -4.073572000      1.170737000      0.786374000
H        3.989684000      1.390497000      0.722645000
H        2.623777000     -3.389864000      0.472832000
H       -2.382808000     -3.532858000      0.562554000
C        2.825777000      3.696670000      0.961552000
H        2.281533000      4.138311000      1.800204000
H        3.830193000      3.455303000      1.316288000
H        2.934202000      4.482682000      0.204997000
C        4.439619000     -1.473423000      0.642183000
H        4.651287000     -0.905207000      1.556007000
H        4.698784000     -2.517939000      0.826861000
H        5.117826000     -1.084994000     -0.126179000
C        0.002180000     -4.679849000      0.632764000
H       -0.910560000     -5.215392000      0.900916000
H        0.496209000     -5.238854000     -0.168981000
H        0.673048000     -4.711328000      1.497651000
C       -4.403918000     -1.457624000      0.828067000
H       -4.807283000     -2.119920000      0.052428000
H       -4.177117000     -2.096165000      1.691466000
H       -5.199989000     -0.770640000      1.123882000
C       -2.786721000      3.787926000      0.795012000
H       -3.730999000      3.253008000      0.891098000
H       -2.586988000      4.285939000      1.748393000
H       -2.938821000      4.578081000      0.050998000
C       -0.106533000      4.752397000      0.675048000
H       -0.935850000      5.383922000      0.351979000
H        0.035062000      4.941904000      1.746724000
H        0.789047000      5.106833000      0.167415000

51
C20H3(CH3)7
C       -3.201503000     -0.717138000      0.382030000
C       -1.681804000      2.863480000      0.379524000
C        2.185095000      2.441588000      0.462469000
C        2.994926000     -1.319542000      0.279178000
C       -0.320917000     -3.259398000      0.225743000
C       -2.032686000      1.471900000      0.127255000
C        0.759411000      2.390869000      0.146561000
C        2.462372000      0.003408000      0.031629000
C        0.757726000     -2.340725000     -0.068887000
C       -2.009126000     -1.441937000      0.009332000
C       -0.985440000      0.741618000     -0.375890000
C        0.355932000      1.178312000     -0.363535000
C        1.174061000      0.034400000     -0.431789000
C        0.348966000     -1.099479000     -0.485140000
C       -0.982671000     -0.660074000     -0.447224000
C       -3.213796000      0.679648000      0.455936000
C       -0.350843000      3.297143000      0.407848000
C        2.963182000      1.293917000      0.398370000
C        2.163488000     -2.425704000      0.224603000
C       -1.630889000     -2.810402000      0.253996000
H        3.996136000      1.388531000      0.715858000
H        2.595854000     -3.383901000      0.493982000
H       -2.384040000     -3.527969000      0.561655000
C        2.880829000      3.682218000      0.949429000
H        2.443570000      4.063430000      1.875190000
H        3.930862000      3.468190000      1.148281000
H        2.845855000      4.488077000      0.212180000
C        4.427922000     -1.475253000      0.686263000
H        4.647762000     -0.902476000      1.591800000
H        4.673306000     -2.518971000      0.882102000
H        5.102499000     -1.109163000     -0.092768000
C       -0.006329000     -4.676748000      0.594730000
H       -0.910667000     -5.233040000      0.841210000
H        0.497940000     -5.196735000     -0.224620000
H        0.662264000     -4.722013000      1.459176000
C       -4.414027000     -1.521204000      0.769226000
H       -4.284044000     -2.567962000      0.498917000
H       -4.611545000     -1.485101000      1.844976000
H       -5.314180000     -1.168826000      0.262385000
C       -2.754570000      3.895978000      0.598275000
H       -3.706297000      3.578564000      0.184840000
H       -2.910182000      4.121754000      1.659333000
H       -2.494210000      4.838345000      0.115950000
C       -0.109477000      4.750362000      0.715767000
H       -0.595628000      5.057254000      1.645274000
H        0.942494000      4.986698000      0.799117000
H       -0.515580000      5.389118000     -0.074904000
C       -4.449820000      1.346547000      0.994321000
H       -5.016567000      1.853710000      0.206861000
H       -5.122439000      0.633403000      1.463083000
H       -4.200260000      2.095614000      1.745306000

51
C20H3(CH3)7-anion
C       -3.188300000     -0.734905000      0.399183000
C       -1.679002000      2.883788000      0.356890000
C        2.170747000      2.455810000      0.495644000
C        2.993589000     -1.321623000      0.280680000
C       -0.325603000     -3.282292000      0.154662000
C       -2.039577000      1.470667000      0.154929000
C        0.772972000      2.418969000      0.168194000
C        2.465670000      0.002042000      0.056649000
C        0.771975000     -2.368912000     -0.099657000
C       -2.025900000     -1.447614000     -0.000040000
C       -0.972455000      0.745267000     -0.343483000
C        0.354277000      1.184358000     -0.336672000
C        1.167350000      0.037703000     -0.398709000
C        0.346611000     -1.101327000     -0.484601000
C       -0.972607000     -0.664482000     -0.432812000
C       -3.191184000      0.694702000      0.499974000
C       -0.351551000      3.318204000      0.397795000
C        2.966463000      1.297062000      0.420352000
C        2.153102000     -2.447984000      0.212522000
C       -1.635591000     -2.837527000      0.185019000
H        3.996608000      1.394379000      0.750243000
H        2.589473000     -3.403038000      0.495682000
H       -2.388994000     -3.573320000      0.454624000
C        2.870755000      3.684566000      1.017400000
H        2.409563000      4.068926000      1.932157000
H        3.910555000      3.449644000      1.252280000
H        2.879296000      4.502304000      0.289758000
C        4.413058000     -1.475963000      0.734485000
H        4.604476000     -0.912549000      1.656901000
H        4.655716000     -2.523028000      0.929365000
H        5.127426000     -1.101089000     -0.008648000
C       -0.021475000     -4.715532000      0.476959000
H       -0.930636000     -5.276673000      0.700815000
H        0.490985000     -5.211562000     -0.354017000
H        0.644027000     -4.789644000      1.343433000
C       -4.398655000     -1.517137000      0.832328000
H       -4.311469000     -2.559929000      0.524367000
H       -4.545569000     -1.516330000      1.920861000
H       -5.321805000     -1.128541000      0.391363000
C       -2.766606000      3.922556000      0.464361000
H       -3.700540000      3.552608000      0.046329000
H       -2.972427000      4.235216000      1.496642000
H       -2.504232000      4.830314000     -0.084945000
C       -0.121534000      4.787949000      0.643396000
H       -0.675022000      5.153679000      1.513569000
H        0.926023000      5.018083000      0.796027000
H       -0.457529000      5.387074000     -0.211674000
C       -4.399353000      1.340798000      1.128501000
H       -5.137168000      1.691781000      0.393591000
H       -4.924542000      0.650437000      1.789346000
H       -4.118474000      2.202428000      1.733183000

54
C20H2(CH3)8
C       -3.235261000     -0.716066000      0.409135000
C       -1.679960000      2.862409000      0.427454000
C        2.192572000      2.446490000      0.432535000
C        3.000804000     -1.321475000      0.283439000
C       -0.314521000     -3.280114000      0.291078000
C       -2.033142000      1.465478000      0.211188000
C        0.756740000      2.386547000      0.166970000
C        2.462064000     -0.000065000      0.042186000
C        0.753334000     -2.352493000     -0.003313000
C       -2.029478000     -1.475209000      0.100962000
C       -0.995926000      0.720207000     -0.282658000
C        0.341871000      1.161876000     -0.302861000
C        1.159050000      0.021246000     -0.374475000
C        0.334822000     -1.111722000     -0.398259000
C       -0.997226000     -0.685123000     -0.334982000
C       -3.217838000      0.680106000      0.524128000
C       -0.349164000      3.297023000      0.431075000
C        2.971273000      1.298432000      0.366956000
C        2.169466000     -2.428552000      0.254540000
C       -1.649352000     -2.863493000      0.351833000
H        4.014939000      1.402085000      0.644347000
H        2.617246000     -3.380304000      0.519866000
C        2.903213000      3.701240000      0.858881000
H        2.514140000      4.095606000      1.800772000
H        3.964287000      3.499055000      1.004890000
H        2.821498000      4.493727000      0.110869000
C        4.444958000     -1.474229000      0.650946000
H        4.691875000     -0.887382000      1.540373000
H        4.695450000     -2.515026000      0.855810000
H        5.097174000     -1.121482000     -0.153036000
C        0.066223000     -4.702781000      0.605566000
H       -0.501395000     -5.418003000      0.007120000
H        1.119768000     -4.875159000      0.392155000
H       -0.097725000     -4.955706000      1.657179000
C       -4.549261000     -1.428832000      0.606265000
H       -4.566220000     -2.366986000      0.059258000
H       -4.763183000     -1.657578000      1.656072000
H       -5.378518000     -0.829245000      0.232543000
C       -2.753026000      3.902220000      0.611998000
H       -3.698469000      3.577441000      0.187976000
H       -2.927139000      4.149246000      1.665593000
H       -2.482733000      4.833944000      0.114976000
C       -0.105050000      4.756296000      0.706853000
H       -0.635805000      5.096938000      1.598657000
H        0.944041000      4.981930000      0.841750000
H       -0.458642000      5.375173000     -0.124538000
C       -4.440501000      1.355868000      1.086393000
H       -5.084533000      1.778651000      0.307457000
H       -5.048455000      0.670601000      1.672280000
H       -4.157466000      2.170904000      1.749011000
C       -2.683084000     -3.865251000      0.786585000
H       -3.350141000     -4.143463000     -0.035102000
H       -2.231771000     -4.781802000      1.155501000
H       -3.307790000     -3.468802000      1.586672000

54
C20H2(CH3)8-anion
C       -3.215867000     -0.727256000      0.462234000
C       -1.679433000      2.890262000      0.376557000
C        2.166541000      2.456562000      0.487923000
C        3.002193000     -1.326604000      0.278974000
C       -0.310588000     -3.300932000      0.243802000
C       -2.045085000      1.471758000      0.222561000
C        0.769604000      2.409474000      0.178405000
C        2.465183000      0.002422000      0.069630000
C        0.768027000     -2.382199000     -0.022688000
C       -2.040151000     -1.475781000      0.115332000
C       -0.985093000      0.726556000     -0.262779000
C        0.337470000      1.166577000     -0.287237000
C        1.153799000      0.020273000     -0.344431000
C        0.335736000     -1.115522000     -0.389189000
C       -0.986497000     -0.687377000     -0.308774000
C       -3.191557000      0.705487000      0.574116000
C       -0.355145000      3.323283000      0.385531000
C        2.969125000      1.295040000      0.412270000
C        2.167474000     -2.449298000      0.240767000
C       -1.647676000     -2.886663000      0.299068000
H        4.002191000      1.396918000      0.731489000
H        2.626749000     -3.398451000      0.506605000
C        2.864014000      3.687797000      1.007810000
H        2.377818000      4.094555000      1.899690000
H        3.892078000      3.444582000      1.283119000
H        2.911158000      4.494230000      0.268206000
C        4.441275000     -1.476673000      0.666695000
H        4.668719000     -0.922969000      1.586388000
H        4.701478000     -2.524069000      0.835096000
H        5.115379000     -1.083423000     -0.103631000
C        0.063174000     -4.735423000      0.524612000
H       -0.443480000     -5.432395000     -0.149450000
H        1.134126000     -4.879543000      0.386229000
H       -0.178616000     -5.044035000      1.547102000
C       -4.525342000     -1.408389000      0.776793000
H       -4.602770000     -2.371936000      0.281286000
H       -4.687092000     -1.582478000      1.850550000
H       -5.371906000     -0.810675000      0.431076000
C       -2.765042000      3.934464000      0.447691000
H       -3.695275000      3.555310000      0.028372000
H       -2.979213000      4.270470000      1.470704000
H       -2.494155000      4.828029000     -0.119595000
C       -0.112640000      4.801831000      0.555139000
H       -0.641985000      5.213214000      1.419953000
H        0.940226000      5.030205000      0.670095000
H       -0.466010000      5.360869000     -0.319785000
C       -4.385060000      1.361009000      1.223229000
H       -5.193368000      1.601569000      0.518256000
H       -4.823356000      0.720704000      1.991216000
H       -4.101036000      2.288747000      1.714746000
C       -2.693455000     -3.909357000      0.653181000
H       -3.415791000     -4.054173000     -0.158193000
H       -2.259392000     -4.883099000      0.868596000
H       -3.267430000     -3.609080000      1.533523000

57
C20H(CH3)9
C       -3.233536000     -0.714555000      0.468834000
C       -1.680102000      2.865307000      0.410391000
C        2.197691000      2.453945000      0.432739000
C        3.020540000     -1.319328000      0.355665000
C       -0.323666000     -3.309627000      0.310158000
C       -2.030193000      1.461598000      0.237823000
C        0.759706000      2.386324000      0.180380000
C        2.472363000     -0.006235000      0.105573000
C        0.777846000     -2.379842000      0.090970000
C       -2.024005000     -1.479396000      0.191246000
C       -0.985877000      0.702201000     -0.216973000
C        0.348212000      1.145312000     -0.242999000
C        1.165112000      0.005339000     -0.286058000
C        0.352556000     -1.132842000     -0.283602000
C       -0.982061000     -0.702189000     -0.237038000
C       -3.218332000      0.684026000      0.554735000
C       -0.349313000      3.302022000      0.410665000
C        2.978307000      1.306367000      0.389479000
C        2.209628000     -2.459667000      0.366856000
C       -1.650109000     -2.870330000      0.417236000
H        4.022719000      1.428095000      0.655256000
C        2.909644000      3.721752000      0.816176000
H        2.536204000      4.135772000      1.756204000
H        3.974496000      3.528749000      0.946596000
H        2.808980000      4.496241000      0.052019000
C        4.487392000     -1.412101000      0.681265000
H        4.665530000     -1.634329000      1.738065000
H        4.986346000     -2.187813000      0.097715000
H        4.990756000     -0.472252000      0.459533000
C       -0.049945000     -4.790076000      0.401192000
H       -0.853532000     -5.364500000     -0.058813000
H        0.863345000     -5.046523000     -0.128369000
H        0.056239000     -5.148781000      1.430915000
C       -4.553404000     -1.421223000      0.649973000
H       -4.571100000     -2.354382000      0.093048000
H       -4.777684000     -1.658777000      1.695879000
H       -5.376373000     -0.813851000      0.275423000
C       -2.757231000      3.908861000      0.544539000
H       -3.694201000      3.569120000      0.112710000
H       -2.952631000      4.187285000      1.586491000
H       -2.479335000      4.825660000      0.024414000
C       -0.108395000      4.769343000      0.643617000
H       -0.664376000      5.142035000      1.506576000
H        0.937408000      4.995078000      0.804211000
H       -0.432734000      5.361180000     -0.219244000
C       -4.447961000      1.372086000      1.086843000
H       -5.091664000      1.763502000      0.291256000
H       -5.054090000      0.703952000      1.694541000
H       -4.172444000      2.211781000      1.721159000
C       -2.688371000     -3.865769000      0.862486000
H       -3.291259000     -4.243259000      0.029209000
H       -2.243541000     -4.725629000      1.356703000
H       -3.373696000     -3.413069000      1.575723000
C        2.830591000     -3.764863000      0.782477000
H        2.208961000     -4.282019000      1.512554000
H        2.963461000     -4.443536000     -0.066155000
H        3.808057000     -3.623197000      1.235914000

57
C20H(CH3)9-anion
C       -3.223385000     -0.734110000      0.517958000
C       -1.677682000      2.883738000      0.377847000
C        2.189114000      2.470473000      0.440129000
C        3.018523000     -1.316474000      0.366782000
C       -0.332107000     -3.331544000      0.274864000
C       -2.039025000      1.462596000      0.258122000
C        0.771210000      2.416919000      0.180312000
C        2.476735000     -0.009027000      0.129954000
C        0.789464000     -2.402220000      0.106705000
C       -2.046613000     -1.486797000      0.210975000
C       -0.975901000      0.702691000     -0.180432000
C        0.345947000      1.148347000     -0.222281000
C        1.156574000      0.007480000     -0.243283000
C        0.344632000     -1.137197000     -0.248011000
C       -0.976574000     -0.710258000     -0.196218000
C       -3.200583000      0.700753000      0.600558000
C       -0.344983000      3.321227000      0.386588000
C        2.983292000      1.315293000      0.393556000
C        2.190514000     -2.476583000      0.392135000
C       -1.656333000     -2.899302000      0.371073000
H        4.026720000      1.441338000      0.667097000
C        2.908320000      3.731035000      0.847743000
H        2.518168000      4.146068000      1.782438000
H        3.968360000      3.522644000      1.003561000
H        2.837546000      4.516536000      0.089364000
C        4.482507000     -1.420099000      0.699308000
H        4.675384000     -1.542779000      1.774410000
H        4.967074000     -2.259597000      0.192955000
H        5.005650000     -0.514822000      0.386522000
C       -0.049766000     -4.817292000      0.288812000
H       -0.826680000     -5.375740000     -0.235377000
H        0.888753000     -5.026827000     -0.219921000
H        0.025877000     -5.241056000      1.297953000
C       -4.549492000     -1.405484000      0.784007000
H       -4.624570000     -2.357173000      0.264067000
H       -4.742624000     -1.599867000      1.848815000
H       -5.377344000     -0.788777000      0.427978000
C       -2.764915000      3.927578000      0.427499000
H       -3.688450000      3.543629000     -0.003178000
H       -3.000175000      4.273240000      1.443438000
H       -2.489201000      4.817280000     -0.143740000
C       -0.113769000      4.799505000      0.573377000
H       -0.711028000      5.210354000      1.392136000
H        0.926029000      5.025873000      0.777365000
H       -0.391313000      5.361333000     -0.327297000
C       -4.406433000      1.374748000      1.206391000
H       -5.185709000      1.634265000      0.475213000
H       -4.883514000      0.743279000      1.958293000
H       -4.121743000      2.296293000      1.709878000
C       -2.711734000     -3.915788000      0.722747000
H       -3.355895000     -4.168524000     -0.128642000
H       -2.286188000     -4.844847000      1.095565000
H       -3.362503000     -3.529787000      1.507120000
C        2.829290000     -3.762556000      0.853345000
H        2.135669000     -4.367105000      1.434952000
H        3.182787000     -4.387149000      0.021812000
H        3.693025000     -3.572760000      1.490846000

60
C20(CH3)10
C       -3.228980000     -0.693359000      0.429687000
C       -1.686104000      2.874650000      0.333207000
C        2.195589000      2.477849000      0.464271000
C        3.046080000     -1.338319000      0.435434000
C       -0.329661000     -3.272936000      0.529637000
C       -2.037081000      1.477897000      0.087475000
C        0.763311000      2.382158000      0.213450000
C        2.496600000      0.004956000      0.277051000
C        0.779601000     -2.371789000      0.253346000
C       -2.020843000     -1.467353000      0.185222000
C       -0.958146000      0.698927000     -0.224459000
C        0.373275000      1.134547000     -0.189071000
C        1.201393000      0.003358000     -0.165033000
C        0.377941000     -1.135247000     -0.174289000
C       -0.955271000     -0.701743000     -0.202388000
C       -3.253369000      0.704814000      0.315886000
C       -0.351542000      3.287579000      0.460965000
C        3.004794000      1.337597000      0.563851000
C        2.227428000     -2.474050000      0.417455000
C       -1.665101000     -2.859462000      0.427110000
C        2.861462000      3.826904000      0.577955000
H        2.977650000      4.172011000      1.611389000
H        3.857119000      3.803819000      0.135453000
H        2.295120000      4.584333000      0.042081000
C        4.533677000     -1.522482000      0.577671000
H        4.845144000     -1.608522000      1.624755000
H        4.878976000     -2.426457000      0.078769000
H        5.079795000     -0.692818000      0.138702000
C       -0.068487000     -4.668186000      1.033520000
H       -0.913461000     -5.057018000      1.597076000
H        0.140195000     -5.380457000      0.227552000
H        0.788491000     -4.677562000      1.704333000
C       -4.465216000     -1.385428000      0.944458000
H       -5.110918000     -1.757059000      0.140901000
H       -4.196505000     -2.237702000      1.562485000
H       -5.067715000     -0.727481000      1.567027000
C       -2.782817000      3.895216000      0.486391000
H       -3.479130000      3.826353000     -0.349706000
H       -3.365260000      3.758555000      1.401537000
H       -2.405001000      4.912817000      0.480732000
C        4.412284000      1.522709000      1.066630000
H        4.696805000      0.701208000      1.720261000
H        5.150050000      1.565049000      0.257806000
H        4.515588000      2.437666000      1.645660000
C        2.877412000     -3.829775000      0.513204000
H        3.207429000     -4.069747000      1.529521000
H        2.208965000     -4.617603000      0.184546000
H        3.761750000     -3.889863000     -0.121903000
C       -2.742668000     -3.910442000      0.528135000
H       -3.629654000     -3.604510000     -0.021346000
H       -2.408109000     -4.851093000      0.091392000
H       -3.051132000     -4.126125000      1.557141000
C       -4.576371000      1.405771000      0.485702000
H       -5.409952000      0.756358000      0.228768000
H       -4.739267000      1.761679000      1.508647000
H       -4.643972000      2.270588000     -0.167995000
C       -0.065511000      4.668316000      0.995251000
H       -0.876140000      5.042460000      1.615570000
H        0.820282000      4.654213000      1.624420000
H        0.110652000      5.404325000      0.203379000

60
C20(CH3)10-anion
C       -3.242677000     -0.741420000      0.388894000
C       -1.668523000      2.845388000      0.530721000
C        2.238616000      2.498293000      0.372781000
C        3.008845000     -1.283597000      0.579061000
C       -0.336285000     -3.331437000      0.246671000
C       -2.024315000      1.460915000      0.282813000
C        0.777201000      2.402455000      0.280932000
C        2.514266000      0.006151000      0.235420000
C        0.798019000     -2.392769000      0.153738000
C       -2.043995000     -1.500750000      0.149393000
C       -0.957338000      0.695965000     -0.129569000
C        0.374702000      1.144346000     -0.149103000
C        1.192629000      0.019752000     -0.164486000
C        0.370364000     -1.123920000     -0.179419000
C       -0.956961000     -0.704431000     -0.180847000
C       -3.228865000      0.671284000      0.505371000
C       -0.307523000      3.269526000      0.608114000
C        3.061240000      1.373661000      0.326062000
C        2.187579000     -2.464861000      0.499864000
C       -1.667733000     -2.895193000      0.320817000
C        2.880082000      3.861422000      0.440370000
H        3.074967000      4.182372000      1.470968000
H        3.840239000      3.888929000     -0.074946000
H        2.244245000      4.615023000     -0.020521000
C        4.374282000     -1.439916000      1.200512000
H        4.723267000     -0.502335000      1.626877000
H        4.361191000     -2.167027000      2.014820000
H        5.142654000     -1.783359000      0.493251000
C       -0.065563000     -4.815452000      0.221015000
H       -0.927447000     -5.378558000     -0.134356000
H        0.748522000     -5.030143000     -0.473554000
H        0.221747000     -5.234167000      1.193744000
C       -4.584063000     -1.431866000      0.489411000
H       -4.579951000     -2.371509000     -0.057365000
H       -4.890634000     -1.654449000      1.520193000
H       -5.373043000     -0.817669000      0.052182000
C       -2.733702000      3.900272000      0.704415000
H       -3.645562000      3.621681000      0.179116000
H       -3.011628000      4.096198000      1.750501000
H       -2.412031000      4.856996000      0.286643000
C        2.832031000     -3.750485000      0.953556000
H        2.965276000     -3.787663000      2.043915000
H        2.252823000     -4.625164000      0.682936000
H        3.828336000     -3.879853000      0.520026000
C        4.558573000      1.554568000      0.264826000
H        5.009904000      1.812510000      1.230737000
H        5.039519000      0.645982000     -0.090105000
H        4.838866000      2.349750000     -0.430564000
C       -0.060190000      4.657254000      1.147667000
H       -0.822838000      4.942247000      1.874325000
H        0.898666000      4.715218000      1.657212000
H       -0.061715000      5.432330000      0.369297000
C       -4.488532000      1.347133000      0.985897000
H       -5.101925000      1.762368000      0.173932000
H       -5.127282000      0.668244000      1.550134000
H       -4.247748000      2.173598000      1.652554000
C       -2.726338000     -3.909151000      0.683207000
H       -3.290616000     -4.269974000     -0.185850000
H       -2.307278000     -4.779668000      1.184623000
H       -3.447169000     -3.469869000      1.370478000

30
C20H10-btb-TS
C       -3.270047773     -0.707800184     -0.000208865
C       -1.683271160      2.888569533     -0.000232834
C        2.229437146      2.493830389      0.000172987
C        3.059837104     -1.347300610     -0.000034331
C       -0.336687313     -3.326485766      0.000484468
H       -4.236116292     -1.201252941     -0.001724710
H       -2.451635545      3.654306341      0.000771928
H        2.722449962      3.460327719      0.000865581
H        4.131870442     -1.515038028      0.001455246
H       -0.165847737     -4.398343526     -0.000024964
C       -2.061215998      1.485097752     -0.000717773
C        0.778127714      2.420010741      0.000024984
C        2.539949432      0.008347642     -0.000303494
C        0.794185830     -2.414758501      0.000164492
C       -2.051429927     -1.498774112      0.000125650
C       -0.958439705      0.691868756     -0.000751074
C        0.362122024      1.126357131     -0.000693297
C        1.181286540      0.003900711     -0.000341962
C        0.369567026     -1.123963137      0.000005284
C       -0.953912301     -0.698241287     -0.000227787
C       -3.274557039      0.686239727     -0.000322916
C       -0.358900498      3.324187178      0.000059399
C        3.050793083      1.367523165     -0.000118841
C        2.245916538     -2.479061909     -0.000004457
C       -1.664005075     -2.899726227      0.000564807
H       -4.243806564      1.173457269      0.001525548
H       -0.195325152      4.397192977      0.000481453
H        4.121667516      1.542468861     -0.001271303
H        2.745242170     -3.442302486     -0.000551414
H       -2.427174718     -3.670629400      0.000828195

30
C20H10-anion-btb-TS
C       -3.277235232     -0.706341604     -0.000093277
C       -1.704248169      2.881360296      0.000220431
C        2.234498308      2.491841826     -0.000288259
C        3.072629663     -1.338717353     -0.000439490
C       -0.326579320     -3.328442286     -0.000113406
H       -4.249059955     -1.194696524      0.000664490
H       -2.470862774      3.651848995     -0.000533282
H        2.730887243      3.458877027     -0.003015874
H        4.145771306     -1.517381117     -0.000513740
H       -0.156834241     -4.402087514      0.001274522
C       -2.070275326      1.503619471      0.000767938
C        0.773892423      2.426580308      0.000666957
C        2.566989158      0.008486338      0.000329833
C        0.789941357     -2.421440013      0.000220393
C       -2.060282513     -1.517354488      0.000210385
C       -0.964266059      0.684831407      0.001705796
C        0.366415735      1.120331734      0.001642428
C        1.185809069      0.003883285      0.001268341
C        0.373869385     -1.117915643      0.000999926
C       -0.959786027     -0.691204061      0.001276587
C       -3.281747120      0.684795269     -0.000031090
C       -0.348891410      3.326151221      0.000203955
C        3.063665562      1.358968401     -0.000238686
C        2.251020022     -2.477001991     -0.000336009
C       -1.685042029     -2.892650260     -0.000491494
H       -4.256718512      1.166887147     -0.001795912
H       -0.186388710      4.400933920     -0.000128857
H        4.135579195      1.544825177      0.000323907
H        2.753791570     -3.440733539     -0.000462157
H       -2.446462868     -3.668247650     -0.003294357

36
C20H9(CH3)-btb-TS
C       -3.270015095     -0.725197289      0.002693821
C       -1.701250756      2.867875256     -0.025051438
C        2.212129552      2.494294335     -0.020392407
C        3.059478011     -1.343407221      0.005995748
C       -0.331079677     -3.331071807      0.029526210
H       -4.234540464     -1.223924511      0.001442805
H       -2.470906577      3.631999778     -0.039603399
H        2.699804361      3.463338428     -0.034815664
H        4.131932457     -1.508276530     -0.001666661
H       -0.150179405     -4.401853742      0.040966357
C       -2.072607740      1.462969476     -0.009022109
C        0.761056733      2.413329819     -0.012526481
C        2.535067779      0.010210481      0.004548331
C        0.797120556     -2.419292374      0.023000178
C       -2.049638564     -1.515590885      0.013356508
C       -0.967780563      0.675150377      0.009448482
C        0.350609001      1.117967778      0.009088700
C        1.176425632      0.000053060      0.017388195
C        0.370659878     -1.130549191      0.024034345
C       -0.954430307     -0.714987904      0.018803780
C       -3.301724938      0.674290841     -0.007914289
C       -0.379090285      3.311510771     -0.027259902
C        3.038750231      1.372221962     -0.012947464
C        2.249032159     -2.478377580      0.015218518
C       -1.672497940     -2.930617400      0.025072925
H       -0.221550471      4.385348783     -0.042563336
H        4.108667716      1.553005736     -0.022279338
H        2.752588172     -3.439579235      0.013689438
C       -4.618009342      1.389861969     -0.021730701
H       -4.758188199      1.941007018     -0.956679553
H       -5.454582004      0.701175966      0.093728917
H       -4.673244520      2.124902677      0.785512466
C       -2.742055394     -3.980461268      0.026697255
H       -3.271734729     -4.007452690     -0.930747107
H       -2.327441928     -4.971099430      0.212756384
H       -3.492548339     -3.779788454      0.795035487

36
C20H9(CH3)-anion-btb-TS
C       -3.276121340     -0.738455291      0.006480801
C       -1.711828324      2.865469749     -0.020880503
C        2.217975104      2.498598093     -0.022629299
C        3.070739465     -1.326637721     -0.001080504
C       -0.338248589     -3.330589844      0.031789233
H       -4.248953448     -1.227119614      0.001462768
H       -2.482990998      3.629847631     -0.035219667
H        2.714473649      3.466262570     -0.037712608
H        4.144295541     -1.497569488     -0.012099167
H       -0.162352444     -4.404426212      0.047514150
C       -2.071429496      1.471355249     -0.004779051
C        0.757083935      2.435594488     -0.011885623
C        2.552173657      0.001377876     -0.000074601
C        0.803504994     -2.421199565      0.020238795
C       -2.072328562     -1.529435835      0.017508446
C       -0.966304403      0.669301021      0.012344258
C        0.360278500      1.117421376      0.010371729
C        1.176906683      0.010531190      0.015437422
C        0.362511483     -1.127385724      0.021724554
C       -0.958005135     -0.715974942      0.020214371
C       -3.300386784      0.670591761     -0.004581392
C       -0.358855997      3.320556972     -0.025036296
C        3.042781840      1.378185332     -0.017531176
C        2.240929634     -2.485948883      0.009932811
C       -1.686928486     -2.926863111      0.028819739
H       -0.206025038      4.397116797     -0.041472725
H        4.114103712      1.566891387     -0.028987634
H        2.745827261     -3.448162293      0.006427348
C       -4.613380372      1.392659483     -0.020805085
H       -4.727054166      2.002564508     -0.925661047
H       -5.457622704      0.701585445      0.027408704
H       -4.698203713      2.086664694      0.823902050
C       -2.745767174     -3.994059486      0.028064376
H       -3.221359074     -4.093508394     -0.954386386
H       -2.328053639     -4.965842057      0.298994275
H       -3.543160574     -3.760410163      0.738991935

39
C20H7(CH3)3-btb-TS
C       -3.260507463     -0.729942016      0.007132465
C       -1.700759945      2.868330499     -0.027674019
C        2.214608674      2.500408699     -0.017505675
C        3.063674572     -1.340285411     -0.009675720
C       -0.314722698     -3.324404986      0.037884148
H       -4.223388894     -1.231729045      0.013446514
H       -2.472280968      3.630614295     -0.037411013
H        2.702735348      3.469470949     -0.020898458
H        4.137866981     -1.499692376     -0.027387272
H       -0.134081048     -4.394884156      0.061600443
C       -2.068946087      1.462100495     -0.017122150
C        0.763625662      2.419979486     -0.018959334
C        2.540602630      0.014592935     -0.004485576
C        0.809431593     -2.409590417      0.017820575
C       -2.038313715     -1.516858340      0.013396470
C       -0.962192943      0.677368803     -0.009075120
C        0.355506101      1.123658578     -0.009347071
C        1.182914308      0.008523715      0.000202087
C        0.381014082     -1.123827612      0.008890849
C       -0.945190975     -0.712865177      0.003584031
C       -3.295759422      0.669137198     -0.007991314
C       -0.379567940      3.315135661     -0.028474392
C        3.042574477      1.377940405     -0.012014900
C        2.267488473     -2.490854460     -0.000096190
C       -1.658020180     -2.929281120      0.037197334
H       -0.225557628      4.389631264     -0.037490506
H        4.112189351      1.561423215     -0.011738347
C       -4.614931742      1.378875458     -0.019042590
H       -4.764523965      1.918267460     -0.959459070
H       -5.447019085      0.687202780      0.110467441
H       -4.667615937      2.122749348      0.780023362
C       -2.720774405     -3.985827208      0.056077181
H       -3.241728212     -4.041870060     -0.904793004
H       -2.299672026     -4.968160743      0.270279561
H       -3.478529785     -3.772285409      0.813450136
C        2.907881049     -3.844084844     -0.010486786
H        2.795966814     -4.337937019      0.960291794
H        2.430730991     -4.492425415     -0.749090844
H        3.971590414     -3.792715708     -0.245139166

39
C20H7(CH3)3-anion-btb-TS
C       -3.267049944     -0.725008035      0.016365045
C       -1.720525537      2.864598413     -0.025696386
C        2.220576229      2.500115441     -0.022496866
C        3.076481110     -1.333461565     -0.010604119
C       -0.303023975     -3.324564598      0.040036188
H       -4.236447045     -1.219838416      0.025398475
H       -2.489748608      3.632042868     -0.033067162
H        2.712080926      3.469632171     -0.026040685
H        4.151601877     -1.506217269     -0.026263028
H       -0.126839097     -4.397133713      0.069576724
C       -2.077277709      1.483864531     -0.014577727
C        0.763090842      2.427713444     -0.023854683
C        2.568357279      0.017929773     -0.008751090
C        0.804945394     -2.413225242      0.017659257
C       -2.044619613     -1.531871917      0.018601584
C       -0.965924414      0.674073650     -0.011618665
C        0.361117421      1.120475184     -0.015389208
C        1.189244204      0.010043723     -0.006493943
C        0.386177215     -1.114760121      0.003820030
C       -0.949799407     -0.701155931      0.001585171
C       -3.298945716      0.670164140      0.000540555
C       -0.369649818      3.320064921     -0.030222829
C        3.058329719      1.368734155     -0.016753350
C        2.271428624     -2.484484182      0.000110525
C       -1.675618695     -2.914637519      0.040340695
H       -0.216569583      4.396156627     -0.038880809
H        4.128933872      1.561821174     -0.016167209
C       -4.621875285      1.376737306     -0.006263696
H       -4.764552824      1.941348842     -0.934527440
H       -5.455224167      0.679915544      0.101108702
H       -4.680870770      2.105871343      0.808172172
C       -2.726089630     -3.989297518      0.045635752
H       -3.141716294     -4.173787451     -0.953008636
H       -2.315942075     -4.935316573      0.407538354
H       -3.567558199     -3.725071264      0.692775394
C        2.905165230     -3.841781115     -0.012707944
H        2.771573202     -4.357945436      0.946800867
H        2.437328240     -4.480554181     -0.769303976
H        3.975753479     -3.795301480     -0.226990163

42
C20H6(CH3)4-btb-TS
C       -3.258851260     -0.729054989      0.001058509
C       -1.701292593      2.870433857     -0.017615622
C        2.213645446      2.501692157     -0.025432146
C        3.064642088     -1.328525865      0.003073770
C       -0.308812448     -3.319907694      0.041144432
H       -4.221172940     -1.231788779      0.008806786
H       -2.472171868      3.633451533     -0.013706248
H        2.695439531      3.474403287     -0.034055145
H        4.138850569     -1.488106192      0.002304135
H       -0.126464306     -4.389910654      0.072634848
C       -2.069920547      1.464829453     -0.021095016
C        0.763471284      2.421947360     -0.021149626
C        2.539346807      0.025119161     -0.008787810
C        0.814111132     -2.403509618      0.018233062
C       -2.035380853     -1.514942107      0.002393494
C       -0.962767668      0.680605979     -0.027528979
C        0.352725110      1.127880102     -0.025669407
C        1.183328110      0.015896687     -0.015891955
C        0.383802386     -1.118353879     -0.008851807
C       -0.943510498     -0.709912707     -0.017625959
C       -3.295421294      0.669999565     -0.010786264
C       -0.379336232      3.317262187     -0.017539487
C        3.062198670      1.389828225     -0.025206740
C        2.271228739     -2.482137768      0.017755557
C       -1.652544015     -2.926788708      0.033150237
H       -0.225754001      4.391920795     -0.011930699
C       -4.614353824      1.379637274     -0.019419293
H       -4.756675767      1.932566040     -0.953004791
H       -5.447703776      0.686776843      0.094255871
H       -4.671541024      2.112408333      0.789682888
C       -2.713491537     -3.985318003      0.048816139
H       -3.219644825     -4.052552428     -0.919347557
H       -2.293472322     -4.964546081      0.278934498
H       -3.482963862     -3.765234297      0.792204958
C        2.915656720     -3.833537853      0.037996399
H        2.796886408     -4.309646054      1.016976946
H        2.447853605     -4.497681845     -0.692364597
H        3.981466880     -3.783052374     -0.187780925
C        4.545438930      1.597124730     -0.042002954
H        4.993987929      1.303958763      0.912932972
H        5.016917602      0.978874456     -0.809220445
H        4.810682512      2.636452108     -0.235954029

42
C20H6(CH3)4-anion-btb-TS
C       -3.266322374     -0.737508177      0.000738643
C       -1.714839117      2.866580834     -0.008023175
C        2.221119286      2.503179639     -0.031458549
C        3.076826194     -1.312919651      0.000752101
C       -0.312746573     -3.319711541      0.042660086
H       -4.237131991     -1.230089558      0.004056762
H       -2.486649022      3.630425549      0.007467830
H        2.711905990      3.474343804     -0.041182321
H        4.151585714     -1.483138431      0.008287447
H       -0.133709065     -4.391603147      0.084906245
C       -2.069383813      1.477269835     -0.017527286
C        0.758434860      2.439999894     -0.023916258
C        2.559643648      0.017868950     -0.017654775
C        0.815561228     -2.403371775      0.012232170
C       -2.055300811     -1.531697639      0.000352957
C       -0.963847061      0.673812328     -0.034544752
C        0.362513259      1.125864770     -0.035827944
C        1.184951432      0.024375786     -0.030055794
C        0.377079539     -1.112837198     -0.023115577
C       -0.949539047     -0.707426732     -0.028428552
C       -3.296050878      0.664849168     -0.009578960
C       -0.359981575      3.325388016     -0.010788461
C        3.066580588      1.392179491     -0.034000579
C        2.262105991     -2.482796342      0.016427649
C       -1.670632163     -2.919834398      0.034376462
H       -0.209489144      4.402154952      0.002465405
C       -4.612220449      1.380519666     -0.014952506
H       -4.683607804      2.068861991     -0.864989031
H       -5.452805166      0.685939535     -0.071497321
H       -4.738156704      1.995004305      0.884498511
C       -2.718854342     -3.997347308      0.049180190
H       -3.166296088     -4.145399780     -0.940535611
H       -2.296035626     -4.952330469      0.368426117
H       -3.536846852     -3.748152605      0.730561176
C        2.907247265     -3.835064917      0.053189487
H        2.809145490     -4.312110085      1.038022221
H        2.437415779     -4.516219200     -0.664368426
H        3.972327156     -3.785740518     -0.188658571
C        4.551383396      1.606815326     -0.055721185
H        5.010011545      1.305997002      0.893596357
H        5.020434025      0.992551293     -0.829656523
H        4.812606277      2.649878338     -0.245327657

45
C20H5(CH3)5-btb-TS
C       -3.259702405     -0.727568160     -0.007537319
C       -1.699615887      2.871748988     -0.028910425
C        2.205224079      2.505624976     -0.020645870
C        3.062808103     -1.322705386      0.005493617
C       -0.308831500     -3.317486652      0.043659642
H       -4.222692352     -1.229132197      0.001214925
H       -2.474911788      3.631314270     -0.021773868
H        2.688406269      3.477761038     -0.011743560
H        4.137186132     -1.480936438      0.016351692
H       -0.125253077     -4.386740236      0.089317579
C       -2.069850749      1.466770407     -0.034320231
C        0.755528633      2.423806383     -0.034342616
C        2.536059801      0.030474046     -0.017346869
C        0.813203069     -2.400040819      0.006255038
C       -2.037366699     -1.514406464     -0.009262184
C       -0.966307536      0.679976378     -0.059230184
C        0.347490169      1.130636487     -0.058239453
C        1.180104983      0.019797714     -0.049292328
C        0.382058877     -1.116021547     -0.043177195
C       -0.946079742     -0.709142312     -0.050008122
C       -3.295470737      0.672274918     -0.020301034
C       -0.381189384      3.340494386     -0.031041044
C        3.056719893      1.394868005     -0.016390523
C        2.270553379     -2.476867423      0.017152144
C       -1.652849927     -2.925425928      0.036292661
C       -4.614874654      1.381651729     -0.019488117
H       -4.663309587      2.118009057     -0.825952346
H       -5.446774936      0.689227095     -0.146434724
H       -4.768499662      1.930330407      0.914834995
C       -2.713204100     -3.983939956      0.071379688
H       -3.231754730     -4.056323101     -0.889788562
H       -2.290571559     -4.961946248      0.301987386
H       -3.473158753     -3.759224358      0.823247665
C        2.916128212     -3.827682879      0.043922170
H        2.793069139     -4.302953046      1.022747397
H        2.452396225     -4.492962937     -0.688055116
H        3.982934526     -3.776583785     -0.177141158
C        4.539404397      1.605925111     -0.007762078
H        4.974395725      1.301355778      0.949950521
H        5.024569898      0.999159338     -0.775552353
H        4.805021655      2.648482486     -0.183399426
C       -0.124493539      4.816866498     -0.027104814
H        0.323509130      5.136307320      0.919503808
H        0.579703829      5.095902361     -0.814834190
H       -1.042489819      5.384588697     -0.180199217

45
C20H5(CH3)5-anion-btb-TS
C       -3.266313445     -0.743510401     -0.023775267
C       -1.697093362      2.875617821     -0.026812590
C        2.198633469      2.515030743     -0.024781446
C        3.061481172     -1.315213615      0.016072155
C       -0.322311250     -3.329287058      0.028942822
H       -4.235824483     -1.236866273     -0.011050648
H       -2.469829437      3.640234807     -0.004853320
H        2.694664819      3.483511955     -0.012156694
H        4.136805117     -1.474592124      0.046148712
H       -0.154309008     -4.403742952      0.074466273
C       -2.079193217      1.464676666     -0.046245981
C        0.761559230      2.442856810     -0.039826000
C        2.532264446      0.020010509     -0.021579819
C        0.824692322     -2.423978107     -0.003188224
C       -2.063960569     -1.515018094     -0.029930198
C       -0.962350955      0.680283167     -0.078408375
C        0.344450805      1.129717498     -0.075200186
C        1.168322056      0.017059476     -0.065390772
C        0.368372607     -1.127247739     -0.065116201
C       -0.946178467     -0.719620214     -0.074534404
C       -3.294241118      0.687526612     -0.036518610
C       -0.370135581      3.343200890     -0.022872644
C        3.047886097      1.391561727     -0.024250070
C        2.252343736     -2.496618433      0.030748826
C       -1.660706201     -2.931041068      0.014936596
C       -4.616589870      1.397356587     -0.035090740
H       -4.643990908      2.193108705     -0.787613821
H       -5.439738556      0.712948465     -0.253704996
H       -4.833040157      1.880872510      0.927373587
C       -2.727109136     -3.985552973      0.044200106
H       -3.314250752     -3.981635337     -0.881318107
H       -2.303318855     -4.982885231      0.176255114
H       -3.437461721     -3.808219340      0.858262416
C        2.958730506     -3.822143224      0.108373628
H        3.285936578     -4.063871992      1.127429882
H        2.311907239     -4.635843135     -0.228663932
H        3.853279947     -3.833963676     -0.520939377
C        4.532582278      1.587677792     -0.029688558
H        4.989740834      1.246867494      0.908607283
H        5.002859492      0.997822640     -0.823916280
H        4.808980414      2.633827866     -0.178740354
C       -0.125809751      4.825097290      0.012404279
H        0.291795509      5.138105179      0.976531276
H        0.599572386      5.124049153     -0.749682465
H       -1.045881256      5.387092624     -0.160866874

48
C20H4(CH3)6-btb-TS
C       -3.252514916     -0.715054892     -0.024670237
C       -1.705797819      2.916451280      0.009660826
C        2.212188329      2.507999013     -0.053005468
C        3.059967352     -1.319000593     -0.012347144
C       -0.312473549     -3.304851362      0.065589794
H       -4.214153164     -1.218625661     -0.045172666
H        2.700510799      3.477601305     -0.057344524
H        4.134100509     -1.479766261     -0.007091054
H       -0.129369615     -4.373553008      0.124351479
C       -2.070422924      1.495283734     -0.030084766
C        0.760533248      2.431118227     -0.044332820
C        2.536526883      0.034434617     -0.042105447
C        0.808617918     -2.388213876      0.013125220
C       -2.034093274     -1.499547717     -0.000849841
C       -0.968131331      0.701289124     -0.059467667
C        0.349283212      1.140708287     -0.065745086
C        1.179976170      0.029181370     -0.060657469
C        0.379372570     -1.103120033     -0.042928003
C       -0.946750694     -0.690819870     -0.046558643
C       -3.296657924      0.685118604     -0.046350038
C       -0.364788438      3.354806422     -0.011029625
C        3.061427259      1.396532131     -0.058529711
C        2.264587324     -2.470626597      0.016395368
C       -1.654531663     -2.909980264      0.059990264
C       -4.652611320      1.327872853     -0.117872451
H       -4.683300006      2.125049839     -0.862229551
H       -5.414990460      0.595809239     -0.383894316
H       -4.942274643      1.773922055      0.838302802
C       -2.720079199     -3.961819666      0.120454667
H       -3.255271139     -4.040202886     -0.830925373
H       -2.299531435     -4.940020923      0.354149616
H       -3.465523261     -3.725116125      0.883307826
C        2.905268412     -3.823580495      0.058421738
H        2.792731174     -4.281330916      1.046896904
H        2.431059801     -4.500082660     -0.656322934
H        3.969561489     -3.780065961     -0.176235078
C        4.544972020      1.603076569     -0.084967904
H        5.002969716      1.299863056      0.862236161
H        5.008899676      0.992604370     -0.863192258
H        4.809656748      2.644123868     -0.271051313
C       -0.055859366      4.825785444      0.015658639
H       -0.167668017      5.247590088      1.020356164
H        0.971545932      5.007377446     -0.300613017
H       -0.704808522      5.398312839     -0.646447355
C       -2.793271915      3.952227448      0.091741362
H       -3.175221625      4.222877072     -0.898716569
H       -3.639107669      3.586771328      0.671150758
H       -2.449270651      4.868908134      0.566758739

48
C20H4(CH3)6-anion-btb-TS
C       -3.252987459     -0.729124752     -0.031206882
C       -1.699278331      2.924046628      0.004625920
C        2.204670533      2.523532111     -0.067359791
C        3.060923499     -1.318944317     -0.000376331
C       -0.311574021     -3.314853471      0.036381292
H       -4.219586222     -1.226953226     -0.039385506
H        2.704584211      3.489980142     -0.074028455
H        4.135892798     -1.482303630      0.023843991
H       -0.140348995     -4.389097667      0.078167627
C       -2.083930349      1.494536016     -0.038522158
C        0.774207056      2.450773587     -0.054533532
C        2.537229662      0.032420804     -0.042501581
C        0.821083608     -2.410038442      0.004280411
C       -2.050148129     -1.495979489     -0.019279895
C       -0.960887523      0.708065501     -0.063871159
C        0.345583142      1.145337994     -0.068661935
C        1.173227631      0.027334977     -0.059981824
C        0.373320682     -1.108707772     -0.048737590
C       -0.940691262     -0.695805023     -0.054418196
C       -3.292177699      0.707836699     -0.046774309
C       -0.359973767      3.362053982     -0.020285441
C        3.059095728      1.391403261     -0.070769671
C        2.251048581     -2.486806934      0.030879587
C       -1.650965445     -2.914953848      0.023700192
C       -4.660513902      1.336216133     -0.082108065
H       -4.715831281      2.175389576     -0.779368778
H       -5.406976107      0.604339922     -0.400026896
H       -4.981952132      1.719694452      0.895126848
C       -2.719070040     -3.965448532      0.056167745
H       -3.333280028     -3.939018606     -0.851585591
H       -2.293538669     -4.966437856      0.151108830
H       -3.406393477     -3.808970922      0.894860709
C        2.916258326     -3.829934758      0.141301489
H        2.924102633     -4.193199634      1.176112468
H        2.388110477     -4.581081574     -0.452086665
H        3.951333211     -3.798280097     -0.208114391
C        4.544050767      1.593955171     -0.109674882
H        5.025027321      1.305337919      0.834691230
H        5.006864947      0.973922819     -0.885229406
H        4.808474566      2.634043041     -0.315260956
C       -0.053448383      4.836844938      0.009285238
H       -0.177064630      5.266006235      1.011038497
H        0.979810418      5.011699254     -0.294789226
H       -0.692150556      5.411866600     -0.663361477
C       -2.791283394      3.957551671      0.101153214
H       -3.220332700      4.207590879     -0.877667931
H       -3.613197821      3.592806703      0.718003904
H       -2.442035472      4.888669530      0.547049324

51
C20H3(CH3)7-btb-TS
C       -3.303351713     -0.713092938      0.014833024
C       -1.711543674      2.922906055     -0.004979085
C        2.202040869      2.504798054     -0.064496910
C        3.045116132     -1.317596500      0.010639629
C       -0.321336959     -3.297294651      0.031255092
H        2.691739927      3.473761868     -0.065442843
H        4.119169754     -1.476535964      0.041177437
H       -0.133301648     -4.366353088      0.050679549
C       -2.082608993      1.499154670     -0.037022198
C        0.751415902      2.429568922     -0.069501746
C        2.519806960      0.033356903     -0.040168002
C        0.794978118     -2.381361905      0.007454628
C       -2.063954131     -1.495033110     -0.001574319
C       -0.983436923      0.703838942     -0.078665909
C        0.334631878      1.140961406     -0.090255820
C        1.162663544      0.029040394     -0.077397545
C        0.358548035     -1.100049047     -0.058640329
C       -0.971739011     -0.688963562     -0.062203453
C       -3.313849948      0.699246031     -0.024653561
C       -0.369381112      3.356781966     -0.041539336
C        3.048980135      1.392241321     -0.053655818
C        2.249071208     -2.467243701      0.035451416
C       -1.666934403     -2.912357261      0.023141157
C       -4.644331825      1.403765888     -0.092738580
H       -4.569369453      2.316119417     -0.679335054
H       -5.409613421      0.788260637     -0.560310652
H       -5.013618852      1.685786382      0.899571307
C       -2.677553733     -4.023636080      0.023141087
H       -3.425607537     -3.894779663     -0.761326882
H       -2.189241670     -4.984275704     -0.139560360
H       -3.217020640     -4.082790632      0.973387487
C        2.884369240     -3.821246415      0.115046532
H        2.757282616     -4.255436367      1.112588566
H        2.418349033     -4.513548209     -0.589619072
H        3.952003296     -3.785672176     -0.105836309
C        4.533328666      1.594987468     -0.054677568
H        4.972453185      1.305079229      0.905710865
H        5.011390008      0.972687406     -0.814635403
H        4.803902294      2.632781469     -0.250562333
C       -0.047939211      4.826351802     -0.047871358
H       -0.177787850      5.281316743      0.939733597
H        0.987837074      4.988355967     -0.347007445
H       -0.674494243      5.384445349     -0.743312745
C       -2.786385065      3.971666731      0.091090440
H       -3.231983649      4.192127688     -0.885373622
H       -3.593950042      3.649196351      0.746893335
H       -2.405158823      4.908704607      0.490207708
C       -4.619310046     -1.444495060      0.075434868
H       -5.026577988     -1.634656327     -0.923824254
H       -4.505958090     -2.407028318      0.565697789
H       -5.372306220     -0.891713989      0.633780997

51
C20H3(CH3)7-anion-btb-TS
C       -3.303082626     -0.733673442      0.003394846
C       -1.706781337      2.923632256     -0.008000009
C        2.197896789      2.513468138     -0.072641337
C        3.048761970     -1.306531663      0.037010781
C       -0.330691360     -3.310199034      0.018941954
H        2.699037318      3.479405883     -0.081156586
H        4.123740833     -1.465522075      0.080206852
H       -0.155703549     -4.384217791      0.024909984
C       -2.090445478      1.496390995     -0.038244875
C        0.757476863      2.447090459     -0.074516200
C        2.518887880      0.023793225     -0.023740665
C        0.810505300     -2.403779300      0.017856292
C       -2.090274117     -1.501557030     -0.015543739
C       -0.979776623      0.700682604     -0.075663784
C        0.333829094      1.139067714     -0.082906390
C        1.153075497      0.027588938     -0.061961332
C        0.346509155     -1.111144143     -0.048693395
C       -0.970318324     -0.701370032     -0.061722365
C       -3.311931640      0.710162277     -0.023438698
C       -0.356128810      3.359486849     -0.051787913
C        3.041732508      1.391247474     -0.053582772
C        2.235841172     -2.484377441      0.064025119
C       -1.671461886     -2.922384590     -0.004027241
C       -4.656674644      1.395650722     -0.041904401
H       -4.601927645      2.363046290     -0.536220247
H       -5.403052482      0.812542730     -0.583729605
H       -5.066480596      1.571333649      0.963412393
C       -2.684067525     -4.033566862     -0.043859142
H       -3.395684288     -3.902178662     -0.863942418
H       -2.193095115     -4.998671310     -0.180812258
H       -3.274470807     -4.087123849      0.877379794
C        2.932628399     -3.812018838      0.183544279
H        3.229666531     -4.036364134      1.216079558
H        2.291570762     -4.629926714     -0.154530603
H        3.844439722     -3.840565684     -0.419902909
C        4.527704130      1.579875438     -0.064616386
H        4.981740244      1.272062604      0.886410382
H        4.994342872      0.957337453     -0.835436452
H        4.809777923      2.618034314     -0.253731761
C       -0.041406614      4.833005909     -0.069939898
H       -0.209714306      5.311716569      0.902500728
H        1.005731089      4.989588671     -0.333728319
H       -0.643462744      5.379951684     -0.798556588
C       -2.778910320      3.977538060      0.092848316
H       -3.263899301      4.185097521     -0.870629271
H       -3.567922715      3.671436745      0.781623851
H       -2.387315911      4.924360647      0.462755010
C       -4.641910352     -1.425844004      0.049223189
H       -5.129775260     -1.460995699     -0.934494917
H       -4.550751318     -2.449906961      0.400297997
H       -5.338347356     -0.920547561      0.721969150

54
C20H2(CH3)8-btb-TS
C       -3.328727016     -0.723976749      0.017448693
C       -1.723408402      2.912083155     -0.027586873
C        2.185480424      2.484680767     -0.027484654
C        3.021685563     -1.323987011      0.056263528
C       -0.350292354     -3.359548763     -0.031176275
H        2.675100644      3.453429981     -0.041053905
H        4.095384338     -1.476573620      0.109123139
C       -2.096492054      1.485795276     -0.008339179
C        0.736080600      2.406943404     -0.026590665
C        2.495827446      0.018500839      0.010131869
C        0.771338780     -2.417889309      0.004892096
C       -2.082187511     -1.511529048     -0.023242562
C       -1.001298069      0.685230512     -0.021257805
C        0.316295841      1.118492787     -0.020572880
C        1.139586615      0.004208014     -0.009263643
C        0.337978141     -1.130655649     -0.012712229
C       -0.990767597     -0.708768414     -0.022133586
C       -3.333883227      0.690478850      0.030590467
C       -0.377671153      3.340161176     -0.043339912
C        3.029470898      1.372592593     -0.011943383
C        2.239302533     -2.484143565      0.058360937
C       -1.699028296     -2.936240913     -0.054997750
C       -4.633527370      1.449703552      0.098047738
H       -4.921022606      1.839280977     -0.883591031
H       -5.468092503      0.858999092      0.461285622
H       -4.540619202      2.305095253      0.763781771
C       -2.793080262     -3.968991407     -0.121566647
H       -3.603829088     -3.637757990     -0.766838169
H       -2.451643551     -4.922353375     -0.512535772
H       -3.224967110     -4.166312251      0.865056869
C        2.982668553     -3.789855414      0.133337170
H        2.541095726     -4.468298395      0.863612809
H        2.987089777     -4.311388890     -0.828731152
H        4.021527695     -3.624446632      0.420202662
C        4.514743267      1.565063377     -0.024712223
H        4.959125836      1.271348561      0.932056810
H        4.981698271      0.938736533     -0.788454365
H        4.791507408      2.600699755     -0.222679566
C       -0.032690308      4.804653113     -0.074379510
H       -0.229376116      5.294227036      0.884769127
H        1.024919605      4.941681415     -0.300121147
H       -0.593083182      5.353117921     -0.831672525
C       -2.794928224      3.969106097     -0.025338057
H       -3.618268908      3.712291793     -0.689629025
H       -3.220219000      4.105366005      0.975068369
H       -2.415682945      4.937141020     -0.341135181
C       -4.631966004     -1.480017828      0.057296140
H       -4.916574581     -1.841083461     -0.936213388
H       -4.555081223     -2.351339223      0.703395539
H       -5.463448949     -0.888818934      0.426831581
C       -0.000828644     -4.823642688     -0.032607552
H        0.193093769     -5.185573497      0.982461523
H       -0.773922245     -5.458688551     -0.454469433
H        0.902620968     -5.002097275     -0.611114414

54
C20H2(CH3)8-anion-btb-TS
C       -3.324907229     -0.746938967      0.012378889
C       -1.718395031      2.914581412     -0.022801346
C        2.184492689      2.497799450     -0.042234679
C        3.027120333     -1.313959791      0.051567015
C       -0.356844843     -3.365133365     -0.017776276
H        2.685557381      3.463800006     -0.040798547
H        4.100801769     -1.469848156      0.118459008
C       -2.101827867      1.484034943     -0.019201380
C        0.744336609      2.429748910     -0.050751154
C        2.499896281      0.011340765     -0.014101149
C        0.786145783     -2.429247168      0.005048490
C       -2.104058524     -1.516167217     -0.023583116
C       -0.995178988      0.685382551     -0.060792194
C        0.319611258      1.121436238     -0.071428219
C        1.134877388      0.009250719     -0.057374566
C        0.327914894     -1.133880213     -0.046807212
C       -0.987338255     -0.716614137     -0.052877674
C       -3.329403551      0.698433899      0.024323548
C       -0.363207618      3.346329147     -0.040469698
C        3.026243912      1.376581826     -0.030378989
C        2.221043460     -2.498891576      0.064151802
C       -1.700468853     -2.945211406     -0.039338567
C       -4.640802927      1.445594913      0.073812558
H       -4.974333228      1.784432112     -0.916230870
H       -5.458348693      0.861578671      0.491334459
H       -4.555450377      2.335105396      0.695812913
C       -2.795109121     -3.982298934     -0.088963256
H       -3.594238821     -3.668915256     -0.760097268
H       -2.451471330     -4.952253228     -0.438837443
H       -3.250697890     -4.141693959      0.895474383
C        2.990131595     -3.794173245      0.143438009
H        2.523422488     -4.517866460      0.813579056
H        3.096954820     -4.284759581     -0.832580657
H        3.999358040     -3.608678106      0.518743479
C        4.512690740      1.561062733     -0.039904152
H        4.967768141      1.233625222      0.903998864
H        4.976390672      0.952263162     -0.823456959
H        4.797591074      2.601909226     -0.208949167
C       -0.027734966      4.815702167     -0.044881457
H       -0.249192819      5.301217820      0.913100014
H        1.035759874      4.955633832     -0.245138503
H       -0.572517466      5.372900906     -0.810454980
C       -2.786015682      3.978707538      0.008955791
H       -3.621135496      3.736608435     -0.649000162
H       -3.207470110      4.115813783      1.014065004
H       -2.405863589      4.949577502     -0.304331723
C       -4.646745492     -1.480032989      0.027070885
H       -4.973922582     -1.773643150     -0.978739767
H       -4.586262759     -2.390138970      0.619615700
H       -5.455860659     -0.892138849      0.454563368
C        0.001182444     -4.829652217     -0.015996133
H        0.247111273     -5.181011616      0.993097820
H       -0.780487030     -5.481042956     -0.399536903
H        0.885903877     -5.001131774     -0.628246890

57
C20H(CH3)9-btb-TS
C       -3.277290642     -0.703218073      0.022397834
C       -1.686456359      2.898290031     -0.002723525
C        2.251034091      2.514528864      0.080946681
C        3.090972362     -1.358007247      0.034769950
C       -0.330809656     -3.347382436     -0.019384234
C       -2.031387898      1.485566336      0.028618219
C        0.788840008      2.422165536      0.049884517
C        2.554989026      0.005556906      0.053713838
C        0.803240322     -2.419495144     -0.001327602
C       -2.043360139     -1.499181374     -0.001981327
C       -0.935396010      0.689258172      0.057276319
C        0.381291427      1.125548916      0.070427127
C        1.197751291     -0.000181124      0.071477075
C        0.382792947     -1.128751576      0.051970797
C       -0.942225021     -0.701579654      0.048105784
C       -3.242156802      0.694537093      0.030842189
C       -0.350631055      3.345165303     -0.015754877
C        3.081559845      1.373399382      0.048713392
C        2.267243670     -2.501761963     -0.031599490
C       -1.673067931     -2.913166203     -0.052411066
H       -4.208185678      1.189610956      0.051327066
C       -4.634052213     -1.347045250      0.075287429
H       -4.908289812     -1.806362459     -0.879377561
H       -4.682525505     -2.130396098      0.833510616
H       -5.399722858     -0.609117684      0.314949389
C       -2.752939561     -3.958531711     -0.160666289
H       -2.468708850     -4.766652589     -0.834432059
H       -2.986661062     -4.415047782      0.808002304
H       -3.673205193     -3.532421536     -0.547992064
C       -0.078306904     -4.830210859      0.029725957
H        0.811282331     -5.054705124      0.613913438
H       -0.902599599     -5.367495061      0.493863755
H        0.069308538     -5.260358646     -0.967194247
C        2.939088377     -3.845470716     -0.169833972
H        3.171468397     -4.295273261      0.802506970
H        2.302650226     -4.543465343     -0.706376806
H        3.872834349     -3.781724382     -0.725881457
C        4.578718166     -1.571396925      0.123864863
H        5.046521476     -0.776482733      0.698148122
H        4.826196509     -2.505333155      0.626236152
H        5.061861113     -1.593478953     -0.859259268
C        4.568985338      1.593601127     -0.021445845
H        5.037276207      1.607076410      0.969279246
H        5.048426175      0.805177070     -0.595401315
H        4.821404996      2.532837269     -0.510617382
C        2.909012355      3.867652607      0.189311884
H        3.822130281      3.833146008      0.781624571
H        3.174635566      4.281405531     -0.790296273
H        2.248534156      4.581058845      0.674143784
C       -0.108239258      4.824075435     -0.139414787
H        0.072940138      5.293845174      0.833433747
H        0.761023366      5.029275879     -0.761930901
H       -0.952723945      5.337716707     -0.593946059
C       -2.816011915      3.891575948     -0.032173373
H       -2.945034136      4.341579652     -1.022482730
H       -3.755965199      3.406807253      0.229870927
H       -2.666206848      4.709922649      0.673227568

57
C20H(CH3)9-anion-btb-TS
C       -3.275018199     -0.722358800      0.008742116
C       -1.684926486      2.895511884      0.008473333
C        2.255158911      2.525162545      0.072997410
C        3.098853216     -1.339440374      0.048200842
C       -0.340456643     -3.349290477     -0.015165746
C       -2.032071571      1.486461393      0.027480606
C        0.792156210      2.448190063      0.052566258
C        2.567039168     -0.003052848      0.063469937
C        0.816409705     -2.425781058      0.002074515
C       -2.064900945     -1.506009041     -0.001631048
C       -0.929350456      0.687110494      0.059550371
C        0.388965017      1.128624378      0.074299375
C        1.197011524      0.009671942      0.077121360
C        0.374845568     -1.128209813      0.060390011
C       -0.939387342     -0.706748090      0.053530909
C       -3.242334582      0.696049245      0.019465283
C       -0.332363696      3.352435259     -0.001457514
C        3.082929287      1.383814424      0.049160932
C        2.250760809     -2.512744030     -0.028366277
C       -1.679928171     -2.916167384     -0.050205558
H       -4.211204643      1.189115950      0.025624718
C       -4.645275604     -1.348131755      0.036960482
H       -4.928810833     -1.788259698     -0.926566030
H       -4.721437441     -2.142816718      0.782799003
H       -5.399097145     -0.598084175      0.284653503
C       -2.760828610     -3.965773283     -0.155685452
H       -2.481582137     -4.774318086     -0.833439173
H       -2.995399143     -4.427084303      0.812105520
H       -3.681528635     -3.534663688     -0.538858174
C       -0.082256843     -4.832788264      0.043214301
H        0.786489603     -5.045274367      0.665639456
H       -0.918974578     -5.382723849      0.472161375
H        0.120587218     -5.267832562     -0.944166631
C        2.948214339     -3.844780104     -0.175907918
H        3.274035408     -4.273603652      0.782937422
H        2.302474975     -4.578418834     -0.652099001
H        3.843103212     -3.768800556     -0.798128424
C        4.583846435     -1.586987558      0.140645130
H        5.089082099     -0.762660426      0.637935769
H        4.807574077     -2.482252937      0.725682778
H        5.069892723     -1.726079078     -0.835798708
C        4.573208686      1.592747915     -0.034539443
H        5.066930357      1.556931291      0.945329284
H        5.028618988      0.815772367     -0.646258647
H        4.837431929      2.544767679     -0.494803804
C        2.920542749      3.880719956      0.152188813
H        3.840436526      3.858579102      0.736704922
H        3.176781979      4.282804010     -0.836414048
H        2.263380328      4.601653410      0.631881744
C       -0.120362992      4.841658126     -0.101199416
H       -0.006438305      5.320853272      0.879723117
H        0.771251602      5.079045582     -0.679687754
H       -0.955519102      5.334691053     -0.598828550
C       -2.815622778      3.889386157     -0.012216579
H       -2.975192600      4.341082231     -1.001457404
H       -3.748998223      3.398792912      0.269211056
H       -2.666891947      4.716189165      0.687426652

60
C20(CH3)10-btb-TS
C       -3.291769099     -0.717076516     -0.020506917
C       -1.699094839      2.897739042      0.040736224
C        2.240578615      2.513821467     -0.034035448
C        3.081237341     -1.357077181      0.055668820
C       -0.335977227     -3.355548712      0.000204826
C       -2.060484016      1.480349140     -0.006744475
C        0.776954801      2.418545012     -0.024927424
C        2.546598154      0.005174669     -0.020893919
C        0.792092945     -2.416798998      0.054614398
C       -2.051592196     -1.501960024     -0.004041607
C       -0.957243969      0.688504097     -0.007930314
C        0.364337531      1.124325828     -0.007122176
C        1.186496578      0.001127297      0.007814617
C        0.372206842     -1.126628255      0.021029543
C       -0.954248876     -0.702271593     -0.002319190
C       -3.292553877      0.693697373     -0.059972491
C       -0.361698194      3.340385113     -0.021538678
C        3.072175186      1.375198878     -0.086530654
C        2.251837026     -2.498610714      0.127460570
C       -1.680153908     -2.925969094     -0.028489537
C       -4.625919376     -1.419091302      0.020985813
H       -4.969584494     -1.719517567     -0.975180671
H       -4.575804962     -2.318529446      0.628741904
H       -5.401135722     -0.790849994      0.453924431
C       -2.790884712     -3.940423641     -0.101660440
H       -3.582668757     -3.604071771     -0.768616197
H       -2.464475146     -4.908817227     -0.467007708
H       -3.245024079     -4.108643531      0.880563979
C       -0.006942334     -4.823761313     -0.053839300
H        0.199125244     -5.227106826      0.943010942
H       -0.798921424     -5.429718298     -0.482434119
H        0.880781463     -4.996977137     -0.659267824
C        2.927932219     -3.829933683      0.343137074
H        3.822991250     -3.735528687      0.956929590
H        2.270138686     -4.527856195      0.851303183
H        3.238191939     -4.295897403     -0.599148750
C        4.566771384     -1.602256712      0.115757331
H        4.893705520     -1.843560028      1.133206140
H        4.864415962     -2.440407239     -0.516253414
H        5.135861860     -0.739432643     -0.205633385
C        4.551756114      1.590296824     -0.267615221
H        5.122030945      1.403898190      0.647743650
H        4.937502165      0.915894203     -1.031620859
H        4.787885983      2.594809690     -0.607973356
C        2.890741243      3.873397337      0.055922070
H        3.831151952      3.843110231      0.602219383
H        3.098161859      4.307731756     -0.928457799
H        2.248822807      4.568926573      0.588879392
C       -0.124507689      4.824741875     -0.108520419
H        0.024985527      5.284612425      0.874867910
H        0.758086627      5.042435057     -0.705134437
H       -0.957289027      5.339577840     -0.583679901
C       -2.777035079      3.934245135      0.231881041
H       -3.160132809      4.332992287     -0.714669597
H       -3.623122379      3.515904373      0.771834873
H       -2.419341475      4.781217546      0.815409494
C       -4.611003004      1.407438279     -0.233212107
H       -4.472821355      2.343935750     -0.767841410
H       -5.317263717      0.817223730     -0.813888045
H       -5.092762026      1.643940715      0.722290590

60
C20(CH3)10-anion-btb-TS
C       -3.288505192     -0.737932976     -0.039404463
C       -1.695915750      2.892542757      0.087678164
C        2.242576838      2.523736337     -0.072405811
C        3.087705404     -1.339816400      0.089129759
C       -0.343955865     -3.359601031      0.018755594
C       -2.059913030      1.478130867      0.010720211
C        0.782043202      2.445356577     -0.021252408
C        2.555653811     -0.003700339     -0.000781961
C        0.805443181     -2.425379500      0.083810183
C       -2.072790371     -1.509529304     -0.003970583
C       -0.948649528      0.685589446      0.005062757
C        0.371970630      1.127129730      0.009241212
C        1.184349643      0.009673657      0.025454635
C        0.363986150     -1.128540811      0.036767611
C       -0.950681925     -0.709673121      0.004566787
C       -3.284424815      0.696877691     -0.067314555
C       -0.344855641      3.346656619      0.007494932
C        3.070838629      1.381467345     -0.108063272
C        2.237772372     -2.511166263      0.164349603
C       -1.684878576     -2.931553815     -0.021755072
C       -4.640853747     -1.412235948     -0.061675982
H       -4.984179643     -1.643576733     -1.079130701
H       -4.633267101     -2.346306144      0.494560780
H       -5.408476677     -0.785690323      0.392978906
C       -2.796174985     -3.948603568     -0.102936492
H       -3.562763062     -3.626454759     -0.807725199
H       -2.465252216     -4.932102450     -0.424893066
H       -3.290461465     -4.080093170      0.866680197
C       -0.010252937     -4.828285795     -0.042187873
H        0.226824637     -5.235524729      0.947891250
H       -0.805243465     -5.443642272     -0.455384095
H        0.868870798     -4.990690594     -0.665934395
C        2.936002942     -3.833350872      0.383382526
H        3.788158520     -3.734526846      1.060230721
H        2.271941940     -4.567386392      0.830280018
H        3.333147783     -4.272839467     -0.542731200
C        4.570980260     -1.597965507      0.178953779
H        4.882259749     -1.890645718      1.191181939
H        4.889573220     -2.410491374     -0.481814867
H        5.154383737     -0.724302336     -0.088455385
C        4.546504600      1.577615083     -0.344307343
H        5.153217870      1.408780594      0.553642242
H        4.896993270      0.870897660     -1.098870883
H        4.786667014      2.568752252     -0.724133487
C        2.906565589      3.882958497     -0.070660197
H        3.866518098      3.875496637      0.444470526
H        3.082477134      4.270826879     -1.081877193
H        2.285814367      4.607717040      0.449074697
C       -0.146197462      4.841120270     -0.053306457
H       -0.031049833      5.300332892      0.937330993
H        0.736593372      5.099030951     -0.633582439
H       -0.989449333      5.336888403     -0.535416866
C       -2.766364393      3.922107993      0.358806403
H       -3.178205568      4.394282928     -0.545242267
H       -3.604364631      3.469991583      0.887916527
H       -2.396951008      4.731097914      0.992302501
C       -4.600325106      1.407392272     -0.276010393
H       -4.441443607      2.380737289     -0.736676372
H       -5.258669990      0.851202260     -0.946023870
H       -5.167217838      1.578094134      0.650639689

31
Cs(C20H10)
Cs      -0.000080000      0.172390000     -1.364027000
C       -0.711363000      0.628203000      1.687389000
C        0.709869000      0.629831000      1.687336000
C       -1.145773000     -0.685690000      1.475554000
C        1.147423000     -0.683026000      1.475611000
C        0.001751000     -1.495394000      1.323841000
C       -2.377188000     -1.004075000      0.887526000
C        2.379592000     -0.998546000      0.887625000
C       -3.248705000      0.135301000      0.735596000
C        3.248356000      0.142814000      0.735509000
H       -4.259373000     -0.015263000      0.367808000
H        4.259319000     -0.005382000      0.367584000
C       -2.825136000      1.428661000      0.951546000
C        2.821719000      1.435223000      0.951472000
H       -3.519219000      2.237085000      0.745163000
H        3.513875000      2.245279000      0.744959000
C       -1.456851000      1.749150000      1.329047000
C        1.452732000      1.752409000      1.328983000
C       -0.711310000      2.934694000      1.133456000
C        0.704332000      2.936391000      1.133470000
H       -1.222724000      3.856585000      0.877682000
H        1.213649000      3.859428000      0.877688000
C       -2.432297000     -2.286001000      0.286931000
C        2.437600000     -2.280469000      0.287033000
H       -3.360561000     -2.629411000     -0.159443000
H        3.366725000     -2.621768000     -0.159212000
C       -1.299154000     -3.098301000      0.150439000
C        1.306532000     -3.095324000      0.150564000
H       -1.400222000     -4.032220000     -0.391804000
H        1.409764000     -4.029060000     -0.391534000
C        0.003071000     -2.667548000      0.580105000

34
Cs(C20H9(CH3))
Cs      -0.220622000     -0.126846000     -1.361880000
C        1.057220000     -0.077578000      1.541705000
C       -0.127158000     -0.838734000      1.724298000
C        0.682508000      1.253422000      1.340257000
C       -1.228596000      0.029150000      1.650094000
C       -0.732213000      1.319751000      1.389381000
C        1.451245000      2.155073000      0.600463000
C       -2.508113000     -0.389793000      1.257672000
C        2.780010000      1.658235000      0.299128000
C       -2.642073000     -1.810418000      1.146604000
H        3.493390000      2.326414000     -0.175893000
H       -3.612641000     -2.237420000      0.911259000
C        3.172913000      0.353405000      0.503533000
C       -1.559308000     -2.670681000      1.236171000
H       -1.729561000     -3.729014000      1.068542000
C        2.233899000     -0.635194000      1.037898000
C       -0.201831000     -2.191590000      1.414649000
C        2.214354000     -2.038682000      0.887628000
C        1.037139000     -2.799199000      1.076391000
H        3.097230000     -2.559908000      0.534266000
H        1.073251000     -3.860257000      0.854498000
C        0.734192000      3.240797000      0.051444000
C       -3.332867000      0.657318000      0.749737000
H        1.260668000      4.003050000     -0.514245000
H       -4.359989000      0.441002000      0.471122000
C       -0.672546000      3.317413000      0.111535000
C       -2.847715000      1.936539000      0.502296000
H       -1.162648000      4.133644000     -0.408101000
H       -3.515663000      2.658340000      0.044273000
C       -1.459330000      2.288932000      0.710497000
C        4.543063000     -0.095187000      0.100961000
H        5.117038000      0.719020000     -0.341790000
H        5.097570000     -0.473449000      0.964695000
H        4.499183000     -0.914914000     -0.623372000

37
Cs(C20H8(CH3)2)
Cs       0.378504000     -0.090947000     -1.340323000
C        1.195856000      0.161462000      1.694598000
C        0.157593000     -0.806494000      1.720348000
C        0.613737000      1.406671000      1.441079000
C       -1.063568000     -0.153711000      1.495712000
C       -0.784664000      1.210816000      1.301609000
C        1.288374000      2.459534000      0.814676000
C       -2.184377000     -0.781674000      0.938354000
C        2.712692000      2.218479000      0.676270000
C       -2.062773000     -2.212609000      0.808374000
H        3.348320000      3.009392000      0.289466000
C        3.284048000      0.992899000      0.923864000
C       -0.846842000     -2.844808000      1.035949000
H       -0.795234000     -3.913570000      0.850376000
C        2.507633000     -0.162637000      1.342098000
C        0.367876000     -2.138240000      1.389858000
C        2.763253000     -1.541757000      1.176109000
C        1.730144000     -2.504654000      1.204744000
H        3.764875000     -1.877548000      0.927744000
C        0.458979000      3.413896000      0.189570000
C       -3.115836000      0.120058000      0.344696000
H       -4.050474000     -0.263610000     -0.054008000
C       -0.935450000      3.231232000      0.067881000
C       -2.867188000      1.480211000      0.161174000
H       -1.495329000      3.970926000     -0.492230000
C       -1.586634000      2.053531000      0.544606000
C       -3.242182000     -3.019389000      0.353110000
H       -2.976522000     -4.066705000      0.209045000
H       -4.051330000     -2.973403000      1.087215000
H       -3.651250000     -2.640960000     -0.588234000
C       -3.868741000      2.339988000     -0.544298000
H       -4.748140000      1.766627000     -0.840092000
H       -4.204401000      3.165541000      0.091354000
H       -3.446133000      2.797242000     -1.446230000
H        4.343756000      0.872339000      0.720666000
H        1.984324000     -3.534578000      0.978030000
H        0.902324000      4.279101000     -0.293137000

40
Cs(C20H7(CH3)3)
Cs       0.108062000     -0.366676000      1.335995000
C       -0.346865000     -1.102439000     -1.685646000
C        0.918281000     -0.484816000     -1.717258000
C       -1.329699000     -0.102342000     -1.478632000
C        0.723217000      0.886549000     -1.494907000
C       -0.668429000      1.122672000     -1.355955000
C       -2.570125000     -0.376542000     -0.892419000
C        1.670868000      1.711183000     -0.905056000
C       -2.834836000     -1.747822000     -0.676627000
C        2.988889000      1.096307000     -0.755557000
H       -3.787439000     -2.057968000     -0.260442000
C       -1.860480000     -2.743501000     -0.883764000
C        3.158406000     -0.263996000     -0.960122000
H        4.136929000     -0.682483000     -0.738758000
C       -0.532604000     -2.425528000     -1.308540000
C        2.098342000     -1.147068000     -1.357126000
C        0.695558000     -3.168837000     -1.157685000
C        1.944472000     -2.547553000     -1.161093000
H        0.650656000     -4.227996000     -0.927890000
C       -3.240823000      0.803852000     -0.361113000
C        1.154339000      2.899460000     -0.325209000
H        1.833335000      3.620055000      0.118180000
C       -2.574269000      2.006433000     -0.251303000
C       -0.234584000      3.151101000     -0.183232000
H       -3.114378000      2.827336000      0.209982000
C       -1.183746000      2.198044000     -0.633435000
C        4.126087000      1.936857000     -0.266109000
H        5.035097000      1.347577000     -0.141627000
H        4.342795000      2.751862000     -0.963433000
H        3.893241000      2.407695000      0.695552000
C       -0.678800000      4.395700000      0.526538000
H        0.148258000      4.861100000      1.064910000
H       -1.070944000      5.137918000     -0.176234000
H       -1.475265000      4.192578000      1.247514000
C       -4.647836000      0.679046000      0.136796000
H       -5.004714000      1.615519000      0.566082000
H       -5.324030000      0.395104000     -0.674459000
H       -4.733613000     -0.099538000      0.900910000
H       -2.106873000     -3.764273000     -0.612394000
H        2.814274000     -3.154931000     -0.928828000

43
Cs(C20H6(CH3)4)
Cs      -0.038881000      0.192978000      1.365340000
C       -0.281247000      1.237062000     -1.592565000
C       -1.039570000      0.063329000     -1.630844000
C        1.089547000      0.874511000     -1.491757000
C       -0.143137000     -1.027032000     -1.544707000
C        1.172122000     -0.523574000     -1.480747000
C        2.037575000      1.705557000     -0.904629000
C       -0.495092000     -2.257899000     -1.015303000
C        1.575072000      3.000647000     -0.561816000
C       -1.899789000     -2.428251000     -0.743068000
H        2.256830000      3.724618000     -0.130281000
C        0.205768000      3.354622000     -0.647986000
C       -2.774533000     -1.327846000     -0.815815000
H       -3.799386000     -1.496009000     -0.498751000
C       -0.774556000      2.439680000     -1.093145000
C       -2.360130000     -0.023536000     -1.181461000
C       -2.210430000      2.418359000     -0.870519000
C       -2.972598000      1.267556000     -0.903005000
H       -2.708412000      3.340790000     -0.585063000
C        3.264483000      1.015126000     -0.508547000
C        0.626817000     -3.060307000     -0.600745000
H        0.455688000     -4.070988000     -0.245878000
C        3.325047000     -0.367713000     -0.498202000
C        1.937898000     -2.568416000     -0.521625000
H        4.237801000     -0.814295000     -0.114471000
C        2.231193000     -1.219953000     -0.885306000
C       -4.433518000      1.328965000     -0.576787000
H       -4.741580000      2.339731000     -0.308671000
H       -5.035158000      1.003963000     -1.430213000
H       -4.686099000      0.664359000      0.254792000
C       -2.402517000     -3.752294000     -0.255797000
H       -3.464238000     -3.707657000     -0.009450000
H       -2.268580000     -4.535607000     -1.008724000
H       -1.864746000     -4.087980000      0.638596000
C        3.020362000     -3.457310000      0.016697000
H        2.608551000     -4.376670000      0.433929000
H        3.727598000     -3.735453000     -0.770212000
H        3.600148000     -2.962164000      0.800216000
C        4.419681000      1.827632000     -0.014725000
H        5.250270000      1.194343000      0.298232000
H        4.783355000      2.506513000     -0.792035000
H        4.133345000      2.456686000      0.835442000
H       -0.093641000      4.327357000     -0.271913000

46
Cs(C20H5(CH3)5)
Cs       0.016847000     -0.027452000     -1.349013000
C        1.078499000      0.575745000      1.563569000
C        0.667567000     -0.759373000      1.640472000
C       -0.083711000      1.373959000      1.468466000
C       -0.752114000     -0.787586000      1.607697000
C       -1.214131000      0.530539000      1.516944000
C       -0.084296000      2.610623000      0.844623000
C       -1.472368000     -1.875681000      1.128124000
C        1.217238000      3.095290000      0.489205000
C       -0.713370000     -3.044584000      0.839065000
H        1.319074000      4.084008000      0.054666000
C        2.381385000      2.303968000      0.562977000
C        0.705048000     -3.001523000      0.876766000
H        1.232418000     -3.895070000      0.558792000
C        2.313835000      0.963399000      1.033089000
C        1.433361000     -1.831946000      1.195083000
C        3.206638000     -0.152225000      0.809132000
C        2.818821000     -1.475455000      0.886397000
H        4.229964000      0.040650000      0.500510000
C       -1.391498000      3.085441000      0.438939000
C       -2.839124000     -1.538883000      0.766243000
H       -3.523025000     -2.333980000      0.487469000
C       -2.499798000      2.228923000      0.479348000
C       -3.306426000     -0.238655000      0.660444000
H       -3.428974000      2.611946000      0.067506000
C       -2.438167000      0.885660000      0.938650000
C        3.681036000      2.875703000      0.076750000
H        3.524460000      3.799374000     -0.482049000
H        4.347323000      3.104988000      0.913975000
H        4.217991000      2.178152000     -0.571324000
C        3.788184000     -2.567963000      0.560923000
H        4.768221000     -2.169415000      0.297542000
H        3.912712000     -3.246897000      1.409730000
H        3.433516000     -3.180211000     -0.275155000
C       -1.398749000     -4.298817000      0.385087000
H       -0.677204000     -5.040391000      0.039179000
H       -1.980023000     -4.757113000      1.191647000
H       -2.099378000     -4.109362000     -0.434962000
C       -4.707139000      0.010534000      0.188515000
H       -5.216534000     -0.920706000     -0.060557000
H       -5.291301000      0.522124000      0.958392000
H       -4.723835000      0.653436000     -0.696398000
C       -1.524186000      4.458643000     -0.142469000
H       -2.545642000      4.654777000     -0.470675000
H       -1.253073000      5.230634000      0.584952000
H       -0.861595000      4.601059000     -1.004256000

49
Cs(C20H4(CH3)6)
Cs       0.190028000      0.005602000     -1.379371000
C        0.366641000     -1.162015000      1.530823000
C       -0.833177000     -0.402656000      1.565702000
C        1.457334000     -0.280706000      1.506857000
C       -0.472962000      0.947587000      1.551997000
C        0.939339000      1.025089000      1.494908000
C        2.699522000     -0.621351000      0.956179000
C       -1.291810000      1.955563000      1.046805000
C        2.816849000     -2.012063000      0.626407000
C       -2.670203000      1.534669000      0.838500000
H        3.767870000     -2.396339000      0.268669000
C        1.753456000     -2.903446000      0.658508000
C       -3.048294000      0.199204000      0.897759000
C        0.412462000     -2.445044000      1.010258000
C       -2.062634000     -0.877750000      1.098947000
C       -0.851576000     -2.992491000      0.681721000
C       -2.064083000     -2.249068000      0.709915000
H       -0.911499000     -4.005785000      0.299607000
C        3.508503000      0.493914000      0.566039000
C       -0.604445000      3.120869000      0.631159000
H       -1.161401000      3.974899000      0.259253000
C        2.985220000      1.790098000      0.572237000
C        0.802485000      3.218425000      0.575850000
H        3.626526000      2.584890000      0.206407000
C        1.618872000      2.092969000      0.930677000
C        1.940442000     -4.323037000      0.224149000
H        2.974016000     -4.521739000     -0.061396000
H        1.670022000     -5.019971000      1.023491000
H        1.300016000     -4.570904000     -0.630007000
C       -3.292173000     -2.970502000      0.222575000
H       -3.015755000     -3.931608000     -0.213387000
H       -3.997304000     -3.178355000      1.033062000
H       -3.838884000     -2.409403000     -0.537600000
C       -3.695031000      2.591380000      0.533703000
H       -4.339195000      2.323145000     -0.306381000
H       -4.349182000      2.766982000      1.394163000
H       -3.218929000      3.542288000      0.299565000
C        1.440305000      4.459937000      0.031204000
H        0.689357000      5.187364000     -0.280291000
H        2.081583000      4.943788000      0.774833000
H        2.077298000      4.246562000     -0.834961000
C        4.910645000      0.270534000      0.080171000
H        5.352552000      1.193004000     -0.297518000
H        5.549373000     -0.101873000      0.886001000
H        4.949319000     -0.473529000     -0.720454000
C       -4.506908000     -0.136114000      0.736500000
H       -4.751853000     -1.072390000      1.232229000
H       -5.138740000      0.638284000      1.172396000
H       -4.807287000     -0.235745000     -0.313072000

52
Cs(C20H3(CH3)7)
Cs      -0.398664000     -0.022047000     -1.370323000
C        0.580997000      1.021985000      1.447983000
C        0.856821000     -0.349067000      1.510949000
C       -0.826753000      1.174059000      1.485418000
C       -0.376273000     -1.036262000      1.590673000
C       -1.416237000     -0.096095000      1.601078000
C       -1.471499000      2.258935000      0.915376000
C       -0.538047000     -2.334229000      1.134787000
C       -0.598737000      3.277674000      0.445095000
C        0.657024000     -3.003042000      0.737713000
H       -1.017659000      4.177217000      0.007198000
C        0.814057000      3.146211000      0.403396000
C        1.902394000     -2.304022000      0.635706000
C        1.446329000      1.958838000      0.871247000
C        2.015819000     -0.930524000      0.996486000
C        2.809144000      1.428330000      0.720635000
C        3.080922000      0.067939000      0.789241000
C       -2.889891000      2.059411000      0.664088000
C       -1.926881000     -2.688292000      0.903921000
H       -2.179150000     -3.707830000      0.631613000
C       -3.452082000      0.787299000      0.770055000
C       -2.966475000     -1.765345000      0.898104000
H       -4.492504000      0.685341000      0.475153000
C       -2.714404000     -0.370988000      1.156268000
C        1.557102000      4.283859000     -0.245172000
H        0.857016000      4.949270000     -0.752274000
H        2.101496000      4.890673000      0.485044000
H        2.283773000      3.943350000     -0.985513000
C        4.517332000     -0.379194000      0.724818000
H        5.161344000      0.284269000      1.304545000
H        4.637343000     -1.379349000      1.132201000
H        4.919796000     -0.382971000     -0.294753000
C        0.572365000     -4.447848000      0.328072000
H        1.373219000     -5.042592000      0.773150000
H       -0.369144000     -4.887904000      0.655618000
H        0.636103000     -4.597239000     -0.756991000
C       -4.353888000     -2.219344000      0.553756000
H       -4.367829000     -3.267979000      0.255470000
H       -5.025692000     -2.102436000      1.408821000
H       -4.780077000     -1.629651000     -0.262729000
C       -3.710737000      3.210436000      0.172609000
H       -4.742671000      2.912793000     -0.017601000
H       -3.725431000      4.028115000      0.900005000
H       -3.305629000      3.631718000     -0.755155000
C        3.058247000     -3.053400000      0.025738000
H        3.727156000     -2.391759000     -0.520199000
H        3.661178000     -3.572980000      0.779679000
H        2.716842000     -3.814034000     -0.676041000
C        3.964570000      2.378894000      0.550594000
H        3.652606000      3.413279000      0.640247000
H        4.722610000      2.210097000      1.320073000
H        4.471546000      2.259262000     -0.412390000

55
Cs(C20H2(CH3)8)
Cs      -0.110792000      0.362110000     -1.434934000
C        0.664362000     -0.919032000      1.356461000
C       -0.721344000     -0.643075000      1.470557000
C        1.353984000      0.296558000      1.373245000
C       -0.882034000      0.743967000      1.561668000
C        0.395012000      1.325355000      1.478052000
C        2.640171000      0.474236000      0.858105000
C       -2.039252000      1.412973000      1.156288000
C        3.302507000     -0.796540000      0.563571000
C       -3.168500000      0.537890000      0.940028000
C        2.604482000     -2.001820000      0.502194000
C       -3.033863000     -0.851341000      0.922082000
C        1.167493000     -2.098704000      0.821679000
C       -1.709602000     -1.500094000      1.003118000
C        0.174494000     -3.086296000      0.540371000
C       -1.227254000     -2.767633000      0.556752000
C        2.958257000      1.826046000      0.521854000
C       -1.834446000      2.784297000      0.837340000
H       -2.680381000      3.407729000      0.562872000
C        1.972682000      2.837696000      0.601371000
C       -0.572055000      3.389620000      0.780340000
H        2.260329000      3.825203000      0.257174000
C        0.624189000      2.604931000      1.006960000
C        3.334389000     -3.225627000      0.018010000
H        4.288272000     -2.984024000     -0.442725000
H        3.531697000     -3.936921000      0.827135000
H        2.744893000     -3.754928000     -0.729847000
C       -2.169467000     -3.802842000     -0.002510000
H       -1.700211000     -4.389057000     -0.792823000
H       -2.515391000     -4.517272000      0.754676000
H       -3.054856000     -3.342929000     -0.432900000
C       -4.524173000      1.156989000      0.743625000
H       -5.080904000      0.699215000     -0.076726000
H       -5.139480000      1.052546000      1.643475000
H       -4.440891000      2.223577000      0.539681000
C       -0.441585000      4.821923000      0.364886000
H       -1.416096000      5.269283000      0.164647000
H        0.047820000      5.421251000      1.139401000
H        0.169318000      4.930077000     -0.539454000
C        4.296390000      2.254514000     -0.018451000
H        4.243254000      3.281087000     -0.382760000
H        5.076547000      2.225728000      0.747919000
H        4.637412000      1.627289000     -0.844090000
C       -4.291459000     -1.677425000      0.853018000
H       -4.648036000     -1.850737000     -0.169686000
H       -4.144393000     -2.651924000      1.314832000
H       -5.106910000     -1.187556000      1.386689000
C        0.540723000     -4.515641000      0.222969000
H        1.492239000     -4.787524000      0.669580000
H       -0.202197000     -5.201107000      0.632311000
H        0.606784000     -4.734028000     -0.850322000
C        4.794495000     -0.796425000      0.334595000
H        5.250076000      0.075282000      0.795240000
H        5.263835000     -1.672029000      0.782235000
H        5.071362000     -0.787493000     -0.725432000

58
Cs(C20H(CH3)9)
Cs      -0.047969000      0.228658000     -1.475269000
C       -0.114003000     -1.104774000      1.365129000
C       -1.028754000     -0.038920000      1.486097000
C        1.191167000     -0.575836000      1.316853000
C       -0.287452000      1.142647000      1.480279000
C        1.086300000      0.815018000      1.373538000
C        2.291449000     -1.265826000      0.807328000
C       -0.791979000      2.361924000      1.059851000
C        2.015079000     -2.640816000      0.504959000
C       -2.247141000      2.373438000      0.928790000
C        0.688848000     -3.150379000      0.475452000
C       -2.997961000      1.202622000      0.967272000
C       -0.455960000     -2.351916000      0.875785000
C       -2.368343000     -0.117536000      1.089285000
C       -1.888630000     -2.539060000      0.720982000
C       -2.790485000     -1.435839000      0.739592000
C        3.423763000     -0.388404000      0.524783000
C        0.191743000      3.293907000      0.663693000
H       -0.103795000      4.284455000      0.334772000
C        3.330237000      1.003406000      0.619558000
C        1.581779000      2.994891000      0.578270000
C        2.057798000      1.684637000      0.893328000
C        0.485104000     -4.532771000     -0.088522000
H        1.285343000     -4.816166000     -0.770431000
H        0.434324000     -5.309975000      0.683776000
H       -0.443175000     -4.588593000     -0.653100000
C       -4.211517000     -1.709409000      0.316297000
H       -4.271472000     -2.553030000     -0.370164000
H       -4.861571000     -1.944567000      1.167053000
H       -4.646987000     -0.852673000     -0.191434000
C       -2.924062000      3.702613000      0.741900000
H       -3.681252000      3.685566000     -0.044691000
H       -3.424182000      4.028671000      1.660489000
H       -2.199199000      4.475026000      0.488586000
C        2.463472000      4.095618000      0.052495000
H        1.853691000      4.905093000     -0.352136000
H        3.094344000      4.534273000      0.832438000
H        3.131319000      3.759096000     -0.742893000
C        4.728077000     -0.972350000      0.049139000
H        5.358375000     -0.229549000     -0.432943000
H        5.306431000     -1.408659000      0.870601000
H        4.558102000     -1.765812000     -0.676228000
C       -4.498559000      1.338352000      0.929362000
H       -4.980049000      0.511241000      1.445797000
H       -4.817010000      2.257542000      1.421118000
H       -4.901766000      1.370486000     -0.089369000
C       -2.475862000     -3.920803000      0.573865000
H       -1.820845000     -4.668480000      1.015249000
H       -3.429841000     -3.991760000      1.098730000
H       -2.666144000     -4.226873000     -0.462920000
C        3.135588000     -3.615059000      0.229861000
H        4.054616000     -3.298943000      0.714307000
H        2.893960000     -4.600420000      0.628372000
H        3.353798000     -3.749617000     -0.836260000
C        4.575604000      1.839459000      0.456057000
H        4.452852000      2.802248000      0.945343000
H        5.439122000      1.358752000      0.916198000
H        4.836928000      2.038947000     -0.589568000

61
Cs(C20(CH3)10)
Cs      -0.005563000     -0.008782000     -1.518280000
C        0.508916000     -0.982041000      1.393870000
C       -0.878017000     -0.711167000      1.386510000
C        1.198307000      0.234845000      1.363138000
C       -1.041916000      0.673063000      1.355020000
C        0.240877000      1.259089000      1.318322000
C        2.520905000      0.384947000      0.942270000
C       -2.194823000      1.311618000      0.906933000
C        3.194531000     -0.885154000      0.742450000
C       -3.324806000      0.380430000      0.778849000
C        2.516750000     -2.111210000      0.832636000
C       -3.152357000     -1.002052000      0.764129000
C        1.055990000     -2.184862000      0.983828000
C       -1.836506000     -1.633775000      0.980638000
C        0.094342000     -3.190610000      0.653453000
C       -1.320540000     -2.938313000      0.717629000
C        2.869428000      1.752281000      0.645957000
C       -2.004687000      2.672502000      0.534204000
C        1.893730000      2.769993000      0.538989000
C       -0.715643000      3.294269000      0.574348000
C        0.483595000      2.531569000      0.833615000
C        3.324300000     -3.386227000      0.849739000
H        4.255460000     -3.250462000      1.401222000
H        2.771745000     -4.176198000      1.354162000
H        3.595427000     -3.763171000     -0.143759000
C       -2.228894000     -4.125278000      0.506695000
H       -1.770971000     -5.034087000      0.897947000
H       -3.169582000     -4.001004000      1.034388000
H       -2.466751000     -4.323224000     -0.545990000
C       -4.727456000      0.940851000      0.742911000
H       -5.140863000      1.035671000     -0.267430000
H       -5.414301000      0.315140000      1.312484000
H       -4.749971000      1.928251000      1.197101000
C       -0.662769000      4.788515000      0.373071000
H       -1.537365000      5.267621000      0.815817000
H        0.207577000      5.216879000      0.863911000
H       -0.633260000      5.104595000     -0.677782000
C        4.315879000      2.151652000      0.472104000
H        4.489473000      3.157527000      0.853110000
H        4.969496000      1.487747000      1.030502000
H        4.651825000      2.143924000     -0.571490000
C        2.328167000      4.110828000      0.006582000
H        1.571185000      4.526350000     -0.655998000
H        2.497324000      4.851049000      0.797718000
H        3.247878000      4.043992000     -0.571049000
C        4.658403000     -0.925149000      0.386316000
H        5.300189000     -0.780394000      1.262514000
H        4.942263000     -1.871054000     -0.069233000
H        4.909966000     -0.141145000     -0.324882000
C        0.531853000     -4.528650000      0.113894000
H        1.491843000     -4.454397000     -0.391415000
H        0.638387000     -5.295142000      0.891700000
H       -0.178643000     -4.920698000     -0.614440000
C       -4.348347000     -1.867806000      0.470518000
H       -4.102780000     -2.623848000     -0.274391000
H       -4.699883000     -2.401430000      1.360140000
H       -5.186402000     -1.298377000      0.077943000
C       -3.142661000      3.504099000     -0.001981000
H       -3.876864000      2.889906000     -0.517179000
H       -3.674400000      4.050143000      0.786388000
H       -2.792619000      4.248016000     -0.717294000

73
Cs(18-crown-6)(C20H10)
Cs      -0.254397000      0.211363000      0.000000000
O       -3.393791000     -0.517418000     -0.000001000
O       -2.553954000      0.742679000     -2.401852000
O       -2.553951000      0.742677000      2.401848000
O       -0.138764000      2.253528000     -2.479254000
O       -0.138758000      2.253526000      2.479254000
O        0.645622000      3.416578000     -0.000001000
C        1.242518000     -2.786526000     -0.708942000
C        1.242526000     -2.786510000      0.708943000
C        2.267718000     -1.945812000     -1.143129000
C        2.267752000     -1.945801000      1.143077000
C        2.891140000     -1.409079000      0.000053000
C        2.284242000     -1.313275000     -2.387563000
C        2.284233000     -1.313303000      2.387569000
C        1.240522000     -1.787345000     -3.263522000
C        1.240532000     -1.787283000      3.263572000
H        1.205079000     -1.433331000     -4.290477000
H        1.205066000     -1.433285000      4.290435000
C        0.228377000     -2.626336000     -2.837950000
C        0.228364000     -2.626339000      2.837925000
H       -0.545575000     -2.891680000     -3.552377000
H       -0.545591000     -2.891649000      3.552372000
C        0.115130000     -3.087872000     -1.460949000
C        0.115119000     -3.087863000      1.460949000
C       -0.990719000     -3.556586000     -0.709081000
C       -0.990720000     -3.556590000      0.709074000
H       -1.905696000     -3.848297000     -1.214784000
H       -1.905691000     -3.848314000      1.214767000
C        3.134737000     -0.179540000     -2.448740000
C        3.134789000     -0.179526000      2.448771000
H        3.251015000      0.356351000     -3.386256000
H        3.251072000      0.356314000      3.386263000
C        3.773619000      0.343587000     -1.314825000
C        3.773627000      0.343536000      1.314838000
H        4.363028000      1.247145000     -1.434311000
H        4.363092000      1.247120000      1.434351000
C        3.581749000     -0.211934000      0.000003000
C       -4.171120000     -0.479833000     -1.169324000
C       -4.171118000     -0.479835000      1.169322000
H       -4.825691000     -1.361901000     -1.224043000
H       -4.825687000     -1.361902000      1.224041000
H       -4.807047000      0.416338000     -1.174215000
H       -4.807045000      0.416335000      1.174215000
C       -3.272669000     -0.466754000     -2.374606000
C       -3.272666000     -0.466757000      2.374601000
H       -3.894203000     -0.564307000     -3.276649000
H       -3.894197000     -0.564311000      3.276647000
H       -2.588247000     -1.325117000     -2.340660000
H       -2.588241000     -1.325120000      2.340655000
C       -1.759918000      0.883298000     -3.555754000
C       -1.759911000      0.883295000      3.555753000
H       -1.012561000      0.080543000     -3.611857000
H       -1.012556000      0.080540000      3.611851000
H       -2.385266000      0.828731000     -4.458940000
H       -2.385260000      0.828726000      4.458936000
C       -1.076989000      2.221898000     -3.524986000
C       -1.076985000      2.221894000      3.524986000
H       -1.825771000      3.014161000     -3.386595000
H       -1.825766000      3.014157000      3.386593000
H       -0.580085000      2.389232000     -4.491644000
H       -0.580082000      2.389228000      4.491642000
C        0.501510000      3.500184000     -2.365835000
C        0.501514000      3.500185000      2.365832000
H        1.092375000      3.710596000     -3.269015000
H        1.092377000      3.710600000      3.269013000
H       -0.244107000      4.299402000     -2.252857000
H       -0.244108000      4.299401000      2.252855000
C        1.418261000      3.495378000     -1.174539000
C        1.418264000      3.495381000      1.174536000
H        2.007689000      4.423835000     -1.182449000
H        2.007687000      4.423838000      1.182445000
H        2.117277000      2.650483000     -1.241481000
H        2.117280000      2.650489000      1.241478000

76
Cs(18-crown-6)(C20H9(CH3))
Cs      -0.260150000      0.219800000      0.046186000
O       -3.428237000     -0.460747000      0.068368000
O       -2.555780000      0.763771000     -2.352625000
O       -2.550775000      0.787828000      2.462314000
O       -0.123463000      2.236324000     -2.441344000
O       -0.126220000      2.281673000      2.518977000
O        0.644686000      3.433260000      0.024099000
C        1.243946000     -2.797443000     -0.767763000
C        1.215275000     -2.782931000      0.647862000
C        2.264939000     -1.945842000     -1.181347000
C        2.233370000     -1.935092000      1.101386000
C        2.868496000     -1.398894000     -0.028198000
C        2.291625000     -1.317134000     -2.422004000
C        2.219684000     -1.303465000      2.347706000
C        1.282234000     -1.838202000     -3.325437000
C        1.163114000     -1.761655000      3.197539000
H        1.283110000     -1.509528000     -4.362024000
H        1.099047000     -1.391956000      4.217595000
C        0.272878000     -2.698388000     -2.939336000
C        0.157462000     -2.613692000      2.754343000
H       -0.634272000     -2.870966000      3.451579000
C        0.138196000     -3.126534000     -1.544556000
C        0.080893000     -3.086535000      1.382354000
C       -0.974009000     -3.598501000     -0.809594000
C       -1.004718000     -3.584086000      0.606902000
H       -1.874474000     -3.917409000     -1.324300000
H       -1.926426000     -3.882684000      1.095382000
C        3.120861000     -0.173127000     -2.478739000
C        3.078114000     -0.163629000      2.416382000
H        3.233461000      0.368051000     -3.413255000
H        3.189118000      0.367676000      3.357355000
C        3.741681000      0.364822000     -1.330530000
C        3.726947000      0.355937000      1.299528000
H        4.313779000      1.280404000     -1.443910000
H        4.321186000      1.255252000      1.429629000
C        3.550141000     -0.195613000     -0.029918000
C       -4.207837000     -0.391545000     -1.098072000
C       -4.199054000     -0.399374000      1.241129000
H       -4.899474000     -1.245089000     -1.150048000
H       -4.877757000     -1.262691000      1.300955000
H       -4.805039000      0.530761000     -1.102868000
H       -4.808821000      0.514707000      1.247341000
C       -3.312468000     -0.420870000     -2.304796000
C       -3.294661000     -0.406028000      2.441709000
H       -3.936749000     -0.514234000     -3.205371000
H       -3.913655000     -0.488472000      3.347027000
H       -2.655775000     -1.299978000     -2.255459000
H       -2.629011000     -1.279001000      2.407335000
C       -1.739869000      0.847386000     -3.497282000
C       -1.740085000      0.911459000      3.606395000
H       -1.003026000      0.032473000     -3.510587000
H       -0.997954000      0.103104000      3.643844000
H       -2.349869000      0.766444000     -4.408692000
H       -2.352857000      0.852668000      4.517816000
C       -1.038514000      2.176646000     -3.505705000
C       -1.049911000      2.246204000      3.577583000
H       -1.778945000      2.983471000     -3.414938000
H       -1.796991000      3.042575000      3.455143000
H       -0.518582000      2.298373000     -4.467089000
H       -0.538878000      2.403845000      4.538489000
C        0.514101000      3.485539000     -2.344525000
C        0.499004000      3.534519000      2.390414000
H        1.111541000      3.681883000     -3.246451000
H        1.088508000      3.762977000      3.290114000
H       -0.233606000      4.285164000     -2.249524000
H       -0.256296000      4.323281000      2.268888000
C        1.423117000      3.500397000     -1.147719000
C        1.414839000      3.526858000      1.198740000
H        2.008567000      4.431296000     -1.164233000
H        1.998918000      4.458682000      1.199400000
H        2.125791000      2.657614000     -1.199551000
H        2.118653000      2.686869000      1.272414000
C       -0.730162000     -3.177054000     -3.943499000
H       -0.585124000     -2.702806000     -4.915116000
H       -0.654067000     -4.260088000     -4.080717000
H       -1.756857000     -2.980890000     -3.617995000

79
Cs(18-crown-6)(C20H8(CH3)2)
Cs       0.469611000      0.050340000      0.172804000
O        3.459208000      1.057084000     -0.508102000
O        3.394717000     -1.523510000      0.688672000
O        1.907918000      3.056583000      0.792005000
O        1.105788000     -2.386384000      2.146566000
O       -0.434826000      2.338495000      2.254533000
O       -0.414976000     -0.299972000      3.350104000
C       -0.825389000     -1.119061000     -2.757217000
C       -1.300196000      0.215164000     -2.694244000
C       -1.636443000     -1.901694000     -1.938529000
C       -2.405233000      0.247377000     -1.841791000
C       -2.605784000     -1.055117000     -1.358445000
C       -1.237642000     -3.105612000     -1.360339000
C       -2.837252000      1.383905000     -1.158979000
C        0.036020000     -3.565966000     -1.873663000
C       -2.162547000      2.594152000     -1.571823000
H        0.410796000     -4.539750000     -1.570246000
C        0.841748000     -2.791103000     -2.682104000
C       -1.064149000      2.548613000     -2.422933000
H       -0.577221000      3.492211000     -2.655456000
C        0.487603000     -1.436610000     -3.084138000
C       -0.497504000      1.315052000     -2.945639000
C        1.272711000     -0.336360000     -3.505747000
C        0.796802000      0.997706000     -3.443068000
H        2.302117000     -0.490452000     -3.814181000
C       -2.015166000     -3.501919000     -0.247098000
C       -3.674442000      1.093529000     -0.043538000
H       -4.120960000      1.908583000      0.519830000
C       -3.003421000     -2.669498000      0.316530000
C       -3.914712000     -0.202548000      0.430854000
H       -3.519567000     -3.027859000      1.200534000
C       -3.261531000     -1.348113000     -0.179127000
C        4.561775000      0.187439000     -0.469930000
C        3.832108000      2.409476000     -0.434559000
H        5.219114000      0.362239000     -1.334143000
H        4.445790000      2.686755000     -1.303978000
H        5.148301000      0.357638000      0.443582000
H        4.424949000      2.591708000      0.472538000
C        4.084619000     -1.237877000     -0.503666000
C        2.602336000      3.274086000     -0.411757000
H        4.957766000     -1.898120000     -0.609129000
H        2.911579000      4.326476000     -0.492083000
H        3.434895000     -1.394475000     -1.375577000
H        1.964592000      3.042150000     -1.275826000
C        2.991528000     -2.869601000      0.779461000
C        0.789390000      3.897928000      0.939293000
H        2.305059000     -3.124327000     -0.039042000
H        0.071886000      3.733205000      0.124632000
H        3.864307000     -3.535313000      0.710760000
H        1.097964000      4.953308000      0.911402000
C        2.318123000     -3.095324000      2.104196000
C        0.135411000      3.622983000      2.264473000
H        2.980514000     -2.763280000      2.915712000
H        0.882311000      3.700541000      3.066623000
H        2.137957000     -4.172686000      2.231526000
H       -0.637113000      4.384803000      2.444271000
C        0.448137000     -2.509588000      3.383209000
C       -1.011724000      1.992451000      3.489694000
H        0.160276000     -3.555673000      3.561459000
H       -1.854560000      2.660370000      3.719053000
H        1.114331000     -2.195222000      4.198563000
H       -0.270219000      2.090693000      4.294449000
C       -0.790052000     -1.657357000      3.387211000
C       -1.513432000      0.576510000      3.437912000
H       -1.359011000     -1.870973000      4.303825000
H       -2.090396000      0.375172000      4.352189000
H       -1.425353000     -1.914048000      2.528176000
H       -2.186461000      0.448973000      2.579453000
C       -2.626472000      3.913499000     -1.030151000
H       -1.984836000      4.732288000     -1.359059000
H       -3.646277000      4.133294000     -1.358431000
H       -2.643115000      3.908940000      0.064238000
C       -4.786124000     -0.414134000      1.630361000
H       -5.132208000      0.533695000      2.046506000
H       -5.670035000     -1.010939000      1.381885000
H       -4.263268000     -0.960390000      2.424666000
H        1.806215000     -3.197433000     -2.974267000
H        1.486512000      1.792733000     -3.707912000
H       -1.810194000     -4.447234000      0.246393000

82
Cs(18-crown-6)(C20H7(CH3)3)
Cs      -0.346883000      0.198561000      0.054655000
O       -3.513322000     -0.459725000      0.015263000
O       -2.601500000      0.794922000     -2.374203000
O       -2.673161000      0.774904000      2.432354000
O       -0.127336000      2.225125000     -2.422139000
O       -0.217629000      2.225981000      2.545535000
O        0.631155000      3.376659000      0.071858000
C        1.194633000     -2.723867000     -0.698060000
C        1.215552000     -2.731168000      0.703795000
C        2.248117000     -1.897193000     -1.155606000
C        2.254907000     -1.886158000      1.112556000
C        2.900190000     -1.382949000     -0.038761000
C        2.250220000     -1.294469000     -2.409957000
C        2.293860000     -1.234330000      2.329443000
C        1.195087000     -1.707789000     -3.256651000
C        1.252810000     -1.670399000      3.257280000
H        1.135059000     -1.333625000     -4.273803000
C        0.142107000     -2.535905000     -2.802626000
C        0.213527000     -2.491953000      2.829952000
H       -0.567959000     -2.716735000      3.552640000
C        0.067308000     -2.998845000     -1.451800000
C        0.094261000     -2.995802000      1.491509000
C       -1.039807000     -3.486143000     -0.654792000
C       -1.025769000     -3.463064000      0.739854000
H       -1.955312000     -3.799152000     -1.146774000
C        3.202514000     -0.192587000     -2.511352000
C        3.195652000     -0.132177000      2.376263000
H        3.338411000      0.409122000      3.306346000
C        3.850744000      0.297534000     -1.393669000
C        3.860216000      0.374969000      1.230629000
H        4.507513000      1.149365000     -1.546644000
C        3.642439000     -0.208754000     -0.046989000
C       -4.273696000     -0.376828000     -1.163367000
C       -4.303754000     -0.401596000      1.174851000
H       -4.964356000     -1.229740000     -1.235338000
H       -4.985412000     -1.263610000      1.219412000
H       -4.871211000      0.545496000     -1.164975000
H       -4.912358000      0.513411000      1.174698000
C       -3.362531000     -0.388405000     -2.359053000
C       -3.420944000     -0.415633000      2.391570000
H       -3.978811000     -0.459585000     -3.267266000
H       -4.056020000     -0.501751000      3.285351000
H       -2.708419000     -1.270054000     -2.325746000
H       -2.757071000     -1.290638000      2.364571000
C       -1.778279000      0.899395000     -3.512638000
C       -1.882597000      0.886163000      3.591784000
H       -1.056950000      0.072302000     -3.545287000
H       -1.153350000      0.067320000      3.643088000
H       -2.386799000      0.857691000     -4.427996000
H       -2.513342000      0.835069000      4.491319000
C       -1.052840000      2.215464000     -3.480583000
C       -1.170120000      2.209698000      3.578960000
H       -1.776867000      3.032858000     -3.357869000
H       -1.900001000      3.018445000      3.435845000
H       -0.537349000      2.359038000     -4.441381000
H       -0.682326000      2.359803000      4.553046000
C        0.539703000      3.456505000     -2.297555000
C        0.442443000      3.462883000      2.436234000
H        1.155356000      3.650661000     -3.187794000
H        1.020044000      3.670164000      3.348584000
H       -0.188748000      4.273572000     -2.201752000
H       -0.289228000      4.272139000      2.304947000
C        1.429937000      3.432722000     -1.086184000
C        1.381266000      3.437339000      1.262533000
H        2.042832000      4.345875000     -1.084263000
H        1.992432000      4.351399000      1.282675000
H        2.110021000      2.571255000     -1.136689000
H        2.058337000      2.576546000      1.342871000
C        1.274828000     -1.143190000      4.657933000
H        0.418370000     -1.494027000      5.236060000
H        2.182863000     -1.454363000      5.184190000
H        1.271686000     -0.046622000      4.671759000
C        4.763035000      1.564920000      1.381140000
H        4.578925000      2.091704000      2.319979000
H        5.817265000      1.268315000      1.377694000
H        4.638563000      2.282071000      0.564625000
C        3.416626000      0.458297000     -3.843139000
H        4.116479000      1.292138000     -3.774192000
H        3.809039000     -0.256405000     -4.572417000
H        2.473328000      0.836307000     -4.251226000
H       -0.666010000     -2.754856000     -3.493436000
H       -1.935365000     -3.758090000      1.255687000

85
Cs(18-crown-6)(C20H6(CH3)4)
Cs      -0.290602000      0.216042000      0.097668000
O       -3.457435000     -0.464195000      0.100885000
O       -2.544434000      0.727052000     -2.323326000
O       -2.648866000      0.895042000      2.475480000
O       -0.105868000      2.209288000     -2.418873000
O       -0.190965000      2.339596000      2.547858000
O        0.642554000      3.429603000      0.047121000
C        1.203428000     -2.762770000     -0.767056000
C        1.197492000     -2.780742000      0.624951000
C        2.237015000     -1.891578000     -1.190609000
C        2.223884000     -1.917867000      1.067081000
C        2.877518000     -1.389340000     -0.056310000
C        2.238589000     -1.267432000     -2.425199000
C        2.229700000     -1.302500000      2.301895000
C        1.206107000     -1.700503000     -3.302854000
C        1.192180000     -1.750950000      3.196727000
H        1.153775000     -1.311963000     -4.314369000
C        0.161881000     -2.558585000     -2.871640000
C        0.159380000     -2.597469000      2.733112000
H       -0.631698000     -2.832384000      3.440332000
C        0.092176000     -3.051455000     -1.546284000
C        0.083990000     -3.084799000      1.402277000
C       -1.001582000     -3.601372000     -0.761388000
C       -1.023309000     -3.626102000      0.621316000
H       -1.887571000     -3.966338000     -1.274960000
C        3.166416000     -0.141246000     -2.500041000
C        3.148917000     -0.190408000      2.378175000
H        3.301338000      0.312193000      3.328214000
C        3.796583000      0.345207000     -1.361413000
C        3.809590000      0.346195000      1.262858000
H        4.421474000      1.225127000     -1.491207000
C        3.606840000     -0.201483000     -0.044388000
C       -4.202389000     -0.440083000     -1.091445000
C       -4.265687000     -0.330641000      1.242402000
H       -4.875362000     -1.308438000     -1.140322000
H       -4.960931000     -1.178981000      1.322810000
H       -4.817227000      0.469514000     -1.133981000
H       -4.860647000      0.591056000      1.180114000
C       -3.276719000     -0.473606000     -2.275359000
C       -3.406549000     -0.289048000      2.474984000
H       -3.881450000     -0.590275000     -3.186678000
H       -4.059778000     -0.327524000      3.359142000
H       -2.602672000     -1.337981000     -2.206411000
H       -2.748014000     -1.167905000      2.506051000
C       -1.734375000      0.828637000     -3.472336000
C       -1.855963000      1.029797000      3.630581000
H       -0.994377000      0.018243000     -3.498573000
H       -1.131870000      0.207539000      3.699866000
H       -2.351602000      0.757545000     -4.379938000
H       -2.485232000      1.003066000      4.532249000
C       -1.038937000      2.160864000     -3.469874000
C       -1.136819000      2.348480000      3.587004000
H       -1.779278000      2.964683000     -3.355230000
H       -1.863341000      3.158257000      3.432511000
H       -0.533938000      2.298481000     -4.436981000
H       -0.642276000      2.515477000      4.554985000
C        0.536322000      3.456028000     -2.322808000
C        0.468922000      3.573251000      2.409000000
H        1.142742000      3.645247000     -3.220419000
H        1.052360000      3.799860000      3.313125000
H       -0.207800000      4.260003000     -2.238043000
H       -0.262944000      4.380015000      2.264834000
C        1.433707000      3.473461000     -1.116903000
C        1.399700000      3.521219000      1.230246000
H        2.031502000      4.396413000     -1.137697000
H        2.009974000      4.436015000      1.224187000
H        2.126180000      2.621474000     -1.152498000
H        2.078131000      2.663383000      1.327919000
C       -2.221523000     -4.177085000      1.332327000
H       -3.011652000     -4.449861000      0.631853000
H       -1.956366000     -5.068201000      1.908773000
H       -2.633944000     -3.457289000      2.045911000
C        1.168219000     -1.247113000      4.607675000
H        0.279839000     -1.591494000      5.140765000
H        2.041754000     -1.589964000      5.172689000
H        1.185320000     -0.151141000      4.650409000
C        4.718923000      1.525864000      1.451514000
H        4.574119000      1.992258000      2.427633000
H        5.768640000      1.224444000      1.381850000
H        4.562793000      2.289705000      0.684652000
C        3.350141000      0.550576000     -3.814374000
H        4.049094000      1.384551000     -3.735353000
H        3.728470000     -0.136945000     -4.577408000
H        2.396844000      0.939438000     -4.191647000
H       -0.635746000     -2.778455000     -3.575049000

88
Cs(18-crown-6)(C20H5(CH3)5)
Cs      -0.282283000      0.221553000      0.139497000
O       -3.458605000     -0.441291000      0.145783000
O       -2.525929000      0.721207000     -2.294265000
O       -2.651514000      0.922704000      2.510420000
O       -0.089681000      2.194135000     -2.392792000
O       -0.189764000      2.365181000      2.571122000
O        0.643206000      3.443563000      0.060167000
C        1.219336000     -2.779417000     -0.796368000
C        1.195261000     -2.778043000      0.595792000
C        2.244249000     -1.903291000     -1.205792000
C        2.218315000     -1.910374000      1.051308000
C        2.872911000     -1.385069000     -0.062495000
C        2.258375000     -1.288384000     -2.439543000
C        2.202949000     -1.295777000      2.289957000
C        1.249713000     -1.775285000     -3.336818000
C        1.162200000     -1.731903000      3.165974000
H        1.224368000     -1.417275000     -4.361574000
C        0.213795000     -2.651197000     -2.938839000
C        0.134539000     -2.595283000      2.692258000
H       -0.664096000     -2.832677000      3.389110000
C        0.125119000     -3.108252000     -1.592300000
C        0.081869000     -3.084626000      1.361952000
C       -0.968076000     -3.654520000     -0.813811000
C       -1.008796000     -3.658550000      0.569916000
H       -1.843369000     -4.047774000     -1.324120000
C        3.152654000     -0.148205000     -2.516648000
C        3.133040000     -0.180026000      2.364525000
H        3.293336000      0.315110000      3.317543000
C        3.771818000      0.358978000     -1.365538000
C        3.793587000      0.351849000      1.261850000
H        4.370512000      1.257377000     -1.492250000
C        3.591001000     -0.191798000     -0.063038000
C       -4.197926000     -0.413848000     -1.049706000
C       -4.271211000     -0.299752000      1.283221000
H       -4.884244000     -1.271840000     -1.094918000
H       -4.971223000     -1.144270000      1.362787000
H       -4.797786000      0.505160000     -1.102622000
H       -4.860599000      0.625134000      1.215397000
C       -3.266325000     -0.472925000     -2.227431000
C       -3.415575000     -0.257313000      2.517899000
H       -3.864191000     -0.604721000     -3.140965000
H       -4.071022000     -0.285896000      3.400856000
H       -2.599189000     -1.340343000     -2.134611000
H       -2.762461000     -1.140063000      2.556578000
C       -1.701188000      0.790896000     -3.434983000
C       -1.856768000      1.062486000      3.663229000
H       -0.959659000     -0.019386000     -3.430881000
H       -1.134493000      0.239388000      3.736762000
H       -2.305843000      0.694408000     -4.348614000
H       -2.484540000      1.043030000      4.566129000
C       -1.004641000      2.121968000     -3.457499000
C       -1.135943000      2.379877000      3.610263000
H       -1.745592000      2.929283000     -3.375308000
H       -1.862398000      3.188543000      3.450029000
H       -0.483295000      2.234119000     -4.419220000
H       -0.641219000      2.553606000      4.576923000
C        0.547658000      3.443981000     -2.310873000
C        0.461399000      3.602265000      2.420725000
H        1.158088000      3.622533000     -3.207935000
H        1.040898000      3.842277000      3.323963000
H       -0.199944000      4.246227000     -2.240962000
H       -0.276313000      4.401801000      2.266787000
C        1.439103000      3.479450000     -1.101252000
C        1.395520000      3.546800000      1.244856000
H        2.032244000      4.405185000     -1.129247000
H        2.002178000      4.464075000      1.234986000
H        2.135297000      2.630050000     -1.125321000
H        2.077694000      2.692920000      1.350853000
C       -0.800584000     -3.079232000     -3.959579000
H       -0.855313000     -2.375345000     -4.792916000
H       -0.547615000     -4.058629000     -4.378993000
H       -1.801510000     -3.173012000     -3.531325000
C       -2.208483000     -4.202113000      1.281560000
H       -2.971890000     -4.542890000      0.581034000
H       -1.934454000     -5.045387000      1.923113000
H       -2.660837000     -3.450483000      1.937478000
C        1.113700000     -1.232747000      4.579248000
H        0.176443000     -1.506933000      5.068002000
H        1.927393000     -1.649185000      5.182904000
H        1.215422000     -0.142965000      4.632490000
C        4.711009000      1.524522000      1.445897000
H        4.635231000      1.941242000      2.451364000
H        5.752137000      1.231268000      1.281321000
H        4.496757000      2.322194000      0.728463000
C        3.318834000      0.556310000     -3.826883000
H        3.991330000      1.411182000     -3.738803000
H        3.724079000     -0.109929000     -4.595487000
H        2.356835000      0.921227000     -4.207883000

91
Cs(18-crown-6)(C20H4(CH3)6)
Cs      -0.320837000      0.234000000      0.154384000
O       -3.530303000     -0.362831000      0.157852000
O       -2.549485000      0.722996000     -2.289794000
O       -2.700424000      0.985980000      2.523468000
O       -0.088884000      2.158552000     -2.388698000
O       -0.225432000      2.390641000      2.574662000
O        0.629559000      3.437985000      0.057779000
C        1.214641000     -2.726189000     -0.801471000
C        1.175341000     -2.726984000      0.614372000
C        2.247806000     -1.885856000     -1.218627000
C        2.185816000     -1.880215000      1.060097000
C        2.836890000     -1.345231000     -0.070534000
C        2.300251000     -1.288187000     -2.476245000
C        2.189911000     -1.248372000      2.296025000
C        1.299523000     -1.800364000     -3.371234000
C        1.177665000     -1.779178000      3.200243000
H        1.299534000     -1.485177000     -4.411740000
C        0.275066000     -2.656640000     -2.980371000
C        0.191122000     -2.668447000      2.775813000
C        0.129109000     -3.064280000     -1.582784000
C        0.052311000     -3.068516000      1.361185000
C       -0.977919000     -3.557610000     -0.843276000
C       -1.038480000     -3.562259000      0.581980000
H       -1.869118000     -3.892489000     -1.364958000
C        3.174256000     -0.156838000     -2.547321000
C        3.053129000     -0.123618000      2.362314000
H        3.179850000      0.410758000      3.299398000
C        3.781242000      0.359019000     -1.393271000
C        3.736852000      0.405818000      1.244118000
H        4.402026000      1.241217000     -1.518164000
C        3.546709000     -0.163560000     -0.065751000
C       -4.260277000     -0.347145000     -1.043306000
C       -4.345849000     -0.194509000      1.288480000
H       -4.963517000     -1.191956000     -1.075048000
H       -5.068915000     -1.019344000      1.367970000
H       -4.840213000      0.582679000     -1.123499000
H       -4.909241000      0.746046000      1.215698000
C       -3.316477000     -0.453711000     -2.208121000
C       -3.493291000     -0.174273000      2.526009000
H       -3.904636000     -0.593148000     -3.126849000
H       -4.149123000     -0.191008000      3.408755000
H       -2.671418000     -1.334234000     -2.082137000
H       -2.863772000     -1.073982000      2.558128000
C       -1.711634000      0.758121000     -3.421868000
C       -1.894857000      1.101166000      3.670646000
H       -0.984299000     -0.064682000     -3.396034000
H       -1.179924000      0.268764000      3.726592000
H       -2.307534000      0.654804000     -4.340410000
H       -2.513908000      1.076937000      4.579290000
C       -0.994082000      2.078358000     -3.461047000
C       -1.157210000      2.409791000      3.625082000
H       -1.724715000      2.896920000     -3.401643000
H       -1.875564000      3.229005000      3.482489000
H       -0.462120000      2.165649000     -4.419608000
H       -0.649139000      2.567003000      4.587719000
C        0.557462000      3.405171000     -2.315346000
C        0.437800000      3.620696000      2.417478000
H        1.179837000      3.567101000     -3.207261000
H        1.016578000      3.861814000      3.320905000
H       -0.184920000      4.213711000     -2.265224000
H       -0.291920000      4.425961000      2.255375000
C        1.436517000      3.450418000     -1.096833000
C        1.376277000      3.544098000      1.246654000
H        2.037280000      4.371097000     -1.132077000
H        1.993271000      4.454404000      1.230931000
H        2.127398000      2.596288000     -1.103195000
H        2.047107000      2.683128000      1.363873000
C       -0.733178000     -3.131521000     -3.980266000
H       -0.545727000     -2.713968000     -4.970790000
H       -0.716942000     -4.222873000     -4.066610000
H       -1.755775000     -2.865036000     -3.688849000
C       -2.324702000     -4.056385000      1.187345000
H       -3.098160000     -4.135905000      0.421569000
H       -2.214893000     -5.049621000      1.635725000
H       -2.705742000     -3.397606000      1.969894000
C        1.237630000     -1.351195000      4.640460000
H        0.251907000     -1.195121000      5.082570000
H        1.747574000     -2.101101000      5.255025000
H        1.799651000     -0.422787000      4.741263000
C        4.628130000      1.599107000      1.413447000
H        4.540307000      2.025822000      2.414708000
H        5.681346000      1.338732000      1.260044000
H        4.401533000      2.391120000      0.690401000
C        3.392417000      0.538493000     -3.859508000
H        4.061898000      1.392774000     -3.750115000
H        3.829390000     -0.136078000     -4.601159000
H        2.448563000      0.901930000     -4.278954000
C       -0.734533000     -3.257049000      3.809707000
H       -1.106587000     -4.227343000      3.487889000
H       -0.223356000     -3.405706000      4.761426000
H       -1.610513000     -2.629722000      4.016699000

94
Cs(18-crown-6)(C20H3(CH3)7)
Cs      -0.308916000      0.298027000      0.130011000
O       -3.486298000     -0.363267000      0.121923000
O       -2.544419000      0.808768000     -2.308150000
O       -2.645653000      0.972048000      2.497257000
O       -0.087741000      2.260396000     -2.393414000
O       -0.174996000      2.402537000      2.560359000
O        0.662492000      3.493939000      0.061989000
C        1.085962000     -2.713381000     -0.774246000
C        1.064917000     -2.717329000      0.618989000
C        2.140632000     -1.866536000     -1.188219000
C        2.104637000     -1.872889000      1.056405000
C        2.779035000     -1.363948000     -0.057491000
C        2.193681000     -1.278894000     -2.432630000
C        2.129096000     -1.271618000      2.290926000
C        1.188618000     -1.743396000     -3.321389000
C        1.108270000     -1.726910000      3.192099000
H        1.172103000     -1.385376000     -4.345791000
C        0.131536000     -2.616505000     -2.936175000
C        0.053673000     -2.594164000      2.762981000
C        0.021367000     -3.081331000     -1.585047000
C       -0.030927000     -3.065122000      1.405466000
C       -1.032626000     -3.753648000     -0.805857000
C       -1.067527000     -3.731956000      0.591401000
C        3.143170000     -0.173603000     -2.513030000
C        3.078440000     -0.182586000      2.371531000
H        3.248212000      0.308951000      3.324244000
C        3.763996000      0.322362000     -1.370519000
C        3.755269000      0.340914000      1.260591000
H        4.411103000      1.185334000     -1.505740000
C        3.543512000     -0.200174000     -0.050078000
C       -4.228576000     -0.314831000     -1.070660000
C       -4.288147000     -0.216834000      1.266225000
H       -4.927574000     -1.162295000     -1.121781000
H       -5.002345000     -1.049578000      1.344583000
H       -4.814654000      0.613402000     -1.115651000
H       -4.861592000      0.718752000      1.211704000
C       -3.296696000     -0.378198000     -2.247923000
C       -3.418595000     -0.203124000      2.491712000
H       -3.893222000     -0.501499000     -3.163561000
H       -4.062246000     -0.243274000      3.382626000
H       -2.637700000     -1.251913000     -2.155296000
H       -2.773714000     -1.091827000      2.502524000
C       -1.709293000      0.871327000     -3.442083000
C       -1.833822000      1.085068000      3.641577000
H       -0.974624000      0.054854000     -3.431801000
H       -1.108845000      0.261661000      3.684677000
H       -2.307521000      0.779506000     -4.360310000
H       -2.448386000      1.043865000      4.552664000
C       -1.001580000      2.196899000     -3.460016000
C       -1.111408000      2.402457000      3.608108000
H       -1.736392000      3.009866000     -3.378419000
H       -1.836964000      3.216003000      3.469755000
H       -0.477373000      2.306199000     -4.420475000
H       -0.607049000      2.556093000      4.573173000
C        0.563546000      3.502919000     -2.308842000
C        0.484660000      3.636457000      2.424180000
H        1.174913000      3.677415000     -3.206036000
H        1.067277000      3.861635000      3.329149000
H       -0.174402000      4.313812000     -2.235448000
H       -0.247496000      4.443151000      2.280616000
C        1.457169000      3.524803000     -1.100102000
C        1.417216000      3.586196000      1.246560000
H        2.060657000      4.443904000     -1.126025000
H        2.026498000      4.501702000      1.241888000
H        2.144298000      2.668103000     -1.127616000
H        2.096238000      2.728936000      1.344995000
C       -0.848176000     -2.958500000     -4.028898000
H       -0.650922000     -2.347511000     -4.911579000
H       -0.768170000     -4.003928000     -4.344490000
H       -1.890043000     -2.792329000     -3.745063000
C       -2.206586000     -4.434919000      1.280377000
H       -2.764694000     -5.082775000      0.611145000
H       -1.845287000     -5.053490000      2.103376000
H       -2.927664000     -3.724517000      1.698830000
C        1.196093000     -1.212098000      4.601407000
H        0.388913000     -1.549411000      5.246784000
H        2.135120000     -1.525539000      5.071248000
H        1.201642000     -0.114871000      4.622106000
C        4.697330000      1.493295000      1.456985000
H        4.570584000      1.950716000      2.439843000
H        5.738506000      1.165663000      1.376892000
H        4.556448000      2.270058000      0.699915000
C        3.370031000      0.482142000     -3.839278000
H        4.072454000      1.313494000     -3.762659000
H        3.765757000     -0.227605000     -4.572967000
H        2.431547000      0.866882000     -4.255754000
C       -0.957624000     -2.983601000      3.813443000
H       -1.795043000     -3.532967000      3.404269000
H       -0.502683000     -3.618054000      4.581672000
H       -1.369522000     -2.116594000      4.337769000
C       -2.093507000     -4.522908000     -1.557442000
H       -1.839849000     -4.609020000     -2.607692000
H       -2.190812000     -5.542725000     -1.179473000
H       -3.086027000     -4.063737000     -1.492821000

97
Cs(18-crown-6)(C20H2(CH3)8)
Cs      -0.303576000      0.336190000      0.224665000
O       -3.466957000     -0.361145000      0.229014000
O       -2.519309000      0.711232000     -2.244248000
O       -2.674375000      1.051316000      2.566739000
O       -0.097393000      2.202957000     -2.349907000
O       -0.230919000      2.511303000      2.601965000
O        0.609599000      3.534294000      0.070784000
C        1.096208000     -2.666548000     -0.844899000
C        1.077271000     -2.683410000      0.569185000
C        2.122357000     -1.820058000     -1.256057000
C        2.095807000     -1.849772000      1.023238000
C        2.728596000     -1.301924000     -0.100481000
C        2.234106000     -1.259780000     -2.524114000
C        2.118522000     -1.245660000      2.275487000
C        1.279837000     -1.849422000     -3.461212000
C        1.123860000     -1.788384000      3.176757000
C        0.224968000     -2.669605000     -3.044906000
C        0.135543000     -2.682042000      2.747800000
C        0.034795000     -3.067630000     -1.635673000
C       -0.026845000     -3.045775000      1.321160000
C       -1.047307000     -3.644779000     -0.895652000
C       -1.105467000     -3.568521000      0.542833000
C        3.116736000     -0.131972000     -2.575551000
C        3.000272000     -0.129455000      2.348670000
H        3.150540000      0.382778000      3.295078000
C        3.706044000      0.383364000     -1.397652000
C        3.681358000      0.402518000      1.240137000
H        4.323099000      1.269005000     -1.513406000
C        3.467567000     -0.141637000     -0.086947000
C       -4.191241000     -0.394711000     -0.975285000
C       -4.291030000     -0.192305000      1.353321000
H       -4.865575000     -1.263232000     -0.991830000
H       -4.991260000     -1.035148000      1.447339000
H       -4.801591000      0.513277000     -1.076846000
H       -4.879881000      0.730720000      1.259216000
C       -3.239199000     -0.493097000     -2.134289000
C       -3.444122000     -0.125083000      2.593308000
H       -3.817778000     -0.678965000     -3.050769000
H       -4.104684000     -0.131631000      3.472610000
H       -2.557838000     -1.341883000     -1.985332000
H       -2.796658000     -1.010672000      2.650814000
C       -1.673093000      0.744375000     -3.370016000
C       -1.880412000      1.210793000      3.716620000
H       -0.926525000     -0.060312000     -3.320678000
H       -1.149222000      0.394862000      3.798921000
H       -2.258519000      0.606768000     -4.290908000
H       -2.506284000      1.195339000      4.620688000
C       -0.987807000      2.080777000     -3.430012000
C       -1.169179000      2.533207000      3.646789000
H       -1.737964000      2.883007000     -3.395694000
H       -1.902838000      3.334684000      3.483237000
H       -0.446832000      2.160861000     -4.384147000
H       -0.669600000      2.720147000      4.608495000
C        0.533388000      3.458115000     -2.301738000
C        0.416386000      3.747403000      2.427321000
H        1.152746000      3.609648000     -3.197469000
H        0.991813000      4.008707000      3.327199000
H       -0.218224000      4.259033000     -2.265720000
H       -0.323098000      4.541196000      2.253133000
C        1.414270000      3.534501000     -1.085817000
C        1.355744000      3.665259000      1.257017000
H        2.005808000      4.460085000     -1.138035000
H        1.963199000      4.581544000      1.228477000
H        2.112147000      2.685841000     -1.079362000
H        2.036398000      2.813367000      1.385939000
C       -0.783601000     -3.110824000     -4.072770000
H       -0.740977000     -2.513895000     -4.980831000
H       -0.646005000     -4.158202000     -4.364528000
H       -1.797952000     -3.026156000     -3.683817000
C       -2.395718000     -3.996973000      1.192336000
H       -3.262187000     -3.722589000      0.587384000
H       -2.455144000     -5.081319000      1.350909000
H       -2.526182000     -3.528958000      2.164024000
C        1.204084000     -1.395521000      4.626705000
H        0.224661000     -1.230936000      5.080173000
H        1.703530000     -2.168772000      5.220767000
H        1.785275000     -0.481006000      4.744243000
C        4.598136000      1.574625000      1.412624000
H        4.555392000      1.972427000      2.428449000
H        5.639197000      1.300696000      1.208983000
H        4.359076000      2.390645000      0.720434000
C        3.406574000      0.629944000     -3.841126000
H        3.950010000      1.548138000     -3.612372000
H        4.025355000      0.058292000     -4.539532000
H        2.494637000      0.908386000     -4.374314000
C       -0.724199000     -3.336529000      3.799473000
H       -1.639963000     -2.779796000      4.036711000
H       -1.029798000     -4.332839000      3.482557000
H       -0.179115000     -3.451671000      4.736835000
C       -2.171665000     -4.383819000     -1.578916000
H       -1.850762000     -4.802330000     -2.528914000
H       -2.511053000     -5.221967000     -0.968696000
H       -3.061170000     -3.769046000     -1.775655000
C        1.454861000     -1.579673000     -4.936536000
H        2.476669000     -1.281822000     -5.151972000
H        1.251469000     -2.469121000     -5.532888000
H        0.799633000     -0.784174000     -5.312045000

100
Cs(18-crown-6)(C20H(CH3)9)
Cs      -0.406929000      0.325636000      0.195598000
O       -3.548538000     -0.358595000      0.128050000
O       -2.563157000      0.794239000     -2.296749000
O       -2.758273000      0.959138000      2.530091000
O       -0.097473000      2.234356000     -2.321405000
O       -0.301767000      2.396847000      2.633558000
O        0.589899000      3.493586000      0.147097000
C        1.066620000     -2.582236000     -0.818225000
C        1.071593000     -2.602655000      0.584936000
C        2.093656000     -1.728822000     -1.257047000
C        2.081666000     -1.744827000      1.004012000
C        2.718022000     -1.204244000     -0.133489000
C        2.189400000     -1.209800000     -2.540088000
C        2.140839000     -1.153873000      2.246141000
C        1.225487000     -1.769511000     -3.442116000
C        1.160713000     -1.706864000      3.181229000
C        0.146534000     -2.588196000     -2.988019000
C        0.162501000     -2.598851000      2.776260000
C        0.009452000     -2.992292000     -1.598999000
C       -0.012147000     -2.987637000      1.372187000
C       -1.044369000     -3.632618000     -0.816211000
C       -1.083675000     -3.552335000      0.606203000
C        3.164140000     -0.120523000     -2.615864000
C        3.038899000     -0.058994000      2.310307000
H        3.202400000      0.453864000      3.252657000
C        3.834801000      0.372026000     -1.489494000
C        3.730242000      0.471877000      1.181405000
C        3.521478000     -0.078196000     -0.125042000
C       -4.267277000     -0.325204000     -1.079864000
C       -4.373205000     -0.226849000      1.257380000
H       -4.959447000     -1.177860000     -1.136596000
H       -5.081855000     -1.065690000      1.316112000
H       -4.858601000      0.598593000     -1.144820000
H       -4.952503000      0.705101000      1.200229000
C       -3.312794000     -0.395295000     -2.239323000
C       -3.527863000     -0.217264000      2.500750000
H       -3.892462000     -0.528302000     -3.164347000
H       -4.189093000     -0.265773000      3.378256000
H       -2.652774000     -1.265766000     -2.127872000
H       -2.880822000     -1.104800000      2.516626000
C       -1.691833000      0.839804000     -3.403949000
C       -1.967321000      1.068688000      3.688824000
H       -0.963303000      0.018629000     -3.359315000
H       -1.240909000      0.245986000      3.741513000
H       -2.260479000      0.739033000     -4.339819000
H       -2.597298000      1.022391000      4.589027000
C       -0.977274000      2.162380000     -3.415386000
C       -1.247401000      2.388461000      3.671890000
H       -1.710524000      2.979324000     -3.366561000
H       -1.974676000      3.200342000      3.532193000
H       -0.422777000      2.258119000     -4.360218000
H       -0.753732000      2.537167000      4.643250000
C        0.560915000      3.472469000     -2.228005000
C        0.359897000      3.631388000      2.508067000
H        1.201278000      3.633713000     -3.107222000
H        0.924973000      3.857360000      3.423820000
H       -0.171853000      4.290172000     -2.184554000
H       -0.369630000      4.437734000      2.350020000
C        1.417547000      3.497299000     -0.992414000
C        1.317265000      3.578271000      1.350445000
H        2.036093000      4.406445000     -1.011847000
H        1.932312000      4.489918000      1.361426000
H        2.091347000      2.629721000     -0.989131000
H        1.987611000      2.715890000      1.461135000
C       -0.890392000     -2.988683000     -4.006787000
H       -1.013226000     -2.235986000     -4.786635000
H       -0.645220000     -3.929399000     -4.516799000
H       -1.865726000     -3.127216000     -3.547725000
C       -2.335623000     -4.054091000      1.280741000
H       -3.219939000     -3.884105000      0.665510000
H       -2.295087000     -5.129997000      1.489880000
H       -2.506053000     -3.553306000      2.229849000
C        1.281329000     -1.280013000      4.617687000
H        0.325475000     -1.246125000      5.141069000
H        1.939533000     -1.948557000      5.184821000
H        1.722981000     -0.283910000      4.676402000
C        4.631366000      1.648056000      1.450326000
H        4.476125000      2.019475000      2.465291000
H        5.691683000      1.385941000      1.369534000
H        4.460936000      2.482045000      0.765626000
C        3.408250000      0.564255000     -3.935819000
H        3.845540000      1.552589000     -3.812493000
H        4.076644000     -0.007767000     -4.588773000
H        2.471251000      0.695156000     -4.475831000
C       -0.691815000     -3.227767000      3.850801000
H       -0.997267000     -4.231361000      3.561441000
H       -0.142155000     -3.319128000      4.786973000
H       -1.604975000     -2.661894000      4.073072000
C       -2.118902000     -4.442356000     -1.497774000
H       -1.746868000     -4.872636000     -2.425825000
H       -2.439594000     -5.277628000     -0.874093000
H       -3.026250000     -3.873666000     -1.746135000
C        1.335680000     -1.544786000     -4.930549000
H        2.356457000     -1.311719000     -5.218177000
H        1.050279000     -2.441204000     -5.482212000
H        0.696837000     -0.732418000     -5.302335000
C        4.930987000      1.393167000     -1.675337000
H        5.645287000      1.332312000     -0.857804000
H        5.489394000      1.223876000     -2.595691000
H        4.567489000      2.428084000     -1.705905000

103
Cs(18-crown-6)(C20(CH3)10)
Cs      -0.434682000      0.360410000     -0.024560000
O       -3.555984000     -0.347539000     -0.028285000
O       -2.682520000      0.906433000     -2.441557000
O       -2.660335000      0.857962000      2.404907000
O       -0.226414000      2.363623000     -2.488314000
O       -0.201212000      2.296574000      2.479073000
O        0.557057000      3.517418000      0.012065000
C        1.049636000     -2.533750000     -0.687309000
C        1.053334000     -2.528948000      0.722273000
C        2.057344000     -1.679341000     -1.132317000
C        2.061354000     -1.671697000      1.140693000
C        2.675081000     -1.134449000     -0.004819000
C        2.154716000     -1.153408000     -2.415069000
C        2.162523000     -1.119929000      2.407388000
C        1.170840000     -1.723185000     -3.315116000
C        1.218759000     -1.752919000      3.341438000
C        0.188674000     -2.637558000     -2.880969000
C        0.177221000     -2.582425000      2.915290000
C       -0.006957000     -2.966882000     -1.458692000
C       -0.004965000     -2.967359000      1.501777000
C       -1.086715000     -3.523065000     -0.692705000
C       -1.057747000     -3.571993000      0.746760000
C        3.128372000     -0.088486000     -2.501806000
C        3.064104000     -0.017428000      2.481350000
C        3.729992000      0.483866000     -1.356508000
C        3.764790000      0.472595000      1.328592000
C        3.471713000     -0.011955000     -0.002466000
C       -4.329834000     -0.267994000     -1.198768000
C       -4.327323000     -0.269968000      1.143697000
H       -5.021120000     -1.120971000     -1.259488000
H       -5.033608000     -1.111346000      1.193849000
H       -4.925965000      0.654870000     -1.199067000
H       -4.907716000      0.663029000      1.157079000
C       -3.428465000     -0.285728000     -2.402119000
C       -3.425935000     -0.320885000      2.346075000
H       -4.048659000     -0.380150000     -3.305490000
H       -4.046414000     -0.420185000      3.248478000
H       -2.763426000     -1.158434000     -2.356988000
H       -2.775141000     -1.203516000      2.284635000
C       -1.837775000      0.985720000     -3.565439000
C       -1.820434000      0.911406000      3.534567000
H       -1.102555000      0.169337000     -3.555445000
H       -1.092446000      0.088295000      3.515689000
H       -2.424330000      0.901614000     -4.491814000
H       -2.413311000      0.818690000      4.456138000
C       -1.134222000      2.314468000     -3.559851000
C       -1.104065000      2.233294000      3.553663000
H       -1.875025000      3.120783000     -3.468541000
H       -1.836386000      3.049557000      3.483626000
H       -0.606788000      2.443412000     -4.516127000
H       -0.570731000      2.335556000      4.509974000
C        0.399138000      3.616131000     -2.356797000
C        0.453220000      3.537533000      2.385418000
H        0.986531000      3.846984000     -3.257224000
H        1.065291000      3.716068000      3.281163000
H       -0.354787000      4.405343000     -2.230044000
H       -0.283354000      4.349128000      2.306916000
C        1.320254000      3.598572000     -1.168785000
C        1.348571000      3.547718000      1.177428000
H        1.918821000      4.521064000     -1.173410000
H        1.957728000      4.463067000      1.200729000
H        2.010118000      2.747713000     -1.246748000
H        2.029248000      2.685665000      1.209403000
C       -0.624703000     -3.366149000     -3.924211000
H       -0.040315000     -3.549595000     -4.826129000
H       -0.930994000     -4.340890000     -3.548061000
H       -1.536771000     -2.841578000     -4.238884000
C       -2.185858000     -4.317699000      1.416012000
H       -2.494067000     -5.175538000      0.816913000
H       -1.885445000     -4.708402000      2.383637000
H       -3.088582000     -3.710542000      1.570546000
C        1.436475000     -1.566788000      4.825038000
H        0.829836000     -0.764245000      5.262723000
H        1.210166000     -2.477059000      5.379571000
H        2.477988000     -1.326808000      5.024459000
C        4.866248000      1.477100000      1.566356000
H        5.367039000      1.287904000      2.516889000
H        5.629726000      1.404685000      0.794856000
H        4.534220000      2.524779000      1.594275000
C        3.570389000      0.423731000     -3.851617000
H        4.623808000      0.702096000     -3.843707000
H        3.455856000     -0.341795000     -4.613571000
H        3.008424000      1.305480000     -4.184542000
C        4.620182000      1.685444000     -1.548562000
H        4.521829000      2.379997000     -0.716428000
H        5.682968000      1.420699000     -1.612727000
H        4.377400000      2.241975000     -2.453090000
C        1.147074000     -1.313509000     -4.766843000
H        1.900830000     -1.840659000     -5.362537000
H        0.181380000     -1.504253000     -5.231424000
H        1.347494000     -0.248397000     -4.872336000
C       -2.346466000     -4.010752000     -1.361202000
H       -2.473746000     -3.568271000     -2.345469000
H       -2.367712000     -5.099839000     -1.498670000
H       -3.234533000     -3.754017000     -0.779986000
C       -0.805882000     -3.075950000      3.945042000
H       -1.826186000     -3.017077000      3.568196000
H       -0.631559000     -4.124087000      4.213269000
H       -0.773647000     -2.495383000      4.864046000
C        3.258189000      0.744664000      3.768494000
H        2.355895000      0.727250000      4.376004000
H        4.072716000      0.347069000      4.386528000
H        3.493538000      1.792737000      3.580394000

