79
2alpha_iBu+
 C                 -2.50720700    0.68881200   -0.18284000
 C                 -1.84827800    1.89826600   -0.68487300
 H                 -2.58509600   -0.14696600    1.90532100
 C                 -1.18658800    2.57335200    0.42501500
 C                 -1.47034900    1.76068400    1.59332100
 C                 -2.23004900    0.61994800    1.21666600
 C                  1.82266600    1.83161200   -1.49461200
 C                  2.32593200    0.50400500   -1.32631900
 C                  2.56381000    0.27243300    0.07278400
 C                  2.02009700    1.42274000    0.78331300
 C                  1.56150900    2.41979500   -0.20026800
 C                 -3.13980200   -0.26268000   -1.07639800
 H                 -3.20342600   -0.87567000   -3.14854900
 C                 -2.78902800   -0.16616200   -2.42717600
 H                 -1.65015000    0.86911900   -3.95770100
 C                 -1.92125800    0.85546100   -2.89715600
 H                 -0.93519700    2.73886900   -2.50921700
 C                 -1.48562500    1.90511500   -2.07173600
 H                  1.65277600    2.26200300    2.78117100
 C                  2.03278200    1.41249400    2.21317800
 H                  2.67799800    0.35058200    3.96481600
 C                  2.62607500    0.34340300    2.87175800
 H                  3.74871100   -1.50792800    2.73126700
 C                  3.22771300   -0.73018100    2.16477800
 C                  3.22025300   -0.80032400    0.77072900
 H                  2.62614800   -0.15611000   -2.14237600
 Si                 0.28581800    3.79153100    0.21294900
 C                  0.74453200    4.80921600    1.74180100
 H                 -0.13041400    5.39235700    2.08413500
 H                  1.52718800    5.53027600    1.43773300
 H                  1.14010500    4.24331400    2.59990900
 C                 -0.03796500    5.07436300   -1.14373200
 H                 -0.49241200    4.70063600   -2.07572900
 H                  0.90122300    5.59741500   -1.40256000
 H                 -0.73188700    5.82784800   -0.72454200
 Zr                -0.00526600    0.54093600   -0.29787800
 C                  0.01383600   -1.65163400    0.12896200
 H                 -0.36561700   -1.67000500   -0.95259800
 H                  1.04248700   -2.05598700    0.05969600
 C                 -0.84210600   -2.59742800    0.98927100
 H                 -1.89397500   -2.25306300    0.96340400
 C                 -0.36212900   -2.55812600    2.45284400
 H                  0.68472500   -2.90603400    2.53419500
 H                 -0.40335500   -1.53309200    2.86425400
 H                 -0.98412400   -3.21379700    3.08824200
 C                 -0.81424300   -4.04399700    0.45139700
 H                  0.21588000   -4.44730500    0.46358000
 H                 -1.44821800   -4.70764000    1.06764300
 H                 -1.18322800   -4.09281200   -0.58906600
 C                  1.74058500    2.50094900   -2.84521000
 H                  2.75592900    2.83939900   -3.12500200
 H                  1.40318800    1.80449000   -3.63135200
 H                  1.09480000    3.39017600   -2.84787500
 C                 -1.17958000    2.08861900    3.03498800
 H                 -2.11510200    2.44490400    3.50585300
 H                 -0.84562900    1.20049400    3.59626300
 H                 -0.43449800    2.88647600    3.14819900
 C                 -4.07601500   -1.29105500   -0.58080900
 C                 -4.16517500   -2.56067000   -1.20152900
 C                 -4.94256300   -1.00620100    0.50231700
 C                 -5.08068000   -3.51413300   -0.74512800
 H                 -3.49119600   -2.81301500   -2.02620500
 C                 -5.86610600   -1.95847200    0.94666600
 H                 -4.91833400   -0.01640900    0.96824700
 C                 -5.93437900   -3.21690400    0.32931300
 H                 -5.12597100   -4.49563700   -1.22657800
 H                 -6.54096200   -1.71494000    1.77282300
 H                 -6.65252900   -3.96340900    0.68189500
 C                  3.89700100   -1.91211400    0.05284600
 C                  3.76739500   -3.24316800    0.51145200
 C                  4.72192900   -1.66581700   -1.06887700
 C                  4.42760800   -4.29336200   -0.13872600
 H                  3.12867800   -3.45630700    1.37509500
 C                  5.38746000   -2.71689800   -1.71208400
 H                  4.87968800   -0.63798500   -1.41078100
 C                  5.23819800   -4.03469100   -1.25406500
 H                  4.30714900   -5.31789800    0.22694700
 H                  6.03577000   -2.50376700   -2.56790200
 H                  5.75652300   -4.85499000   -1.75999400
79
2beta_iBu+
 C                  2.64465200    0.45131300    0.10615300
 C                  2.06236600    1.65835600    0.67725500
 H                  2.61757000   -0.27741400   -2.03630400
 C                  1.38072300    2.41116800   -0.37908000
 C                  1.60968500    1.65872400   -1.60221200
 C                  2.30776400    0.45952200   -1.29565600
 C                 -1.33600600    1.55223400    1.66768400
 C                 -2.02134500    0.32593200    1.40954100
 C                 -2.58502300    0.38292300    0.08338700
 C                 -2.07111000    1.60048300   -0.53184600
 C                 -1.29438200    2.35095100    0.45924700
 C                  3.43128600   -0.44789100    0.91738800
 H                  4.16346200   -0.77380100    2.91094100
 C                  3.54282400   -0.13587500    2.27436600
 H                  3.13610300    1.24696400    3.89878400
 C                  2.96208500    1.03098900    2.84028700
 H                  1.88191800    2.86331200    2.49964700
 C                  2.24478000    1.93064600    2.06701000
 H                 -2.00116700    2.76643300   -2.39052400
 C                 -2.35992300    1.85710100   -1.90521100
 H                 -3.47066300    1.20084300   -3.62698500
 C                 -3.20667900    0.98827400   -2.58666200
 H                 -4.54467700   -0.71084700   -2.48937500
 C                 -3.80278200   -0.12195800   -1.94170000
 C                 -3.53327800   -0.44865500   -0.60551600
 H                 -2.23706300   -0.43236700    2.16488200
 Si                 0.00517400    3.69039200    0.00108600
 C                 -0.47096600    4.76310400   -1.48449300
 H                  0.29537700    5.55327300   -1.59570000
 H                 -1.43691300    5.26325200   -1.28468800
 H                 -0.54583900    4.24025600   -2.45029800
 C                  0.41377200    4.92544300    1.37709000
 H                  0.64359800    4.50484200    2.36850800
 H                 -0.44956200    5.60694600    1.49691100
 H                  1.28009000    5.53558400    1.05954900
 Zr                 0.04930200    0.38334200   -0.10288100
 C                 -0.38157500   -1.20732500   -1.63614400
 H                 -1.44605800   -1.33597100   -1.89005800
 H                  0.23095700   -1.18546100   -2.55127700
 C                  0.12626600   -2.22720000   -0.61524200
 H                  0.60214100   -1.65330000    0.30093000
 C                  1.28701100   -3.09655100   -1.13407600
 H                  0.89021000   -3.76035300   -1.92279400
 H                  2.09862200   -2.49264500   -1.56787800
 H                  1.71407600   -3.72396400   -0.33381600
 C                 -0.96368300   -3.10100400    0.03276900
 H                 -1.37850700   -3.78337300   -0.72985400
 H                 -0.54282100   -3.71513000    0.84848700
 H                 -1.79647300   -2.50522500    0.43733400
 C                 -0.89432600    1.93694400    3.06013000
 H                 -1.79719200    2.17585800    3.65272400
 H                 -0.37204900    1.11334400    3.57558800
 H                 -0.25049400    2.82462400    3.07222800
 C                  1.20874700    2.03474300   -3.00964400
 H                  1.70497100    2.97731600   -3.30114700
 H                  1.51833600    1.25001200   -3.71756000
 H                  0.12267300    2.18064300   -3.12497400
 C                  4.16806700   -1.60784200    0.35093000
 C                  4.21583000   -2.83471100    1.05145000
 C                  4.88597000   -1.49754600   -0.86192100
 C                  4.94356500   -3.92022300    0.54793600
 H                  3.66183400   -2.94156900    1.99040700
 C                  5.61823700   -2.58315400   -1.36018100
 H                  4.90864800   -0.54175200   -1.39466700
 C                  5.64475300   -3.79960200   -0.66152300
 H                  4.96218200   -4.86428100    1.10149100
 H                  6.18157600   -2.47373200   -2.29223000
 H                  6.21581100   -4.64678200   -1.05346000
 C                 -4.26748000   -1.55513600    0.06089600
 C                 -4.76285700   -1.41377000    1.37806600
 C                 -4.54823200   -2.75400100   -0.63553400
 C                 -5.50504800   -2.43907900    1.97792300
 H                 -4.60772200   -0.47488700    1.91845000
 C                 -5.28291500   -3.78024200   -0.03039900
 H                 -4.16760900   -2.89007200   -1.65335500
 C                 -5.76301600   -3.62788100    1.27949200
 H                 -5.89499800   -2.30248300    2.99146100
 H                 -5.48041100   -4.70370100   -0.58362100
 H                 -6.34100600   -4.42878300    1.75052100
79
2gamma_iBu+
 C                 -2.58624400    0.48262900    0.03612200
 C                 -2.02422600    1.66813200   -0.59164300
 H                 -2.35703100   -0.26519100    2.15735500
 C                 -1.24483400    2.41557900    0.39953900
 C                 -1.36475100    1.66623600    1.63530200
 C                 -2.09409200    0.46570600    1.39008000
 C                  1.55190300    1.59398200   -1.64627000
 C                  2.25145100    0.39162500   -1.36389400
 C                  2.67875400    0.40400000    0.00659900
 C                  2.16541400    1.63731100    0.59314400
 C                  1.43210300    2.38185400   -0.42683300
 C                 -3.49790500   -0.37371800   -0.66890800
 H                 -4.46058200   -0.67004900   -2.57141900
 C                 -3.74439000   -0.06172000   -2.01058600
 H                 -3.41749200    1.27351200   -3.68888600
 C                 -3.15698100    1.06097300   -2.64762300
 H                 -1.94913800    2.83555600   -2.44760800
 C                 -2.31391000    1.92757500   -1.96380300
 H                  2.13720900    2.86560300    2.41282900
 C                  2.44289300    1.91668800    1.96770500
 H                  3.44317500    1.23464100    3.74267500
 C                  3.19393100    1.00943700    2.70118700
 H                  4.35389100   -0.82585500    2.72076200
 C                  3.71085000   -0.17954200    2.11549400
 C                  3.49581000   -0.50613600    0.77588300
 H                  2.48809900   -0.37303300   -2.10322900
 Si                 0.10663800    3.70615000   -0.03421300
 C                  0.53655400    4.87185100    1.39391000
 H                 -0.27625800    5.61679500    1.48632800
 H                  1.46528400    5.42096900    1.15029700
 H                  0.66482600    4.39974500    2.38022700
 C                 -0.31402400    4.83413800   -1.49437700
 H                 -0.44349700    4.33339500   -2.46626100
 H                  0.50448100    5.56996400   -1.60732700
 H                 -1.23897700    5.39705900   -1.26877100
 C                  0.37496900   -2.04318200    1.00469600
 H                  0.21610600   -1.10046900    1.62253000
 C                 -0.57821500   -2.28146800   -0.21330000
 H                 -1.61328700   -2.22090500    0.16726700
 C                 -0.41717300   -1.27015000   -1.39348000
 H                  0.42996200   -1.56585000   -2.03712600
 H                 -1.33627000   -1.25045100   -2.00366700
 Zr                 0.06706400    0.39109800    0.01496500
 H                  1.44139900   -2.11445300    0.73366800
 C                 -0.91198200    2.06368600    3.02136300
 H                 -1.54163700    2.89715700    3.38272400
 H                 -1.03315300    1.22285700    3.72370600
 H                  0.13488300    2.39517300    3.06551500
 C                  1.11529300    1.96664900   -3.04293300
 H                  1.73293100    2.80722000   -3.40834800
 H                  1.25575600    1.11623900   -3.72860400
 H                  0.06241500    2.27720200   -3.10250000
 C                  4.12026900   -1.71416000    0.17335500
 C                  4.74148300   -1.66546900   -1.09610400
 C                  4.14583400   -2.93597200    0.88600400
 C                  5.35886500   -2.80165200   -1.63435800
 H                  4.78287600   -0.71884300   -1.64342300
 C                  4.75548200   -4.07320900    0.34092400
 H                  3.67267000   -2.99622700    1.87241400
 C                  5.36183700   -4.01096000   -0.92256400
 H                  5.85076400   -2.73858700   -2.61008300
 H                  4.75774000   -5.01057800    0.90598500
 H                  5.84171500   -4.89804800   -1.34702700
 C                 -4.19540500   -1.51053400   -0.01147500
 C                 -4.34801700   -2.74469000   -0.68520300
 C                 -4.76860000   -1.37239400    1.27396900
 C                 -5.03458300   -3.80863600   -0.08656000
 H                 -3.90954500   -2.87391300   -1.68066900
 C                 -5.46132600   -2.43577800    1.86676700
 H                 -4.71339500   -0.40970700    1.79188400
 C                 -5.59208300   -3.65903700    1.19246800
 H                 -5.13498700   -4.75806100   -0.62184200
 H                 -5.91399800   -2.30291100    2.85447700
 H                 -6.13300600   -4.48885100    1.65752500
 H                  0.17169500   -2.79805300    1.78328100
 C                 -0.33289200   -3.73201400   -0.69620600
 H                 -0.51139600   -4.45708500    0.11910400
 H                 -1.01665700   -3.96640000   -1.52848100
 H                  0.70454700   -3.85538800   -1.05523600
92
3_iBu+_A
 C                  2.55527800    0.80984200   -0.14867100
 C                  1.93500600    1.90062100    0.59425900
 H                  2.26651300    0.19506200   -2.29977400
 C                  1.08029400    2.66940600   -0.30420800
 C                  1.18679500    2.01898100   -1.59824000
 C                  2.00345400    0.85603500   -1.47399700
 C                 -1.60073300    1.55547900    1.71763400
 C                 -2.32653900    0.39527200    1.31867200
 C                 -2.84298000    0.59046500   -0.00578500
 C                 -2.31906000    1.87010900   -0.46699300
 C                 -1.53572700    2.48160100    0.60138200
 C                  3.63049900    0.03966100    0.43089400
 H                  4.79348100   -0.20909300    2.22002300
 C                  3.94922600    0.31559200    1.76235300
 H                  3.61315500    1.50716300    3.54641300
 C                  3.28510400    1.31870600    2.51953100
 H                  1.89082600    2.96097500    2.51746200
 C                  2.30239800    2.11910600    1.95882500
 H                 -2.36669600    3.33611500   -2.10449900
 C                 -2.68363300    2.34886800   -1.76430300
 H                 -3.84560400    1.94710300   -3.52595500
 C                 -3.53062500    1.57833200   -2.54504900
 H                 -4.80912300   -0.16557600   -2.69066400
 C                 -4.07177700    0.35231100   -2.06993000
 C                 -3.78148800   -0.15968900   -0.80270300
 H                 -2.54747000   -0.45061400    1.97018400
 Si                -0.27154100    3.88150400    0.29821900
 C                 -0.76984900    5.16901900   -0.99624600
 H                 -0.00351400    5.96722600   -0.99021400
 H                 -1.73373200    5.63213300   -0.71446200
 H                 -0.85047800    4.79870800   -2.03001900
 C                  0.16748000    4.86898400    1.85308500
 H                  0.27112200    4.27992800    2.77768200
 H                 -0.63628500    5.61024300    2.02296600
 H                  1.10623800    5.43008600    1.68915600
 Zr                -0.14047000    0.54688000   -0.06072300
 Al                 0.07022000   -2.37344800   -0.64109700
 C                 -0.67804600   -0.76411100   -1.97093600
 C                  0.34272900   -1.42310900    1.32323600
 C                  1.70270000   -2.97673300   -1.59501200
 C                 -1.45931300   -3.62380100   -0.44128000
 H                 -1.62332600   -1.30807700   -2.16018600
 H                  0.03790100   -0.99813500   -2.78004900
 H                 -0.97725300    0.30022000   -2.18178800
 H                  0.65681000   -0.38477300    1.68786700
 H                 -0.62433500   -1.59959800    1.83118200
 H                  2.46405100   -2.19532000   -1.77000800
 H                  2.21724300   -3.81563800   -1.08843600
 H                  1.39344300   -3.36086800   -2.59018400
 H                 -2.25621100   -3.27592400    0.24263800
 H                 -1.93784000   -3.79920300   -1.42617500
 H                 -1.12270700   -4.61493600   -0.08067400
 C                  1.39952600   -2.33337600    2.03883200
 H                  2.37339000   -2.18821400    1.53910600
 C                  1.03307900   -3.82760900    1.96326300
 H                  0.03876900   -4.02081100    2.40522000
 H                  1.02961300   -4.21227900    0.92850800
 H                  1.77624900   -4.41899700    2.52641900
 C                  1.53575800   -1.91311800    3.51697900
 H                  0.58265600   -2.06884800    4.05696800
 H                  2.30982100   -2.51905200    4.02169900
 H                  1.81687700   -0.84961600    3.61415900
 C                 -1.10080100    1.75713600    3.13115700
 H                 -1.71753200    2.52599000    3.63094600
 H                 -1.19374600    0.82323400    3.70861700
 H                 -0.05200100    2.08644700    3.18572800
 C                  0.66762500    2.50257200   -2.93396100
 H                  1.24261500    3.39484300   -3.24184500
 H                  0.81001800    1.72930600   -3.70574900
 H                 -0.39674700    2.78108100   -2.92305400
 C                  4.47378800   -0.89359100   -0.36202500
 C                  4.95207900   -2.09652100    0.20542900
 C                  4.88869700   -0.56221100   -1.67293100
 C                  5.79158900   -2.95002600   -0.52032900
 H                  4.65122800   -2.37402000    1.22110900
 C                  5.73507600   -1.41343000   -2.39413900
 H                  4.58671500    0.39262300   -2.11364800
 C                  6.18265600   -2.61466200   -1.82522200
 H                  6.14015400   -3.88228700   -0.06518200
 H                  6.05616400   -1.13011300   -3.40141100
 H                  6.83967200   -3.28150800   -2.39174300
 C                 -4.49840300   -1.35857400   -0.29706200
 C                 -4.78181200   -2.44086200   -1.16156400
 C                 -4.98397600   -1.41811100    1.02997900
 C                 -5.50763700   -3.54957800   -0.71156900
 H                 -4.40919100   -2.42285600   -2.19099600
 C                 -5.71555100   -2.52613700    1.47631600
 H                 -4.83407500   -0.56838800    1.70292600
 C                 -5.97507700   -3.59868100    0.61024300
 H                 -5.70452900   -4.38126400   -1.39500400
 H                 -6.09724300   -2.54424400    2.50204300
 H                 -6.54443900   -4.46468900    0.96133700
92
3_iBu+_B
 C                  2.66424200    0.78695500   -0.16179900
 C                  2.05692600    1.86951500    0.60071100
 H                  2.39439600    0.22688000   -2.32864200
 C                  1.22714600    2.67637000   -0.28932900
 C                  1.33855000    2.05531200   -1.59784800
 C                  2.13345200    0.87645800   -1.49267300
 C                 -1.50856800    1.57034700    1.68414100
 C                 -2.22242400    0.40975200    1.25099100
 C                 -2.71976300    0.63659600   -0.07907000
 C                 -2.17251500    1.91735700   -0.51021300
 C                 -1.40873900    2.50854900    0.58405600
 C                  3.66771500   -0.06178000    0.42743800
 H                  4.72751800   -0.45675400    2.25555700
 C                  3.94187900    0.14092600    1.78319800
 H                  3.59849700    1.28477500    3.59695600
 C                  3.30552400    1.15370700    2.55081900
 H                  1.98882200    2.85867000    2.56143300
 C                  2.38632000    2.02282300    1.98389600
 H                 -2.15651900    3.41180100   -2.11888800
 C                 -2.49959500    2.42456600   -1.80595700
 H                 -3.63230900    2.07287200   -3.59779000
 C                 -3.34449500    1.68362400   -2.61650700
 H                 -4.66852100   -0.01950700   -2.80364200
 C                 -3.92393000    0.46679800   -2.16636200
 C                 -3.66891900   -0.07268000   -0.90215100
 H                 -2.46741800   -0.44016700    1.88846100
 Si                -0.11313100    3.89307800    0.32984400
 C                 -0.58581300    5.22864400   -0.92584200
 H                  0.19085200    6.01606600   -0.89057100
 H                 -1.54483400    5.69456900   -0.63211800
 H                 -0.66736900    4.89568200   -1.97218400
 C                  0.32676500    4.82534600    1.91795700
 H                  0.41154800    4.20616000    2.82433000
 H                 -0.46400100    5.57671300    2.10344400
 H                  1.27761000    5.37261500    1.77873100
 Zr                -0.03417800    0.57023700   -0.09085100
 Al                -0.01663500   -2.36279300   -0.59178500
 C                 -0.56332500   -0.75169900   -2.00175600
 C                  0.65192300   -1.34774400    1.25292200
 C                  1.52805500   -3.17905400   -1.53245000
 C                 -1.63491600   -3.46369200   -0.26168900
 H                 -1.48879000   -1.31248100   -2.24240700
 H                  0.19485100   -0.96998000   -2.77395400
 H                 -0.88551400    0.30541900   -2.21475200
 H                  0.46977700   -0.33989200    1.75822500
 H                  2.34427200   -2.47024000   -1.76829700
 H                  1.98176800   -4.01493800   -0.96581300
 H                  1.17761100   -3.60919000   -2.49389000
 H                 -2.40624400   -3.01707000    0.39248200
 H                 -2.13124600   -3.68886000   -1.22745700
 H                 -1.36186700   -4.44457400    0.17516700
 C                  0.21087800   -2.36430900    2.36269100
 H                 -0.88175700   -2.51914200    2.29238100
 C                  0.53583900   -1.82521400    3.77087400
 H                  1.62014100   -1.63961300    3.88152700
 H                  0.00578500   -0.87956400    3.98045500
 H                  0.23563800   -2.55779700    4.54125800
 C                  0.91023200   -3.72295800    2.16294500
 H                  0.72062900   -4.15579100    1.16512600
 H                  2.00430500   -3.61903900    2.28346200
 H                  0.55031100   -4.44977000    2.91157300
 H                  1.75653700   -1.39107400    1.18459800
 C                 -1.07046300    1.78206700    3.11760400
 H                 -1.56504700    2.68357500    3.51968300
 H                 -1.37784200    0.92624400    3.73881500
 H                  0.01653900    1.91611400    3.23903700
 C                  0.84800900    2.58177800   -2.92668000
 H                  1.51211500    3.40348100   -3.25272000
 H                  0.88794200    1.79514400   -3.69736200
 H                 -0.17640500    2.97832500   -2.89294200
 C                 -4.45093400   -1.24267700   -0.42631600
 C                 -4.78808100   -2.28840800   -1.31621500
 C                 -4.95085600   -1.30249500    0.89515700
 C                 -5.57961700   -3.36300700   -0.89624700
 H                 -4.40485700   -2.27078400   -2.34183200
 C                 -5.74765100   -2.37661000    1.31179900
 H                 -4.75871800   -0.47764900    1.58791600
 C                 -6.06032100   -3.41381900    0.42086600
 H                 -5.81756100   -4.16723500   -1.59922900
 H                 -6.13846900   -2.39490400    2.33406600
 H                 -6.68082400   -4.25334700    0.74875700
 C                  4.44238800   -1.05930000   -0.35460200
 C                  4.75958000   -2.31716400    0.20732000
 C                  4.93349600   -0.75759800   -1.64578900
 C                  5.52580900   -3.24805100   -0.50371200
 H                  4.38247100   -2.57493900    1.20262700
 C                  5.70648000   -1.68789200   -2.35192100
 H                  4.74914800    0.23000500   -2.07972100
 C                  5.99998100   -2.93818100   -1.78715200
 H                  5.75020700   -4.22098900   -0.05561700
 H                  6.09196400   -1.42978200   -3.34324200
 H                  6.60049800   -3.66524700   -2.34221800
92
4alpha_iBu+_A
 C                 -2.69027400    0.71808200   -0.42309800
 C                 -3.01772500   -0.60022600    0.10282200
 H                 -1.61964400    1.28770200   -2.32601800
 C                 -2.52663900   -1.61956300   -0.82804500
 C                 -1.94271200   -0.88599700   -1.93561100
 C                 -1.96218800    0.50748100   -1.64398700
 C                  0.03792700   -2.69214400    1.52975100
 C                  1.27386700   -1.99146400    1.42063600
 C                  1.74231300   -2.07429600    0.06093700
 C                  0.71204000   -2.78627300   -0.68321800
 C                 -0.39108900   -3.12021100    0.21580700
 C                 -3.13248600    1.91735700    0.23046300
 H                 -4.24795600    2.64388000    1.92002400
 C                 -3.85829700    1.75560600    1.41319700
 H                 -4.75480700    0.41350300    2.86514700
 C                 -4.15704700    0.47410600    1.95059000
 H                 -4.04045800   -1.66656500    1.72729100
 C                 -3.74966700   -0.69500700    1.32347300
 H                  0.21409600   -3.74843300   -2.58535100
 C                  0.94000800   -3.13751000   -2.04712800
 H                  2.34708200   -3.09248000   -3.67294300
 C                  2.13491400   -2.77796100   -2.64695000
 H                  4.04133900   -1.77217200   -2.45618600
 C                  3.10927400   -2.02447700   -1.94157900
 C                  2.94864600   -1.63807700   -0.60801400
 H                  1.80715300   -1.56727800    2.26977900
 Si                -2.17836000   -3.45592500   -0.39541400
 C                 -2.31893400   -4.67268000   -1.84126300
 H                 -3.38715700   -4.76419400   -2.11477600
 H                 -1.97424400   -5.66798800   -1.50288900
 H                 -1.76541800   -4.41871200   -2.75891300
 C                 -3.31724800   -4.16807700    0.93886000
 H                 -3.30168800   -3.64864000    1.90907300
 H                 -3.03067900   -5.22142400    1.11855500
 H                 -4.35783500   -4.16724000    0.56372000
 Zr                -0.46479400   -0.64184900    0.10194400
 C                 -0.66931200    0.36927600    2.15256700
 H                 -1.50970100    1.08831500    2.09673400
 H                 -1.04453300   -0.44951700    2.79891700
 C                  0.54051400    1.06358000    2.85668200
 C                  0.57370500    0.73916200    4.36451600
 H                  0.67535800   -0.34703600    4.54319400
 H                  1.42087400    1.24463500    4.86453400
 H                 -0.35986300    1.07420700    4.85360700
 C                 -0.63850600   -2.99278200    2.84537500
 H                 -0.68163700   -4.08668100    2.99195000
 H                 -0.07188500   -2.55749700    3.68279600
 H                 -1.67128800   -2.61161600    2.90221100
 C                 -1.52425900   -1.40731300   -3.28966000
 H                 -2.31558100   -1.14751600   -4.01759500
 H                 -0.58683800   -0.94676700   -3.64481200
 H                 -1.40866900   -2.49707300   -3.30969000
 C                 -2.86369200    3.26999100   -0.32772000
 C                 -2.42080100    4.31170100    0.51869200
 C                 -3.07825500    3.56107900   -1.69465600
 C                 -2.18485000    5.59658600    0.01260900
 H                 -2.24624500    4.10497200    1.57932700
 C                 -2.84866900    4.84880200   -2.19676700
 H                 -3.47215400    2.78489200   -2.35857900
 C                 -2.39505900    5.86951300   -1.34731600
 H                 -1.83622100    6.38760200    0.68419900
 H                 -3.03932200    5.05934200   -3.25400300
 H                 -2.21611400    6.87464500   -1.74158000
 C                  3.97422800   -0.77372400    0.03224200
 C                  4.63560000    0.21549900   -0.75351600
 C                  4.34617000   -0.88512700    1.38851900
 C                  5.63014200    1.04321700   -0.19947000
 H                  4.44989800    0.25142300   -1.83471700
 C                  5.32769400   -0.04570700    1.93885000
 H                  3.90859000   -1.66981300    2.01020600
 C                  5.96747400    0.92635000    1.15671900
 H                  6.14177300    1.77308000   -0.83513600
 H                  5.60589900   -0.16693300    2.99055100
 H                  6.73407300    1.57233000    1.59360200
 H                  1.50228700    0.69924800    2.43340500
 C                  1.22941600    1.05436200   -0.69305900
 Al                 2.87918200    2.18808700   -1.18563200
 H                  1.47914700    0.70425700    0.32955600
 H                  0.35397500    1.73004600   -0.71542000
 C                  3.24406400    2.31490100   -3.12653900
 C                  3.34149000    3.55687200    0.16014900
 H                  3.03714200    1.38184800   -3.68615800
 H                  2.59313300    3.10011600   -3.56557100
 H                  4.28590900    2.61773900   -3.34845400
 H                  2.54229800    4.32540600    0.20574400
 H                  3.45119800    3.14424400    1.18070100
 H                  4.28076100    4.08403300   -0.09414200
 H                  1.16065000    0.23854000   -1.44928900
 C                  0.49830000    2.58910700    2.65024200
 H                  0.44445000    2.86530600    1.58183200
 H                 -0.39075300    3.01663600    3.15030100
 H                  1.39258900    3.07533700    3.07991400
92
4alpha_iBu+_B
 C                 -2.84402100    0.40498600    0.26013500
 C                 -2.46094000    1.62138500   -0.43939800
 H                 -2.29260200   -0.30278300    2.32771000
 C                 -1.61201700    2.42848200    0.43965300
 C                 -1.50908300    1.68685700    1.67704600
 C                 -2.18203000    0.43695000    1.53367900
 C                  0.87687800    1.85423800   -1.96315300
 C                  1.70190500    0.70634200   -1.85613000
 C                  2.37714300    0.73595700   -0.59100100
 C                  1.89220300    1.92327100    0.11882900
 C                  0.92479200    2.60834100   -0.71935900
 C                 -3.79042500   -0.51991100   -0.30351800
 H                 -5.05184000   -0.86225600   -2.01062900
 C                 -4.29118200   -0.21093400   -1.56906300
 H                 -4.35631400    1.16363500   -3.24823200
 C                 -3.89902800    0.95750500   -2.27558200
 H                 -2.78882100    2.80365000   -2.26020700
 C                 -3.00197500    1.86916200   -1.73776600
 H                  2.18355400    3.16649700    1.90710100
 C                  2.45341400    2.23923000    1.39748000
 H                  3.90579200    1.67992000    2.87667000
 C                  3.42701700    1.40685500    1.93195700
 H                  4.75731700   -0.29815900    1.63810300
 C                  3.88847800    0.24029700    1.24074800
 C                  3.42299800   -0.09033600   -0.04451200
 H                  1.85304200   -0.02461400   -2.64855800
 Si                -0.43130800    3.82295600   -0.12581800
 C                  0.11498200    4.99150400    1.25989200
 H                 -0.74883300    5.61440800    1.55940200
 H                  0.89513900    5.67134400    0.86889000
 H                  0.50698100    4.50973400    2.16907100
 C                 -1.12796600    4.93842400   -1.48701700
 H                 -1.42477900    4.42843900   -2.41621600
 H                 -0.36715000    5.69762000   -1.74941500
 H                 -2.01125700    5.47535400   -1.09284000
 Zr                -0.19349400    0.46881000   -0.07520800
 C                 -0.61385200   -1.36137500   -1.27174800
 H                  0.45966300   -1.68311700   -1.19410000
 H                 -1.13542600   -1.80824800   -0.38187700
 C                 -1.21201600   -1.97632600   -2.54722800
 C                 -1.16932200   -3.52022600   -2.48890300
 H                 -1.68369800   -3.90590900   -1.59090100
 H                 -1.65478000   -3.96104200   -3.37894500
 H                 -0.12327800   -3.88030300   -2.46179200
 C                  0.19204200    2.25661300   -3.24792200
 H                  0.49337300    3.28249500   -3.52102900
 H                  0.49454500    1.58381100   -4.06469500
 H                 -0.90651700    2.23259800   -3.18258200
 C                 -0.88742100    2.13384300    2.98113500
 H                 -1.48926000    2.95263900    3.41504300
 H                 -0.87642800    1.30616900    3.70875800
 H                  0.14257400    2.50818900    2.87268500
 C                 -4.27103400   -1.71601100    0.43788900
 C                 -4.42296800   -2.95396600   -0.22719900
 C                 -4.64065900   -1.63905300    1.80089400
 C                 -4.90744300   -4.07993900    0.45097500
 H                 -4.14691000   -3.03580100   -1.28325200
 C                 -5.13208300   -2.76445800    2.47493700
 H                 -4.59122300   -0.67843100    2.32314200
 C                 -5.26027500   -3.99087600    1.80571400
 H                 -5.00970400   -5.03041600   -0.08212700
 H                 -5.43071500   -2.67866500    3.52461800
 H                 -5.64268700   -4.86943900    2.33434000
 C                  4.05438600   -1.17398100   -0.84099100
 C                  4.38531600   -2.41290400   -0.24789900
 C                  4.39543400   -0.96632000   -2.19882000
 C                  5.01378700   -3.41935200   -0.99165200
 H                  4.13247600   -2.59527800    0.79977900
 C                  5.03574500   -1.96991000   -2.93561900
 H                  4.20243600    0.00435800   -2.66508400
 C                  5.33935500   -3.20301500   -2.33859600
 H                  5.24974600   -4.37619100   -0.51576400
 H                  5.30882000   -1.78315700   -3.97888600
 H                  5.83467000   -3.98784200   -2.91832100
 H                 -2.27209700   -1.66500200   -2.59553300
 C                  0.86863300   -0.88302800    1.88512300
 Al                 2.37286900   -1.21012000    3.22957500
 H                  1.21111800   -1.35534800    0.94721200
 H                 -0.10617500   -1.26635600    2.22461300
 H                  0.91559400    0.23101300    1.90534500
 C                  3.27711800   -2.96728200    3.25247400
 H                  3.00156900   -3.46624700    4.20517300
 H                  2.99452700   -3.65310600    2.43287700
 H                  4.38155200   -2.88257500    3.26395100
 C                 -0.51646700   -1.47652100   -3.82415800
 H                 -0.60549500   -0.38250300   -3.92991300
 H                  0.55775500   -1.74488800   -3.82510600
 H                 -0.97081700   -1.94107700   -4.71745600
 C                  2.41883400   -0.02849200    4.81464200
 H                  1.92265100   -0.55076600    5.66002500
 H                  3.45444900    0.17512100    5.15185900
 H                  1.90869300    0.94413900    4.68658200
92
4beta_iBu+_A
 C                 -2.90898300    0.28835800    0.11752600
 C                 -2.53344700    1.60653300   -0.37522600
 H                 -2.32638900   -0.75456600    2.02604600
 C                 -1.69739200    2.26708700    0.62493900
 C                 -1.56444500    1.32394900    1.71496500
 C                 -2.22623600    0.10710800    1.36450900
 C                  0.91635500    2.15419100   -1.76957000
 C                  1.79515400    1.04200200   -1.77600900
 C                  2.39564000    0.90673500   -0.47977200
 C                  1.79879400    1.93440700    0.36864800
 C                  0.84153400    2.69838000   -0.42281300
 C                 -3.86750600   -0.52322400   -0.58337200
 H                 -5.11660900   -0.58301600   -2.33299900
 C                 -4.35214000   -0.01699900   -1.79163000
 H                 -4.39718500    1.60027400   -3.24085100
 C                 -3.95104500    1.24712400   -2.30615400
 H                 -2.84870000    3.06851200   -1.98419600
 C                 -3.06737700    2.06338700   -1.61875300
 H                  1.91589500    2.89770500    2.34063600
 C                  2.26963700    2.07794900    1.71227800
 H                  3.67407000    1.37428300    3.17826600
 C                  3.26730400    1.22769600    2.17327200
 H                  4.69711600   -0.35437700    1.70919700
 C                  3.83478500    0.21354800    1.34088600
 C                  3.44649300    0.05091000    0.00111600
 H                  2.03773400    0.44701800   -2.65563400
 Si                -0.56950800    3.77153800    0.29596500
 C                 -0.10512100    4.75748800    1.84493500
 H                 -0.98479700    5.35345700    2.15375900
 H                  0.70599000    5.46760900    1.59719500
 H                  0.21041900    4.16287300    2.71607000
 C                 -1.25965600    5.04635400   -0.92027700
 H                 -1.47297500    4.67390900   -1.93394700
 H                 -0.52676900    5.86990000   -1.01405100
 H                 -2.19152200    5.47629000   -0.50772500
 Zr                -0.22320200    0.46694900   -0.22776600
 C                 -0.04553000   -1.76510100   -1.82612000
 H                  0.75926500   -1.47868800   -1.06670100
 C                  0.76559800   -2.33947100   -3.00793300
 H                  0.06739000   -2.70028300   -3.78404900
 H                  1.41700300   -1.57622400   -3.46541500
 H                  1.40010600   -3.18471100   -2.68689300
 C                 -0.89389100   -2.86107800   -1.15271700
 H                 -1.60116700   -3.28911500   -1.88445400
 H                 -0.26015000   -3.68081100   -0.76960900
 H                 -1.49585700   -2.46867700   -0.31254000
 C                 -0.84690600   -0.50339200   -2.17935500
 H                 -1.92593300   -0.69699400   -2.28608600
 H                 -0.47756800   -0.01748000   -3.09600200
 C                 -1.00541800    1.57280700    3.09597100
 H                 -1.70807400    2.21444900    3.65892600
 H                 -0.90985400    0.62653800    3.65354000
 H                 -0.02598400    2.07264900    3.09671800
 C                  0.25532900    2.68682000   -3.01814500
 H                  0.56660800    3.73224000   -3.18922400
 H                  0.56191900    2.09430400   -3.89450200
 H                 -0.84495200    2.66429800   -2.96667300
 C                  4.14193400   -0.90923600   -0.89676400
 C                  4.42031600   -2.21935800   -0.45042700
 C                  4.57857000   -0.52836400   -2.18662400
 C                  5.09569500   -3.13116900   -1.27113200
 H                  4.08870800   -2.51477800    0.54788100
 C                  5.26424100   -1.43813800   -3.00174800
 H                  4.42168900    0.49739400   -2.53425000
 C                  5.51803300   -2.74359000   -2.55173700
 H                  5.29404700   -4.14469300   -0.90876500
 H                  5.61280200   -1.12203200   -3.98991400
 H                  6.05095700   -3.45220400   -3.19305700
 C                 -4.38997600   -1.80269800   -0.03258700
 C                 -4.60818800   -2.91295500   -0.88009800
 C                 -4.74080300   -1.92457200    1.33183100
 C                 -5.14045600   -4.10724400   -0.37830300
 H                 -4.34462300   -2.84160900   -1.94068200
 C                 -5.27854900   -3.11820600    1.83061000
 H                 -4.63808800   -1.06143600    1.99673700
 C                 -5.47437000   -4.21634200    0.97992900
 H                 -5.29440400   -4.95663000   -1.05132300
 H                 -5.56043200   -3.18487800    2.88630800
 H                 -5.89348500   -5.14850700    1.37108500
 C                  0.84748200   -1.15465300    1.67463300
 Al                 2.20112900   -1.58462400    3.13911100
 H                  1.35332300   -1.43978800    0.73761500
 H                 -0.10912900   -1.68507500    1.80514900
 H                  0.75718200   -0.05879900    1.83577300
 C                  3.27562900   -3.23912600    2.99566200
 H                  3.16819800   -3.82085400    3.93406400
 H                  2.97539400   -3.90589500    2.16499900
 H                  4.35875200   -3.03158800    2.88452200
 C                  2.06667900   -0.60478600    4.85121000
 H                  1.50008000   -1.22965200    5.57531500
 H                  3.06384600   -0.44294800    5.30863700
 H                  1.55603000    0.37445200    4.79585200
92
4beta_iBu+_B
 C                 -2.96972400    0.30734800    0.10229300
 C                 -2.55895900    1.58518300   -0.46222600
 H                 -2.43130400   -0.63222600    2.07495300
 C                 -1.71621300    2.28386400    0.50522200
 C                 -1.61421600    1.40501700    1.65111000
 C                 -2.30438600    0.18616200    1.36504200
 C                  0.90746900    1.96504000   -1.85748300
 C                  1.77983300    0.84948300   -1.79612200
 C                  2.38451000    0.79231000   -0.49598100
 C                  1.78621400    1.86635600    0.28981000
 C                  0.83772600    2.59128500   -0.54754700
 C                 -3.94136100   -0.52182500   -0.55877400
 H                 -5.17682100   -0.65550600   -2.31362100
 C                 -4.40348500   -0.07651800   -1.79920300
 H                 -4.40030700    1.45449600   -3.33955600
 C                 -3.96966700    1.14632100   -2.38197300
 H                 -2.82922500    2.95883400   -2.15460100
 C                 -3.07372800    1.98153600   -1.73422800
 H                  1.92209900    2.95936400    2.18751800
 C                  2.27553800    2.10299400    1.60982700
 H                  3.72416000    1.52919700    3.08798800
 C                  3.28636300    1.29417000    2.11310000
 H                  4.73515600   -0.29096800    1.73452900
 C                  3.85598700    0.23360600    1.34303600
 C                  3.45423500   -0.01897200    0.02465700
 H                  2.02288900    0.20659900   -2.64129500
 Si                -0.54985300    3.73840300    0.09794300
 C                 -0.07119800    4.80247500    1.58945300
 H                 -0.93545600    5.44163300    1.85190300
 H                  0.76316900    5.47191900    1.30771600
 H                  0.21867400    4.25278100    2.49833500
 C                 -1.20059300    4.95299000   -1.19888700
 H                 -1.41101200    4.52453700   -2.19077200
 H                 -0.44977700    5.75439800   -1.33366900
 H                 -2.12761000    5.42579800   -0.82393600
 Zr                -0.27518500    0.39856200   -0.22110800
 C                 -0.77882458   -1.78828383   -2.19428108
 H                 -0.85805436   -0.69959676   -2.53335657
 C                 -2.22181335   -2.31847791   -2.33891792
 H                 -2.23930254   -3.39281644   -2.08268865
 H                 -2.91920783   -1.79690900   -1.66239006
 H                 -2.59181267   -2.19934402   -3.37279058
 C                  0.16640860   -2.47854020   -3.19759163
 H                  0.17746513   -3.56717550   -3.01399269
 H                 -0.16168393   -2.31118775   -4.23898593
 H                  1.20942889   -2.12413477   -3.10340521
 C                 -0.25384177   -1.80710506   -0.75182032
 H                  0.74361154   -2.27432564   -0.76852529
 H                 -0.94004851   -2.44875930   -0.17738563
 C                 -1.06288600    1.71967000    3.02455700
 H                 -1.73023000    2.43882700    3.53356400
 H                 -1.01644000    0.81149500    3.64579000
 H                 -0.05861500    2.16774800    3.00276600
 C                  0.25275100    2.42649100   -3.13783200
 H                  0.57287200    3.45680000   -3.37216900
 H                  0.55585100    1.77904000   -3.97571600
 H                 -0.84776500    2.41615400   -3.08823600
 C                  4.18392400   -0.98813200   -0.83363400
 C                  4.52931300   -2.28103400   -0.36806200
 C                  4.60096500   -0.61012700   -2.13162400
 C                  5.25444400   -3.16253600   -1.18136200
 H                  4.22057300   -2.61924100    0.62727400
 C                  5.33491200   -1.49104100   -2.93414500
 H                  4.39428700    0.40135800   -2.49458400
 C                  5.65804700   -2.77201600   -2.46635100
 H                  5.50445300   -4.16054300   -0.80801200
 H                  5.66774900   -1.16982100   -3.92611300
 H                  6.22755300   -3.46041800   -3.09812400
 C                 -4.49704000   -1.75452900    0.06141300
 C                 -4.72694200   -2.90988500   -0.72046100
 C                 -4.86763800   -1.78723700    1.42573200
 C                 -5.28946800   -4.06109100   -0.15509600
 H                 -4.44844300   -2.90809400   -1.77966500
 C                 -5.43535700   -2.93797100    1.98814600
 H                 -4.75787800   -0.88736100    2.03880300
 C                 -5.64240100   -4.08169500    1.20263600
 H                 -5.45242200   -4.94625300   -0.77806000
 H                 -5.73214200   -2.93483600    3.04190700
 H                 -6.08521700   -4.98012400    1.64346400
 C                  0.86984800   -1.07271500    1.76917900
 Al                 2.33136400   -1.26540600    3.16844800
 H                  1.34520000   -1.38728800    0.82555900
 H                 -0.03601500   -1.65767800    2.00223600
 H                  0.70804800    0.02249300    1.86697200
 C                  3.62460000   -2.75164500    3.01368100
 H                  3.63062900   -3.31014200    3.97087800
 H                  3.39932100   -3.46752500    2.20146500
 H                  4.66524200   -2.40009300    2.86882000
 C                  2.15091200   -0.24523700    4.85131200
 H                  1.70862300   -0.90801900    5.62335100
 H                  3.13492000    0.06548600    5.25006200
 H                  1.51300500    0.65355600    4.78847200
105
5alpha_iBu+_A
 C                 -1.29165600   -2.69051700    0.02238300
 C                 -2.59316700   -2.12031200    0.33376900
 H                  0.64540400   -2.56831300    1.16296100
 C                 -2.50463900   -1.39799100    1.60332900
 C                 -1.13669500   -1.56369500    2.05435800
 C                 -0.39927500   -2.27181700    1.06394700
 C                 -3.14948800    1.57526200   -0.22668300
 C                 -2.05378600    2.30526800   -0.75582100
 C                 -1.15636400    2.64253200    0.31149600
 C                 -1.69075700    2.02397200    1.51948800
 C                 -2.92999900    1.32935800    1.18732700
 C                 -1.09800100   -3.54815900   -1.11166900
 H                 -2.10755000   -4.44005400   -2.78826300
 C                 -2.20595000   -3.76613100   -1.93152200
 H                 -4.31708100   -3.42976700   -2.31263200
 C                 -3.47669500   -3.19121100   -1.65358800
 H                 -4.69118600   -2.01982300   -0.31505900
 C                 -3.68778800   -2.38434600   -0.54546800
 H                 -1.43330500    1.85075500    3.69296900
 C                 -1.01178100    2.23177800    2.76039100
 H                  0.62693000    3.22251400    3.73399500
 C                  0.12996300    3.01933800    2.78009300
 H                  1.49427600    4.30571600    1.68310000
 C                  0.63322300    3.63512200    1.59983700
 C                  0.01361300    3.48500200    0.35791800
 H                 -1.97006200    2.62970900   -1.79185700
 Si                -3.72380500   -0.06407400    2.22665100
 C                 -3.66953800    0.21567800    4.09932700
 H                 -4.17669500   -0.63332100    4.59545700
 H                 -4.23712700    1.13239000    4.34645900
 H                 -2.66493700    0.30452900    4.54109000
 C                 -5.54014800   -0.39684200    1.81409700
 H                 -5.77547700   -0.47818600    0.74200400
 H                 -6.15198200    0.42672300    2.22832900
 H                 -5.86101100   -1.33196300    2.31020700
 Zr                -1.16221900    0.00035100    0.07149800
 C                 -1.31965600   -0.32068700   -2.18818000
 H                 -1.14491500   -1.38296400   -2.44290400
 H                 -2.38815000   -0.13919700   -2.42354100
 C                 -0.41880600    0.58267200   -3.09121600
 H                 -0.04615300    1.45952800   -2.51752600
 C                  0.81659300   -0.18713200   -3.59532900
 H                  0.51032600   -1.00648800   -4.27197700
 H                  1.49912300    0.47783200   -4.15470300
 H                  1.39240400   -0.64093900   -2.76824700
 C                 -4.36242700    1.20670600   -1.04812500
 H                 -5.25933100    1.69827900   -0.63139000
 H                 -4.23903600    1.54783300   -2.08795300
 H                 -4.55561300    0.12242500   -1.07096400
 C                 -0.54115900   -1.19657900    3.39476800
 H                 -1.00370900   -1.81593000    4.18432400
 H                  0.54214800   -1.40183100    3.40244900
 H                 -0.68772200   -0.14240900    3.67047400
 C                  0.21198000   -4.19389500   -1.39486900
 C                  0.75014700   -4.17415800   -2.70118700
 C                  0.92970900   -4.87033300   -0.38200900
 C                  1.97491400   -4.79502000   -2.98185300
 H                  0.20803900   -3.65472100   -3.49814600
 C                  2.14980900   -5.49791200   -0.66690500
 H                  0.50592400   -4.94264700    0.62499700
 C                  2.68045300   -5.45674400   -1.96570900
 H                  2.37762000   -4.76358500   -3.99924500
 H                  2.67999400   -6.03604400    0.12560700
 H                  3.63266700   -5.94881100   -2.18730300
 C                  0.51578700    4.20996100   -0.84021800
 C                  1.90244100    4.27750000   -1.10640500
 C                 -0.36468500    4.88876000   -1.71397100
 C                  2.39240100    4.98121300   -2.21386000
 H                  2.60319800    3.76399000   -0.43973700
 C                  0.12704600    5.59951400   -2.81622200
 H                 -1.43812100    4.89753600   -1.50242900
 C                  1.50526900    5.64304300   -3.07546200
 H                  3.46989900    5.01257200   -2.40395000
 H                 -0.57050100    6.13253400   -3.46994600
 H                  1.88602000    6.19627200   -3.93938300
 C                  1.38317600    0.29748000    0.10857000
 Al                 3.43256100    0.20418100    0.17473500
 H                  1.13326100    1.23320800   -0.42140700
 H                  1.10631800   -0.61123500   -0.47039000
 C                  3.81943900   -1.76953700    0.89134100
 C                  3.97825300    1.54957200    1.74107600
 H                  4.71631600   -2.36912300    1.16567100
 H                  3.67207700   -2.09621500   -0.16181200
 H                  4.01565100    2.34712100    0.96780100
 H                  4.86679000    1.82136900    2.35551000
 H                  0.99744000    0.27650000    1.15384900
 H                  3.09296100    1.73572200    2.37564200
 H                  2.97589800   -2.17610800    1.47842400
 Al                 4.92309000   -0.39765600    2.24997000
 C                  4.19099200   -0.82927600    4.03074400
 H                  4.43160100   -1.87169900    4.31938500
 H                  4.63095600   -0.17702900    4.81092100
 H                  3.09106400   -0.71653000    4.09439800
 C                  6.81863900   -0.35049000    1.70789900
 H                  7.38344600    0.41089200    2.28210200
 H                  7.31122800   -1.32341200    1.90701600
 H                  6.96847500   -0.12565800    0.63451200
 C                  4.36057600    0.59065800   -1.52211500
 H                  4.15050400   -0.17711700   -2.29286100
 H                  4.05023300    1.56392800   -1.95164900
 H                  5.45993900    0.62758800   -1.39577200
 C                 -1.20961200    1.14394200   -4.29151800
 H                 -1.58986700    0.31873900   -4.92215300
 H                 -2.08050800    1.74062200   -3.96296400
 H                 -0.57364200    1.79318900   -4.92121100
105
5alpha_iBu+_B
 C                 -2.25646900    2.02887900   -0.24765700
 C                 -3.25651000    0.98454600   -0.39037700
 H                 -0.50764400    2.53896900   -1.57441400
 C                 -2.97655100    0.22055000   -1.60713600
 C                 -1.81320200    0.83953400   -2.20258500
 C                 -1.34183700    1.87597700   -1.34148500
 C                 -2.30928000   -2.49602400    0.54392900
 C                 -0.98791200   -2.71287200    1.01375500
 C                 -0.10529000   -2.84319600   -0.10856200
 C                 -0.91044700   -2.62869400   -1.30483400
 C                 -2.29303200   -2.38823700   -0.90549700
 C                 -2.33866500    3.00371200    0.80429800
 H                 -3.54916700    3.65922400    2.45491500
 C                 -3.42751300    2.90572100    1.67045600
 H                 -5.27149900    1.89648100    2.21552100
 C                 -4.41714300    1.89458500    1.53183200
 H                 -5.14708200    0.20667000    0.40860200
 C                 -4.34287300    0.93468000    0.53427600
 H                 -0.87315000   -2.65662400   -3.50187200
 C                 -0.28369000   -2.73898700   -2.58623800
 H                  1.54130000   -3.18651400   -3.62666300
 C                  1.06562900   -3.05498200   -2.64960300
 H                  2.87965400   -3.60271400   -1.58365100
 C                  1.83806000   -3.28393400   -1.47527100
 C                  1.28692500   -3.20534800   -0.19583500
 H                 -0.71278600   -2.84492200    2.05938300
 Si                -3.62281400   -1.53737400   -1.98562400
 C                 -3.56396900   -2.00434300   -3.82018600
 H                 -4.38487800   -1.47728400   -4.34209900
 H                 -3.74484000   -3.09039800   -3.92659800
 H                 -2.62727900   -1.75884400   -4.34424700
 C                 -5.40198600   -1.87249100   -1.43357100
 H                 -5.59921000   -1.75129100   -0.35718100
 H                 -5.66347200   -2.91220900   -1.70689900
 H                 -6.08504600   -1.20111300   -1.98713900
 Zr                -1.07665200   -0.38656100   -0.12848800
 C                 -0.78699600    0.18165400    2.01775200
 H                  0.25688100   -0.18803200    1.75714300
 H                 -0.71597600    1.29073000    2.01600200
 C                 -1.08048800   -0.29835800    3.45342000
 C                 -2.37578100    0.31093300    4.01549400
 H                 -3.24529500    0.08359700    3.37662200
 H                 -2.57683300   -0.08200400    5.02840500
 H                 -2.29338200    1.41103600    4.09240000
 C                 -3.51236200   -2.48090100    1.45598200
 H                 -4.14063700   -3.36695900    1.25266500
 H                 -3.19612800   -2.52119200    2.50942100
 H                 -4.14214700   -1.58816200    1.32555000
 C                 -1.21108900    0.57582600   -3.56458500
 H                 -1.93734600    0.85236200   -4.34989000
 H                 -0.30923500    1.19152700   -3.71103800
 H                 -0.93544000   -0.47735900   -3.72636300
 C                 -1.32949200    4.08717600    0.95340900
 C                 -0.77797700    4.37275000    2.22301700
 C                 -0.92057000    4.87318600   -0.14838100
 C                  0.16397700    5.39804000    2.38315500
 H                 -1.08396700    3.77522800    3.08841500
 C                  0.01503800    5.90361900    0.01560300
 H                 -1.37460700    4.70690100   -1.13052800
 C                  0.56610000    6.16538500    1.27985500
 H                  0.58229200    5.59955900    3.37448600
 H                  0.30187300    6.51630100   -0.84527600
 H                  1.29526900    6.97182700    1.40608000
 C                  2.08491400   -3.54283300    1.01345200
 C                  3.39259200   -3.03432700    1.17788400
 C                  1.57620200   -4.41441500    2.00365700
 C                  4.16001700   -3.36879100    2.30142700
 H                  3.80775000   -2.36138100    0.42065600
 C                  2.34809400   -4.75579100    3.12141500
 H                  0.58587400   -4.86190700    1.87411700
 C                  3.63898200   -4.22881500    3.27915600
 H                  5.16784700   -2.95608300    2.41152100
 H                  1.94291100   -5.44636900    3.86775700
 H                  4.23871800   -4.49412100    4.15516200
 H                 -1.20821600   -1.39839500    3.43728400
 C                  1.42132700    0.21275800   -0.80737000
 Al                 2.97315200    1.26039000   -1.63256300
 H                  1.77965500   -0.53638600   -0.08416100
 H                  0.85994500    1.04263600   -0.32747100
 C                  4.46756600   -0.17044900   -2.11584500
 C                  3.67281700    2.37209700    0.05620000
 H                  5.52187800   -0.15316300   -2.47155200
 H                  3.92719000   -0.30511900   -3.07911400
 H                  2.91246500    3.13786900   -0.21320700
 H                  4.52398100    3.02584000    0.35425900
 H                  0.87496600   -0.24782300   -1.66029200
 H                  3.33062200    1.87154700    0.98109400
 H                  4.33842000   -1.10261900   -1.53747300
 Al                 5.44561300    1.32982700   -0.76850100
 C                  6.10886400    0.23645700    0.73328100
 H                  6.83001300   -0.52919700    0.38450000
 H                  6.64780100    0.86604700    1.46879600
 H                  5.30407600   -0.28958600    1.28157300
 C                  6.48427500    2.58598500   -1.87997700
 H                  6.90533900    3.40704900   -1.26564600
 H                  7.34648200    2.07487200   -2.35351800
 H                  5.89999900    3.05679900   -2.69349800
 C                  2.53643800    2.42519200   -3.16903200
 H                  2.16576900    1.84650700   -4.03909000
 H                  1.75914900    3.17806200   -2.92734400
 H                  3.42198900    2.98921400   -3.52124900
 C                  0.10758000    0.00764500    4.39298100
 H                  1.03516600   -0.48131600    4.04278000
 H                  0.29499700    1.09699600    4.44622500
 H                 -0.09911300   -0.35050500    5.41827600
105
5alpha_iBu+_C
 C                 -2.36912800    2.03456500   -0.07923100
 C                 -3.35416400    0.97077100   -0.16669600
 H                 -0.72557600    2.59622200   -1.52165100
 C                 -3.14823600    0.23079200   -1.41169300
 C                 -2.04540400    0.88661300   -2.08165100
 C                 -1.53011700    1.91529100   -1.24085900
 C                 -2.32935300   -2.50006700    0.64832800
 C                 -0.98011000   -2.69559300    1.04321300
 C                 -0.16180300   -2.80620300   -0.12803100
 C                 -1.03748500   -2.59393600   -1.27611800
 C                 -2.39746400   -2.38133000   -0.79825800
 C                 -2.38575400    2.98258200    0.99702700
 H                 -3.44073600    3.54092700    2.78599700
 C                 -3.37637400    2.81794100    1.96683300
 H                 -5.12574600    1.73058600    2.65659500
 C                 -4.34529300    1.77975100    1.89114100
 H                 -5.14307100    0.11698200    0.77544900
 C                 -4.34845100    0.86178400    0.85154100
 H                 -1.12047600   -2.59004800   -3.47288300
 C                 -0.48001300   -2.67559900   -2.59224300
 H                  1.29024100   -3.08510500   -3.73782500
 C                  0.86762100   -2.97358000   -2.73422900
 H                  2.74000500   -3.52836100   -1.77999700
 C                  1.70543700   -3.21492500   -1.60793300
 C                  1.22617000   -3.15890300   -0.29866500
 H                 -0.64944400   -2.84300700    2.06911200
 Si                -3.79912900   -1.52894300   -1.77752600
 C                 -3.85795500   -1.96918200   -3.61806000
 H                 -4.70898800   -1.43542100   -4.08165100
 H                 -4.04734400   -3.05378200   -3.72526300
 H                 -2.95563100   -1.71978100   -4.19736900
 C                 -5.53529900   -1.88195800   -1.11228600
 H                 -5.65954700   -1.76843100   -0.02415900
 H                 -5.80888800   -2.92147100   -1.37413600
 H                 -6.25813100   -1.21099300   -1.61330800
 Zr                -1.13881900   -0.36718400   -0.08996900
 C                 -0.82420600    0.35261400    2.03308600
 H                 -0.31785500    1.28495300    1.66660100
 H                 -1.75330800    0.72884900    2.50815400
 C                  0.09297800   -0.31709400    3.09215100
 C                  1.05080600    0.71442700    3.72967500
 H                  0.48285200    1.50983400    4.24745100
 H                  1.71504200    0.23225400    4.47063400
 H                  1.68847000    1.19933500    2.96696800
 C                 -3.47935100   -2.52601000    1.62908000
 H                 -4.22194000   -3.28006000    1.31629700
 H                 -3.11425000   -2.80255400    2.63038200
 H                 -3.99660000   -1.55823200    1.72247300
 C                 -1.52941200    0.64323500   -3.48230800
 H                 -2.32435800    0.87044200   -4.21483700
 H                 -0.67615300    1.30695500   -3.69514800
 H                 -1.20577700   -0.39461500   -3.65781400
 C                 -1.39122000    4.08437500    1.08517700
 C                 -0.73970400    4.35438500    2.31005800
 C                 -1.08692800    4.89696200   -0.03138500
 C                  0.19776300    5.39109900    2.41102100
 H                 -0.96121900    3.73318400    3.18403300
 C                 -0.15463600    5.93767500    0.07401700
 H                 -1.61887700    4.74154000   -0.97547400
 C                  0.49647000    6.18421000    1.29300800
 H                  0.69496600    5.58048700    3.36771900
 H                  0.05191400    6.56953600   -0.79589600
 H                  1.22318600    6.99869200    1.37355500
 C                  2.09327400   -3.51723000    0.85559500
 C                  3.41854500   -3.03446800    0.93858200
 C                  1.63491200   -4.38975200    1.86954800
 C                  4.25211200   -3.39581300    2.00526000
 H                  3.79585700   -2.36032100    0.16285800
 C                  2.47197400   -4.75661800    2.93092300
 H                  0.63067600   -4.81888600    1.80166900
 C                  3.78044000   -4.25587600    3.00769500
 H                  5.27301300   -3.00358900    2.05156400
 H                  2.10332600   -5.44696100    3.69617700
 H                  4.43151200   -4.54139800    3.83959400
 C                  1.29894500    0.26962100   -0.76383000
 Al                 2.81894000    1.34063400   -1.62375700
 H                  1.65819700   -0.47962300   -0.04013200
 H                  0.73388200    1.09744800   -0.28463900
 C                  4.19644800   -0.08443500   -2.39154700
 C                  3.73688000    2.25511000    0.07106800
 H                  5.20145900   -0.06751500   -2.86943400
 H                  3.54266100   -0.12743900   -3.29080000
 H                  2.95322200    3.04094000   -0.00478600
 H                  4.62851100    2.87864200    0.30921200
 H                  0.74983800   -0.19583700   -1.61618300
 H                  3.52498100    1.65575800    0.97574100
 H                  4.10218600   -1.05582100   -1.87452100
 Al                 5.37793800    1.27710900   -1.06527700
 C                  6.20033200    0.06216500    0.25331100
 H                  6.78975400   -0.73442400   -0.24245200
 H                  6.90306200    0.61510000    0.90762900
 H                  5.46015600   -0.43071800    0.91225600
 C                  6.28721600    2.61904300   -2.18829200
 H                  6.82477900    3.35977500   -1.56287600
 H                  7.04966800    2.14464500   -2.83826900
 H                  5.60509400    3.18684500   -2.84938600
 C                  2.25463000    2.65555700   -2.98713500
 H                  1.73080300    2.17762500   -3.83939000
 H                  1.56818000    3.42107500   -2.57208700
 H                  3.11574000    3.20399800   -3.41541700
 C                 -0.73153400   -1.00482800    4.19453900
 H                 -0.07785000   -1.53881800    4.90727800
 H                 -1.31184500   -0.25358900    4.76302100
 H                 -1.45324100   -1.73203100    3.78306900
 H                  0.73343000   -1.08488700    2.60928900
105
5alpha_iBu+_D
 C                 -0.26119000   -2.94414300   -0.04640400
 C                 -1.69833900   -2.86694300    0.16940100
 H                  1.43181800   -2.21373000    1.24985200
 C                 -1.95140500   -2.21275000    1.45301800
 C                 -0.64474400   -1.92236800    2.01026300
 C                  0.35818900   -2.28898000    1.06974400
 C                 -3.47396400    0.44472500   -0.34937200
 C                 -2.66194100    1.52043900   -0.79264100
 C                 -1.99013300    2.09657100    0.33639100
 C                 -2.34424500    1.28269400    1.49436600
 C                 -3.25767000    0.22647000    1.06908500
 C                  0.29285200   -3.64600400   -1.16824000
 H                 -0.23062700   -4.77068500   -2.92552800
 C                 -0.61358000   -4.19855300   -2.07466600
 H                 -2.68021500   -4.58400100   -2.61919100
 C                 -2.02068100   -4.09897000   -1.89312200
 H                 -3.65270100   -3.45798200   -0.64039400
 C                 -2.57171000   -3.45331600   -0.79606800
 H                 -2.15345900    1.11510800    3.67506500
 C                 -1.83881100    1.65430000    2.77923700
 H                 -0.67728500    3.09190600    3.87394300
 C                 -1.03048000    2.77628100    2.88723200
 H                 -0.13864300    4.49933200    1.90925900
 C                 -0.71013800    3.57816500    1.75574300
 C                 -1.18371600    3.28479900    0.47538400
 H                 -2.63778100    1.89602500   -1.81435800
 Si                -3.58755000   -1.40057400    2.01559700
 C                 -3.74628500   -1.19909600    3.89166500
 H                 -3.91205000   -2.19597600    4.34205500
 H                 -4.63722300   -0.58167200    4.11265800
 H                 -2.88165000   -0.74464800    4.39934600
 C                 -5.15028700   -2.31947400    1.47068800
 H                 -5.26919900   -2.45886100    0.38513000
 H                 -6.03426200   -1.76332500    1.83584000
 H                 -5.16441100   -3.31707000    1.94857400
 Zr                -1.08814700   -0.38225900    0.04355400
 C                 -1.05140400   -0.67900800   -2.22660300
 H                 -0.53816600   -1.62842700   -2.46974600
 H                 -2.10786400   -0.84126400   -2.51908600
 C                 -0.44120900    0.48152600   -3.07724100
 C                 -1.34007600    0.83107200   -4.28174100
 H                 -2.35452900    1.13212500   -3.96170500
 H                 -0.91223100    1.66228800   -4.87196500
 H                 -1.44713400   -0.04514200   -4.94795400
 C                 -4.45244600   -0.27018000   -1.25116100
 H                 -5.47970000   -0.12742500   -0.87197500
 H                 -4.40525600    0.14257000   -2.27105400
 H                 -4.26940400   -1.35438600   -1.31930300
 C                 -0.31330900   -1.45036700    3.40811900
 H                 -0.72260100   -2.16407800    4.14446900
 H                  0.77866100   -1.41458000    3.54806100
 H                 -0.71562800   -0.45511900    3.64896600
 C                  1.76098800   -3.81111200   -1.34638300
 C                  2.36145700   -3.58308000   -2.60500200
 C                  2.58191000   -4.24053300   -0.27818200
 C                  3.73974800   -3.76287500   -2.78559000
 H                  1.74166900   -3.25053200   -3.44406300
 C                  3.95817400   -4.42831200   -0.46353500
 H                  2.12955700   -4.47363900    0.69120700
 C                  4.54360100   -4.18381600   -1.71562300
 H                  4.18603100   -3.57619000   -3.76758500
 H                  4.57315500   -4.78441200    0.36943200
 H                  5.61834000   -4.33259900   -1.85956400
 C                 -0.92001800    4.19922700   -0.66842000
 C                  0.35939600    4.77075800   -0.85428100
 C                 -1.94953700    4.56337600   -1.56689900
 C                  0.60764000    5.65793200   -1.90964200
 H                  1.17187400    4.51047400   -0.16764100
 C                 -1.70214500    5.45684300   -2.61678400
 H                 -2.96267800    4.17975000   -1.41403900
 C                 -0.42211200    6.00186400   -2.79765700
 H                  1.60873300    6.08157200   -2.03789000
 H                 -2.51781800    5.73803400   -3.29031200
 H                 -0.23042600    6.69691000   -3.62078800
 H                 -0.35066800    1.40719200   -2.46680600
 C                  1.21345400    0.74703800    0.16640300
 Al                 3.16014400    1.41731900    0.13422500
 H                  0.62460800    1.56991100   -0.27645800
 H                  1.24643500   -0.15592900   -0.48340700
 C                  4.45212600   -0.23012800    0.53067300
 C                  3.42350800    2.85146800    1.68868000
 H                  4.69526500   -0.96018700    1.33504200
 H                  5.38379200   -0.06180700   -0.03973400
 H                  4.07900900    3.62310600    1.24541200
 H                  3.52449600    2.95969400    2.79268800
 H                  0.90932200    0.51019900    1.20998600
 H                  2.36919800    3.17077100    1.54124500
 H                  3.78685500   -0.84212500   -0.11679900
 Al                 4.53442600    1.04515100    2.34122900
 C                  3.47250400    0.21221400    3.78838400
 H                  3.76404700   -0.84131900    3.97136400
 H                  3.62766300    0.75033400    4.74513400
 H                  2.38274500    0.22377200    3.59114100
 C                  6.41911300    1.61017200    2.42541700
 H                  6.58381900    2.33614600    3.24594500
 H                  7.08654800    0.74867800    2.62583000
 H                  6.77070000    2.08583600    1.48979100
 C                  3.74447700    2.23299800   -1.56212600
 H                  3.79395900    1.48803800   -2.37989700
 H                  3.05726700    3.03342700   -1.89864100
 H                  4.75314000    2.68027400   -1.46820400
 C                  0.97226700    0.12207600   -3.57299100
 H                  1.63884200   -0.18452400   -2.74626800
 H                  0.92444300   -0.72103500   -4.28719200
 H                  1.44481100    0.97746900   -4.08844900
105
5alpha_iBu+_E
 C                 -0.56882500   -2.90040100   -0.14340100
 C                  0.83763400   -3.25788700   -0.03376200
 H                 -1.63263000   -1.72373100   -1.74300100
 C                  1.55544200   -2.73338700   -1.19379500
 C                  0.55439400   -2.07560500   -2.01094000
 C                 -0.69764300   -2.11119300   -1.33534600
 C                  3.31255700   -0.58772500    1.02562100
 C                  2.79268800    0.71210200    1.27364200
 C                  2.65606200    1.40820700    0.02674000
 C                  3.01081700    0.45942700   -1.02168500
 C                  3.40740900   -0.80230400   -0.40670900
 C                 -1.54121900   -3.39528200    0.78855200
 H                 -1.76976000   -4.59576600    2.55950700
 C                 -1.05692800   -4.16917500    1.84712200
 H                  0.62914300   -5.13828400    2.81203900
 C                  0.32055400   -4.49302700    1.98396100
 H                  2.30256200   -4.39326200    1.14337700
 C                  1.26541900   -4.06190500    1.06425100
 H                  3.35043000    0.23133800   -3.17941500
 C                  3.00839300    0.89592800   -2.38334100
 H                  2.70873100    2.56550800   -3.70213200
 C                  2.67252800    2.21022500   -2.66777800
 H                  2.18120200    4.18265000   -1.90954600
 C                  2.35463700    3.13721900   -1.63658500
 C                  2.35298000    2.78404300   -0.28604300
 H                  2.62406400    1.12992600    2.26527900
 Si                 3.44607300   -2.48507200   -1.31095900
 C                  4.10740600   -2.42380700   -3.08452400
 H                  4.12981300   -3.45597600   -3.48252000
 H                  5.14783400   -2.04834000   -3.07571400
 H                  3.52668500   -1.81025800   -3.79077400
 C                  4.47946700   -3.80349100   -0.42995900
 H                  4.31035300   -3.89351200    0.65409800
 H                  5.54947900   -3.56643200   -0.58200000
 H                  4.28874100   -4.78981200   -0.89281500
 Zr                 0.98102000   -0.67870800    0.05293000
 C                  0.29806600   -0.88588900    2.24512900
 H                 -0.06607400   -1.92595400    2.35304800
 H                  1.17454200   -0.81155300    2.91906000
 C                 -0.81072100    0.06000700    2.79862100
 C                 -0.32452200    1.50571100    3.00375500
 H                  0.07002500    1.96361900    2.07831700
 H                 -1.14117900    2.15150200    3.37435800
 H                  0.48783800    1.53750000    3.75459800
 C                  3.73933800   -1.52682900    2.13032100
 H                  4.80858100   -1.77701300    2.01592900
 H                  3.60598900   -1.04603200    3.11200300
 H                  3.17122500   -2.47130200    2.14236100
 C                  0.69883700   -1.53193100   -3.41430300
 H                  0.89524900   -2.36428100   -4.11405500
 H                 -0.23615100   -1.04260600   -3.73491200
 H                  1.51567800   -0.80424200   -3.52446800
 C                 -3.00231200   -3.17678800    0.61143800
 C                 -3.82158300   -2.85881500    1.71772600
 C                 -3.61900500   -3.35789200   -0.64854100
 C                 -5.20726500   -2.71812800    1.56919400
 H                 -3.36513900   -2.70985300    2.70124100
 C                 -5.00611100   -3.22174700   -0.79411600
 H                 -3.01385200   -3.66059300   -1.50912600
 C                 -5.80557600   -2.89823800    0.31301300
 H                 -5.82196500   -2.46742700    2.43939800
 H                 -5.46653200   -3.39091200   -1.77305400
 H                 -6.88967100   -2.79860500    0.19958300
 C                  2.12961700    3.81205200    0.76606600
 C                  1.13963700    4.80771600    0.59747600
 C                  2.93555500    3.86450900    1.92665400
 C                  0.94654600    5.80466900    1.56253300
 H                  0.51469100    4.79889800   -0.30227100
 C                  2.74591700    4.86592700    2.88728200
 H                  3.74780900    3.14326000    2.05625200
 C                  1.74606300    5.83467700    2.71470500
 H                  0.17047200    6.56202600    1.41263600
 H                  3.39203100    4.89667500    3.77028400
 H                  1.59795200    6.61429600    3.46813700
 H                 -1.66416900    0.07625000    2.08797800
 C                 -0.66243800    1.12267500   -0.75516900
 Al                -1.96470700    2.38649300   -1.72841200
 H                 -0.08042400    1.73613400   -0.04630600
 H                 -1.26397000    0.33210300   -0.26315300
 C                 -2.74401600    3.78436900   -0.33119700
 C                 -3.57526700    1.19989700   -2.46199000
 H                 -3.43972800    3.86766700    0.53474700
 H                 -2.84591000    4.72746700   -0.89891100
 H                 -2.79929500    0.46239700   -2.76540600
 H                 -3.95675100    1.65592800   -3.39329400
 H                 -0.03184300    0.73129300   -1.58940600
 H                 -4.37084600    0.52615800   -2.07225000
 H                 -1.76203100    3.80674500    0.18791300
 Al                -4.42157300    2.39440900   -0.78342200
 C                 -4.70702900    1.22459900    0.78000600
 H                 -5.03366700    1.81589500    1.65927200
 H                 -5.50965900    0.48729800    0.58023500
 H                 -3.81561200    0.64665100    1.09136500
 C                 -5.75524800    3.53899800   -1.67404700
 H                 -6.58803600    2.93787000   -2.08973600
 H                 -6.20768600    4.25440300   -0.95900100
 H                 -5.33097100    4.13155800   -2.50719100
 C                 -1.23473700    3.38175000   -3.26782700
 H                 -0.45986700    4.11398600   -2.96856900
 H                 -0.76562700    2.70593500   -4.01031600
 H                 -2.02710700    3.94621500   -3.79694600
 C                 -1.35269900   -0.48766300    4.13781800
 H                 -1.73622000   -1.51686700    4.02657600
 H                 -0.54966600   -0.50915100    4.89831800
 H                 -2.17217300    0.14663400    4.52502800
105
5alpha_iBu+_F
 C                 -2.14523900    2.00701500   -0.37441200
 C                 -3.04725500    0.97816000   -0.86334600
 H                 -0.14899600    2.67320400   -1.17917900
 C                 -2.45685900    0.35142500   -2.04660600
 C                 -1.20753300    1.04244000   -2.27701700
 C                 -0.99100200    1.98137000   -1.22475200
 C                 -2.21767700   -2.58089700   -0.09946900
 C                 -1.04170000   -2.83654900    0.65263200
 C                  0.08927100   -2.84004300   -0.22869800
 C                 -0.41004100   -2.49632600   -1.55481600
 C                 -1.85562700   -2.31163700   -1.48103400
 C                 -2.50878400    2.86077400    0.72200000
 H                 -4.10051000    3.32687900    2.08819700
 C                 -3.77045900    2.66391200    1.28233500
 H                 -5.65989800    1.59372000    1.25305800
 C                 -4.66610400    1.66999600    0.80145900
 H                 -5.04965400    0.10823100   -0.63282900
 C                 -4.32323100    0.82369000   -0.24164000
 H                  0.15652700   -2.26700400   -3.66509700
 C                  0.51020900   -2.45392500   -2.64895500
 H                  2.54466100   -2.77333300   -3.25830100
 C                  1.84373100   -2.75763600   -2.41775000
 H                  3.36142000   -3.42629500   -1.01216200
 C                  2.31645100   -3.11943400   -1.12409100
 C                  1.47284700   -3.18491900   -0.01400500
 H                 -1.02383000   -3.08140800    1.71372400
 Si                -2.92211900   -1.36139700   -2.75314100
 C                 -2.40933400   -1.61731000   -4.55789300
 H                 -3.09934800   -1.04106500   -5.20288500
 H                 -2.52214000   -2.68565300   -4.82160300
 H                 -1.38353100   -1.30754800   -4.81126300
 C                 -4.76626100   -1.78043300   -2.67873600
 H                 -5.21158800   -1.77409500   -1.67203600
 H                 -4.91672700   -2.78971400   -3.10616300
 H                 -5.32705100   -1.06487000   -3.30888700
 Zr                -0.93937100   -0.39628800   -0.22580700
 C                 -1.23303000   -0.07821600    1.97188400
 H                 -0.14269100   -0.40109700    1.95692100
 H                 -1.21173900    1.02424100    2.10888900
 C                 -1.86097000   -0.72537300    3.22318700
 H                 -1.92601700   -1.81851500    3.05814700
 C                 -0.96836700   -0.50654100    4.46543100
 H                 -0.85039800    0.57275300    4.67877500
 H                 -1.41442200   -0.98142300    5.35860300
 H                  0.03949900   -0.93618600    4.31923500
 C                 -3.60555600   -2.67537400    0.48727500
 H                 -4.15245700   -3.50939900    0.01206000
 H                 -3.55206600   -2.87456800    1.56830900
 H                 -4.19834800   -1.75949700    0.34167500
 C                 -0.29575400    0.94348700   -3.47962800
 H                 -0.84390700    1.25598300   -4.38629100
 H                  0.56711500    1.61805800   -3.36195700
 H                  0.09197200   -0.07062200   -3.66203800
 C                 -1.60065900    3.92730900    1.22442400
 C                 -1.37402600    4.07099000    2.61203300
 C                 -0.97122100    4.83667800    0.34349900
 C                 -0.53392500    5.08007900    3.10223200
 H                 -1.85349800    3.37622000    3.30981900
 C                 -0.13850700    5.85032200    0.83673300
 H                 -1.17612400    4.77907200   -0.73039700
 C                  0.08905000    5.97155200    2.21649000
 H                 -0.36816200    5.17100700    4.18040900
 H                  0.32063000    6.56039800    0.14111100
 H                  0.73886300    6.76453600    2.59956900
 C                  1.97350300   -3.64564300    1.30901900
 C                  3.20288300   -3.16928500    1.81797000
 C                  1.26166300   -4.60243000    2.06860300
 C                  3.69534600   -3.61800900    3.05032200
 H                  3.77494700   -2.43127700    1.24554000
 C                  1.75967000   -5.05700700    3.29621400
 H                  0.33415100   -5.02704200    1.67244100
 C                  2.97359400   -4.56164500    3.79580400
 H                  4.64591400   -3.22920600    3.42896700
 H                  1.20165100   -5.81116600    3.85999400
 H                  3.35909600   -4.91521400    4.75693700
 C                  1.60457600    0.30065900   -0.14579000
 Al                 3.43407600    1.15879800    0.21942500
 H                  1.62919200   -0.65350600    0.41032500
 H                  0.93850700    1.06043400    0.31479400
 C                  3.42649000    3.13682200   -0.57542700
 C                  4.97133500    0.06894800   -0.77765200
 H                  4.08422200    3.75164700    0.06589800
 H                  2.39707300    3.24020200   -0.16742400
 H                  4.40113200   -0.86090000   -0.56479900
 H                  5.83688400    0.10230100   -0.09108700
 H                  1.42121500    0.16462700   -1.22872000
 H                  5.38499300   -0.16327400   -1.78555000
 H                  3.33261700    3.67442500   -1.54561900
 Al                 4.72978100    1.94759400   -1.92485000
 C                  3.75890700    1.50974600   -3.59218500
 H                  3.32101200    2.40960300   -4.06864000
 H                  4.45456800    1.07174400   -4.33629300
 H                  2.93987200    0.77789000   -3.45339700
 C                  6.47070700    2.85743000   -1.78149000
 H                  7.25517700    2.31276600   -2.34313800
 H                  6.42471300    3.87777000   -2.21124000
 H                  6.82390500    2.95795100   -0.73744800
 C                  3.88601100    1.27835100    2.13477200
 H                  3.13317500    1.87206900    2.69073600
 H                  3.92323600    0.28052100    2.61440200
 H                  4.86876700    1.75927600    2.30340000
 C                 -3.28540900   -0.21255100    3.49294400
 H                 -3.28055300    0.87148700    3.71076000
 H                 -3.94961800   -0.37879100    2.62869100
 H                 -3.71931800   -0.72818200    4.36860500
105
5alpha_iBu+_G
 C                 -2.27390000    1.98413000   -0.24216000
 C                 -3.25860700    0.91561500   -0.27621400
 H                 -0.62886700    2.47099600   -1.70306900
 C                 -3.03966000    0.10373200   -1.47368100
 C                 -1.93062500    0.71693300   -2.16919900
 C                 -1.42800100    1.79970000   -1.38565500
 C                 -2.17306600   -2.50512900    0.74569700
 C                 -0.81966700   -2.67629500    1.13713100
 C                 -0.00843600   -2.83634500   -0.03388300
 C                 -0.89295800   -2.68610100   -1.18301600
 C                 -2.25126100   -2.45512200   -0.70458200
 C                 -2.31340100    3.00344200    0.76950600
 H                 -3.43516800    3.70962400    2.46054300
 C                 -3.34524700    2.92357800    1.70426600
 H                 -5.12970700    1.90564100    2.40704200
 C                 -4.31934800    1.88884400    1.67192900
 H                 -5.07906900    0.13763900    0.67176700
 C                 -4.28515800    0.88616300    0.71559900
 H                 -0.99682000   -2.80572600   -3.37467500
 C                 -0.34785500   -2.83910400   -2.49694700
 H                  1.41500200   -3.29830300   -3.63496200
 C                  1.00050900   -3.13502400   -2.63512200
 H                  2.88594100   -3.62169700   -1.66746700
 C                  1.84994000   -3.30689400   -1.50477900
 C                  1.38003900   -3.18606800   -0.19598500
 H                 -0.47525200   -2.76053000    2.16714000
 Si                -3.66941600   -1.68148500   -1.72851700
 C                 -3.73127600   -2.23971200   -3.53702300
 H                 -4.60088300   -1.75765500   -4.02236500
 H                 -3.89436500   -3.33323800   -3.57298400
 H                 -2.84263300   -2.00453600   -4.14272600
 C                 -5.39767100   -2.02506500   -1.03768600
 H                 -5.51716200   -1.87042900    0.04579600
 H                 -5.65992900   -3.07762200   -1.25543400
 H                 -6.13185000   -1.38410600   -1.56099700
 Zr                -1.03006600   -0.39880500   -0.09510900
 C                 -0.63135100    0.27168300    2.00093700
 H                  0.40595200   -0.07993500    1.69207700
 H                 -0.59226300    1.38091100    1.94660300
 C                 -0.82065300   -0.14926600    3.47137900
 H                 -0.89059300   -1.25360100    3.51409700
 C                  0.39895600    0.26240700    4.32615800
 H                  0.53026000    1.36110100    4.31886700
 H                  0.26879800   -0.05602800    5.37680100
 H                  1.33109300   -0.19379700    3.94558200
 C                 -3.31693700   -2.48607700    1.73163100
 H                 -3.95399600   -3.37485800    1.57326300
 H                 -2.93504600   -2.52087400    2.76343400
 H                 -3.95732000   -1.59573500    1.63799200
 C                 -1.41737500    0.41078900   -3.55873300
 H                 -2.20502300    0.63601600   -4.29994100
 H                 -0.54549700    1.04147200   -3.79464600
 H                 -1.12081000   -0.63964200   -3.70102600
 C                 -1.32139200    4.11195400    0.81065200
 C                 -0.70098100    4.46243500    2.03129500
 C                 -0.99642400    4.85771600   -0.34588300
 C                  0.22532400    5.51245700    2.09102700
 H                 -0.94029100    3.89594000    2.93755400
 C                 -0.07592600    5.91261400   -0.28207000
 H                 -1.50532300    4.64044700   -1.29052100
 C                  0.54345800    6.23964400    0.93446100
 H                  0.69748100    5.76455300    3.04592300
 H                  0.14506300    6.49354800   -1.18344300
 H                  1.26032900    7.06530700    0.98259900
 C                  2.25519500   -3.48288700    0.96981800
 C                  3.56969300   -2.97023100    1.03434800
 C                  1.81370700   -4.32701400    2.01480800
 C                  4.40927700   -3.27547700    2.11367300
 H                  3.93055700   -2.31524400    0.23520300
 C                  2.65760800   -4.63870500    3.08820500
 H                  0.81791200   -4.77798600    1.96264600
 C                  3.95555100   -4.10889000    3.14616400
 H                  5.42160300   -2.86045300    2.14847200
 H                  2.30301400   -5.30842500    3.87798800
 H                  4.61211000   -4.35052300    3.98754300
 C                  1.39312800    0.20691900   -0.96555400
 Al                 2.91243400    1.06879100   -2.05347000
 H                  1.79248700   -0.50050100   -0.22141500
 H                  0.88421600    1.07563900   -0.50000600
 C                  4.63979500   -0.15471700   -1.90150700
 C                  3.39298700    2.95678300   -1.18113600
 H                  5.32835400   -0.57519200   -1.13483300
 H                  5.24193500    0.00103900   -2.81518000
 H                  2.30316300    3.15722500   -1.09251000
 H                  3.77528400    3.58782200   -2.00452700
 H                  0.77231800   -0.29940700   -1.73962300
 H                  3.76668300    3.41228400   -0.23581300
 H                  3.96994300   -1.02192000   -2.09326600
 Al                 4.97805600    1.55863000   -0.51689900
 C                  4.59198200    1.00223900    1.34098300
 H                  5.30152500    0.22415800    1.68697300
 H                  4.71034000    1.86098700    2.03246100
 H                  3.57205500    0.60126400    1.49900000
 C                  6.64421800    2.36363800   -1.19206600
 H                  6.88043800    3.30244200   -0.65310700
 H                  7.50786200    1.68618400   -1.04111900
 H                  6.60255300    2.60645600   -2.27100900
 C                  2.56478500    1.40208500   -3.96777300
 H                  2.23814000    0.48631200   -4.49892100
 H                  1.77565800    2.16502100   -4.12154800
 H                  3.47014000    1.77298700   -4.48631900
 C                 -2.11437600    0.42332800    4.07361600
 H                 -2.07850800    1.52805200    4.10697100
 H                 -2.99990300    0.13443600    3.48345900
 H                 -2.25144800    0.06074000    5.10827800
105
5alpha_iBu+_H
 C                 -2.37032100    2.01901600   -0.02783400
 C                 -3.34136700    0.93882700    0.00218600
 H                 -0.86055500    2.55589300   -1.61536500
 C                 -3.22202600    0.15736100   -1.22932500
 C                 -2.18370800    0.80182700   -2.00588100
 C                 -1.62384500    1.86894700   -1.24677100
 C                 -2.21242600   -2.49975100    0.84198300
 C                 -0.83458300   -2.67338000    1.13622400
 C                 -0.10968400   -2.81948000   -0.09140100
 C                 -1.07471800   -2.64940400   -1.17358300
 C                 -2.39456000   -2.42828000   -0.59769100
 C                 -2.31206300    3.00466900    1.01193200
 H                 -3.21451400    3.60598600    2.86885200
 C                 -3.20872700    2.85658100    2.07126900
 H                 -4.86850400    1.76423400    2.94792500
 C                 -4.16030100    1.80108400    2.11453200
 H                 -5.02721300    0.09310600    1.12772300
 C                 -4.24103300    0.85045100    1.10783700
 H                 -1.32962800   -2.71971200   -3.35636700
 C                 -0.62208100   -2.77299500   -2.52613800
 H                  1.05448800   -3.21273800   -3.79444200
 C                  0.71190800   -3.07008600   -2.76470200
 H                  2.65510500   -3.59409000   -1.94283800
 C                  1.63682700   -3.27313200   -1.70049400
 C                  1.26140100   -3.17697000   -0.35961200
 H                 -0.42451600   -2.78393200    2.13789800
 Si                -3.87684600   -1.61923500   -1.49027900
 C                 -4.07396600   -2.11690000   -3.30676100
 H                 -4.95891200   -1.59736700   -3.72038000
 H                 -4.27035800   -3.20411900   -3.36352900
 H                 -3.21904600   -1.88863200   -3.96184800
 C                 -5.55199100   -1.96495400   -0.68080400
 H                 -5.58598700   -1.83084900    0.41119500
 H                 -5.84196500   -3.01014500   -0.89857400
 H                 -6.31648700   -1.30561900   -1.13292100
 Zr                -1.11011600   -0.37931500   -0.05127800
 C                 -0.63443600    0.41322300    2.01005100
 H                 -0.15163300    1.31802200    1.54940600
 H                 -1.51428200    0.82800800    2.54302200
 C                  0.36509900   -0.20952600    3.02022200
 H                  0.98481200   -0.97945100    2.51334000
 C                  1.34257200    0.85762500    3.56176400
 H                  0.79360300    1.65499600    4.09688800
 H                  2.06656000    0.40968000    4.26739000
 H                  1.91659500    1.33165500    2.74449700
 C                 -3.28240800   -2.50888600    1.90886100
 H                 -4.00333400   -3.31992400    1.70595500
 H                 -2.83140200   -2.69348800    2.89607300
 H                 -3.84428400   -1.56451900    1.97298600
 C                 -1.76741600    0.51073300   -3.43011000
 H                 -2.61359200    0.70944500   -4.11175900
 H                 -0.93304400    1.16574900   -3.72755300
 H                 -1.45052400   -0.53146200   -3.59060700
 C                 -1.34623800    4.13448200    0.96922300
 C                 -0.59389500    4.47269100    2.11686400
 C                 -1.17901500    4.91450900   -0.19834400
 C                  0.30492500    5.54782100    2.09386900
 H                 -0.70762500    3.87674600    3.02833100
 C                 -0.28494300    5.99328800   -0.21651300
 H                 -1.78974200    4.70355800   -1.08219500
 C                  0.46441900    6.31049500    0.92723700
 H                  0.88087400    5.79145200    2.99239100
 H                 -0.18590800    6.59938800   -1.12286000
 H                  1.16029000    7.15518500    0.91227200
 C                  2.21432400   -3.51090300    0.73241200
 C                  3.54677800   -3.04285600    0.69473500
 C                  1.83005900   -4.34822100    1.80557000
 C                  4.45821500   -3.38288500    1.70279500
 H                  3.86527500   -2.39343600   -0.12670000
 C                  2.74501900   -4.69400000    2.80782800
 H                  0.81965900   -4.76724000    1.83030500
 C                  4.06015600   -4.20712400    2.76523100
 H                  5.48291800   -3.00067100    1.65953600
 H                  2.43143500   -5.35672200    3.62053200
 H                  4.77267700   -4.47486200    3.55137900
 C                  1.25708500    0.22271900   -0.92916200
 Al                 2.73486400    1.15290600   -2.01237500
 H                  1.63300900   -0.37451000   -0.08132700
 H                  0.66847200    1.10791400   -0.60861200
 C                  4.41885500   -0.11717500   -2.22821900
 C                  3.34191000    2.89055700   -0.93378000
 H                  5.21719200   -0.60251800   -1.62319800
 H                  4.86508000    0.11359300   -3.21249700
 H                  3.60183200    3.65600100   -1.68782900
 H                  3.85132200    3.19096900    0.01002300
 H                  0.71953100   -0.40071900   -1.68184000
 H                  2.27779000    3.05310500   -0.65637900
 H                  3.71029100   -0.96203800   -2.37364800
 Al                 5.02119700    1.45229400   -0.75675000
 C                  5.02727200    0.68646000    1.06432600
 H                  5.83475900   -0.06518300    1.17495400
 H                  5.23510000    1.47622500    1.81450500
 H                  4.08389200    0.19371200    1.36781700
 C                  6.51449500    2.36360600   -1.66230700
 H                  6.84583500    3.25306800   -1.09069600
 H                  7.39609800    1.69850400   -1.75184800
 H                  6.25681000    2.70633100   -2.68270300
 C                  2.18797900    1.74734300   -3.81436500
 H                  1.85187200    0.90219200   -4.44730000
 H                  1.35489100    2.47763800   -3.78018400
 H                  3.02196300    2.24022900   -4.35054600
 C                 -0.36873600   -0.87919800    4.19548400
 H                 -0.92417900   -0.12203600    4.78054000
 H                 -1.10192300   -1.63143800    3.85576700
 H                  0.34195500   -1.38013100    4.87686700
88
6alpha_iBu+_propene_A
 C                 -2.75338700    0.47955300   -0.03905500
 C                 -2.23712300    1.74454200   -0.54275400
 H                 -2.46059800   -0.50149700    1.96744500
 C                 -1.43196800    2.37335800    0.49661600
 C                 -1.50442700    1.48511400    1.64655800
 C                 -2.23615300    0.32258100    1.29128300
 C                  1.33131000    1.89223000   -1.60312000
 C                  2.13712000    0.71714700   -1.46726400
 C                  2.65084800    0.65476400   -0.12944400
 C                  2.05482900    1.75775600    0.59930400
 C                  1.21517200    2.53599700   -0.31683200
 C                 -3.69653300   -0.30024200   -0.80029700
 H                 -4.80261500   -0.34642400   -2.64321400
 C                 -4.05663700    0.19565400   -2.05378400
 H                 -3.89247300    1.77696900   -3.53701700
 C                 -3.53720600    1.41960400   -2.56553300
 H                 -2.32148200    3.16346600   -2.22025200
 C                 -2.64135900    2.19102000   -1.84013200
 H                  2.06683500    2.84956300    2.50308400
 C                  2.44061000    1.98324700    1.95395800
 H                  3.71522800    1.32887700    3.55454100
 C                  3.37845700    1.14025800    2.53066400
 H                  4.71291300   -0.55796100    2.29989400
 C                  3.94875000    0.05511400    1.81204700
 C                  3.61491300   -0.21364600    0.48450000
 H                  2.47785000    0.10209200   -2.29882300
 Si                -0.15244400    3.76141700    0.21255000
 C                  0.24147100    4.78210900    1.75682800
 H                 -0.61052900    5.46005600    1.95359900
 H                  1.12944900    5.41252800    1.56302800
 H                  0.42377200    4.20330600    2.67542200
 C                 -0.61472300    5.01908400   -1.12504600
 H                 -0.74363900    4.61231800   -2.13998200
 H                  0.18526600    5.78200400   -1.17195200
 H                 -1.54951700    5.53564900   -0.83739900
 Zr                -0.06396500    0.41331900   -0.13594100
 C                  0.41945800   -1.26515000    1.25121000
 H                 -0.27685300   -1.77045000    0.50292600
 H                  1.44267000   -1.58896800    0.96562100
 C                  0.08080800   -1.83954200    2.63955600
 H                 -0.91002400   -1.45345800    2.94874200
 C                  1.10528400   -1.40856900    3.70350300
 H                  2.10824700   -1.81106800    3.46927500
 H                  1.19114400   -0.31099000    3.77017200
 H                  0.81279600   -1.79455000    4.69650100
 C                 -0.02693900   -3.38048400    2.59328500
 H                  0.93337400   -3.83245000    2.28018900
 H                 -0.28279200   -3.78661300    3.58899600
 H                 -0.80752000   -3.70936200    1.88286500
 C                 -0.96326300   -1.08947900   -2.08430200
 H                 -1.55074600   -1.76708700   -1.45216300
 H                 -1.49435100   -0.24498300   -2.54451100
 C                  0.27506200   -1.45559600   -2.52962700
 H                  0.75145600   -0.82536900   -3.29173600
 C                  0.99852900   -2.71607900   -2.17047000
 H                  1.07909700   -3.33907000   -3.08282400
 H                  2.03329500   -2.51144500   -1.84176300
 H                  0.47405100   -3.29413700   -1.39343900
 C                  0.80504100    2.36752200   -2.94004900
 H                  1.26698700    3.33559800   -3.20303400
 H                  1.06850100    1.64877600   -3.73362300
 H                 -0.28793600    2.50403500   -2.95901600
 C                 -1.01307400    1.75360800    3.04889300
 H                  0.05711100    2.00488400    3.09724300
 H                 -1.57614100    2.60326200    3.47593700
 H                 -1.18463900    0.87634200    3.69089600
 C                  4.26192800   -1.32853400   -0.25967900
 C                  4.82379600   -1.13035900   -1.54217100
 C                  4.35654000   -2.61257000    0.32349500
 C                  5.44856300   -2.18539600   -2.22069400
 H                  4.81321900   -0.13122300   -1.98968900
 C                  4.97541000   -3.66799800   -0.36056400
 H                  3.92966900   -2.78484900    1.31739700
 C                  5.52030000   -3.45943300   -1.63626700
 H                  5.89581100   -2.00731700   -3.20396600
 H                  5.03358600   -4.65616000    0.10672400
 H                  6.00893100   -4.28192000   -2.16770500
 C                 -4.28035300   -1.56642200   -0.28226100
 C                 -4.37042800   -2.70072000   -1.12201400
 C                 -4.79046200   -1.66316000    1.03279900
 C                 -4.93376700   -3.89636600   -0.65678000
 H                 -3.98677000   -2.64550900   -2.14683900
 C                 -5.36199500   -2.85668300    1.49184600
 H                 -4.78214600   -0.78365500    1.68406300
 C                 -5.42923000   -3.97935700    0.65260200
 H                 -4.98725100   -4.76490300   -1.32073900
 H                 -5.76804800   -2.90632000    2.50709400
 H                 -5.87340600   -4.91142700    1.01514400
88
6alpha_iBu+_propene_B
 C                 -2.68533900    0.52956700   -0.01913100
 C                 -2.17412600    1.79443500   -0.53207300
 H                 -2.40659200   -0.42044000    2.00538000
 C                 -1.36213500    2.43103700    0.49987600
 C                 -1.44558900    1.56136500    1.66045400
 C                 -2.17966000    0.39381600    1.31833000
 C                  1.33546100    1.86722700   -1.66937100
 C                  2.10003400    0.66743800   -1.54086800
 C                  2.65562400    0.60546400   -0.22041500
 C                  2.11831200    1.73880400    0.51340700
 C                  1.27452000    2.52943600   -0.38500500
 C                 -3.61245700   -0.26674400   -0.78682200
 H                 -4.72068000   -0.31986000   -2.62891100
 C                 -3.97975500    0.22943900   -2.03988300
 H                 -3.85275400    1.82291100   -3.51301800
 C                 -3.48549900    1.46567800   -2.54609700
 H                 -2.28814500    3.22193300   -2.19867600
 C                 -2.59511800    2.24411500   -1.82213300
 H                  2.20766500    2.84132100    2.40955500
 C                  2.54357900    1.96117300    1.85767000
 H                  3.83987400    1.28066300    3.42990000
 C                  3.46956400    1.09396800    2.41733500
 H                  4.74142800   -0.64832700    2.16851700
 C                  3.98385500   -0.01624500    1.69477300
 C                  3.60440300   -0.29055600    0.37977400
 H                  2.35133000   -0.00109800   -2.36475500
 Si                -0.05333900    3.78717500    0.17054000
 C                  0.40478000    4.80828800    1.69668000
 H                 -0.42274200    5.51080200    1.91068900
 H                  1.30432000    5.41232800    1.47430300
 H                  0.59615600    4.23137800    2.61448800
 C                 -0.52590100    5.04728500   -1.16112800
 H                 -0.68360800    4.63836800   -2.17106000
 H                  0.28588900    5.79600700   -1.22921800
 H                 -1.44502700    5.58092900   -0.85483500
 Zr                -0.02858300    0.44438200   -0.10396000
 C                  0.46076200   -1.16469000    1.35725500
 H                 -0.27352200   -1.64080800    0.61621300
 H                  1.46744000   -1.52070900    1.05424300
 C                  0.12364900   -1.72434600    2.74827800
 H                 -0.85520800   -1.31620400    3.06646000
 C                  1.17146800   -1.30709100    3.79572400
 H                  2.16214800   -1.73338100    3.55260800
 H                  1.28073900   -0.21123900    3.85137900
 H                  0.88089900   -1.67833800    4.79477200
 C                 -0.01469600   -3.26379100    2.71184100
 H                  0.93297600   -3.73620500    2.39071000
 H                 -0.26614300   -3.65776900    3.71337800
 H                 -0.81103800   -3.58174600    2.01390400
 C                 -0.62856300   -0.74946000   -2.45595600
 H                 -1.52091300   -0.11118700   -2.49498400
 H                  0.19381200   -0.50716200   -3.13583800
 C                 -0.65065600   -1.94417400   -1.79710600
 C                  0.40842500   -3.00254300   -1.90016700
 H                  0.67109200   -3.42193900   -0.91466800
 H                 -0.00424700   -3.83916700   -2.49792400
 H                  1.32166000   -2.63825900   -2.39724900
 H                 -1.55292300   -2.20586300   -1.22376300
 C                 -0.95400300    1.85253300    3.05840200
 H                 -1.51017900    2.71593700    3.46625200
 H                 -1.13405700    0.99125600    3.71936900
 H                  0.11802300    2.09722100    3.10329800
 C                  0.81379700    2.36935300   -2.99782400
 H                  1.30742500    3.32405700   -3.25164100
 H                  1.05102100    1.65233800   -3.80060700
 H                 -0.27381300    2.54303900   -3.01008400
 C                  4.18721500   -1.44027500   -0.36249900
 C                  4.69263600   -1.29181300   -1.67460700
 C                  4.28168000   -2.70930500    0.25300500
 C                  5.26581700   -2.37846900   -2.34824200
 H                  4.68178900   -0.30626700   -2.15087600
 C                  4.84868400   -3.79655600   -0.42565100
 H                  3.89772900   -2.84415900    1.27012100
 C                  5.34036500   -3.63600000   -1.72962400
 H                  5.67096800   -2.23817500   -3.35553500
 H                  4.90884600   -4.77183000    0.06782100
 H                  5.78910400   -4.48326700   -2.25728800
 C                 -4.20970500   -1.52626100   -0.26483300
 C                 -4.34105700   -2.65400300   -1.10881900
 C                 -4.70428900   -1.61883800    1.05651100
 C                 -4.92649700   -3.83828000   -0.64207100
 H                 -3.97426800   -2.60192600   -2.14005900
 C                 -5.29657600   -2.80149900    1.51800500
 H                 -4.66980600   -0.74322300    1.71165700
 C                 -5.40316400   -3.91776300    0.67464500
 H                 -5.01245000   -4.70064000   -1.31066500
 H                 -5.68914800   -2.84638500    2.53875600
 H                 -5.86410600   -4.84094400    1.03886500
88
6alpha_iBu+_propene_C
 C                 -2.75333200    0.50939500   -0.02566000
 C                 -2.17685700    1.71129000   -0.61017500
 H                 -2.51449100   -0.34752100    2.04425900
 C                 -1.37162700    2.38757300    0.40094900
 C                 -1.48540000    1.58046100    1.60488000
 C                 -2.25365800    0.42130300    1.31732300
 C                  1.34062200    1.69272200   -1.68667800
 C                  2.10207900    0.49852100   -1.46856100
 C                  2.63237000    0.52359100   -0.13543000
 C                  2.07755500    1.69784200    0.51411800
 C                  1.26088900    2.43596900   -0.45324100
 C                 -3.71308300   -0.28669200   -0.74785100
 H                 -4.78296600   -0.42806000   -2.60703800
 C                 -4.02402900    0.12489000   -2.04477100
 H                 -3.74152200    1.56469900   -3.64933400
 C                 -3.43172300    1.27495800   -2.64040900
 H                 -2.13019900    2.97488700   -2.40810400
 C                 -2.51852500    2.06179000   -1.95407900
 H                  2.13011700    2.93315800    2.32914600
 C                  2.49604800    2.03002500    1.83776400
 H                  3.81627900    1.50712500    3.44980300
 C                  3.45871100    1.24403100    2.44972200
 H                  4.78902600   -0.46558200    2.31627800
 C                  4.02040000    0.11459800    1.79620100
 C                  3.63236600   -0.27981300    0.51487200
 H                  2.41627600   -0.19019900   -2.25229200
 Si                -0.06398500    3.72845800    0.03423900
 C                  0.38965500    4.80336000    1.52572100
 H                 -0.42962000    5.52838300    1.69052900
 H                  1.30337500    5.38248200    1.29489200
 H                  0.55173300    4.26677900    2.47264600
 C                 -0.54055900    4.97732400   -1.30951900
 H                 -0.82599800    4.57129600   -2.29259600
 H                  0.31438100    5.66175700   -1.46678900
 H                 -1.38819900    5.58334100   -0.93796800
 Zr                -0.06194200    0.35941100   -0.10231000
 C                  0.40517400   -1.21506800    1.40659700
 H                 -0.28874900   -1.76801900    0.68656900
 H                  1.42916000   -1.56752100    1.16308500
 C                  0.05093200   -1.68765000    2.82875900
 H                 -0.92812500   -1.25606100    3.11356400
 C                  1.09751300   -1.21159400    3.85132700
 H                  2.08597500   -1.65739600    3.63525000
 H                  1.21243600   -0.11489300    3.83720700
 H                  0.80543200   -1.51691500    4.87197400
 C                 -0.09363600   -3.22513200    2.88454200
 H                  0.85418700   -3.71867300    2.59844600
 H                 -0.35396500   -3.55787700    3.90594700
 H                 -0.88606400   -3.58072700    2.20036600
 C                  0.11018200   -1.99203000   -2.37682800
 H                  0.45057000   -2.81530000   -1.73064000
 C                 -0.98561700   -1.28886400   -1.97646600
 H                 -1.44981100   -0.52790600   -2.61805300
 H                 -1.58046100   -1.66194100   -1.13272500
 C                  0.82021500   -1.85587100   -3.68495600
 H                  1.91733500   -1.88982800   -3.56612400
 H                  0.55467700   -2.73955100   -4.29992600
 H                  0.52583100   -0.95210000   -4.24079700
 C                 -1.00348500    1.92788200    2.99332000
 H                  0.07317200    2.14999400    3.04212300
 H                 -1.54559400    2.82112300    3.35324400
 H                 -1.21128900    1.10266600    3.69102800
 C                  0.83155100    2.10496800   -3.04946400
 H                  1.69535700    2.30153200   -3.71094000
 H                  0.22247500    1.32110200   -3.53246900
 H                  0.23342300    3.02394300   -3.00526100
 C                  4.30243500   -1.42342500   -0.15930000
 C                  3.56750300   -2.40740200   -0.85545800
 C                  5.70712000   -1.56345100   -0.09290800
 C                  4.20904200   -3.49808700   -1.45752900
 H                  2.47610000   -2.33328600   -0.88681600
 C                  6.34976300   -2.64850900   -0.70226200
 H                  6.29986500   -0.79988700    0.42107900
 C                  5.60453700   -3.62073400   -1.38614300
 H                  3.61856700   -4.26184600   -1.97467600
 H                  7.43963800   -2.73185500   -0.64724200
 H                  6.10784400   -4.46929000   -1.85939100
 C                 -4.36352700   -1.48045800   -0.14426200
 C                 -4.48807900   -2.67509900   -0.89027900
 C                 -4.90350700   -1.44430400    1.16199300
 C                 -5.11738400   -3.80084500   -0.34249000
 H                 -4.07706100   -2.72238900   -1.90484500
 C                 -5.54000200   -2.56824300    1.70342600
 H                 -4.86552100   -0.51491800    1.73873400
 C                 -5.64357900   -3.75188500    0.95680500
 H                 -5.19749300   -4.71870900   -0.93338000
 H                 -5.96811500   -2.51534700    2.70939000
 H                 -6.13888300   -4.62952400    1.38326900
88
6alpha_iBu+_propene_D
 C                 -2.66335700    0.49112500   -0.11159700
 C                 -2.07416700    1.68057600   -0.70794200
 H                 -2.53943200   -0.27842900    2.00418500
 C                 -1.33369200    2.40722200    0.32372400
 C                 -1.52186300    1.65652800    1.54948800
 C                 -2.24554600    0.46459400    1.26287700
 C                  1.31832400    1.64061300   -1.74630400
 C                  2.05716000    0.43490500   -1.54714500
 C                  2.66418000    0.47201000   -0.24751100
 C                  2.17564100    1.67135300    0.41427400
 C                  1.31321100    2.40293400   -0.51672700
 C                 -3.56320000   -0.35103700   -0.86040600
 H                 -4.54776600   -0.56034700   -2.75971000
 C                 -3.82580400    0.02340600   -2.18000300
 H                 -3.52806300    1.44719400   -3.79679300
 C                 -3.24574800    1.18100500   -2.77345500
 H                 -1.99985000    2.91840000   -2.52003100
 C                 -2.37929100    2.00130000   -2.06731300
 H                  2.33173100    2.89818800    2.22934800
 C                  2.64327200    1.98019900    1.72763100
 H                  3.96967900    1.38456400    3.30828400
 C                  3.56991600    1.13702000    2.32037500
 H                  4.80804900   -0.64133900    2.15769100
 C                  4.04650400   -0.03064800    1.66255300
 C                  3.62061800   -0.39291900    0.38320100
 H                  2.27754300   -0.29999300   -2.31966900
 Si                 0.01066500    3.72082800   -0.02903700
 C                  0.49189800    4.77140700    1.47021400
 H                 -0.33695900    5.46969900    1.69208600
 H                  1.37761000    5.38096900    1.20989000
 H                  0.71657000    4.21731100    2.39385600
 C                 -0.44006100    4.98854500   -1.36427000
 H                 -0.80646100    4.59276900   -2.32446900
 H                  0.44803500    5.61379100   -1.57475600
 H                 -1.22560500    5.65262900   -0.95671300
 Zr                 0.00031500    0.36353100   -0.00460100
 C                  0.55398100   -0.86078400    1.78253000
 H                  0.08955200   -1.60846500    1.05329900
 H                  1.64338700   -1.05245900    1.72763200
 C                  0.06084400   -1.22032300    3.19563700
 H                 -0.95703900   -0.81185700    3.34415200
 C                  0.98162500   -0.62306300    4.27536300
 H                  1.99074900   -1.07172000    4.21757100
 H                  1.09399800    0.46834900    4.16473400
 H                  0.57876800   -0.82777200    5.28335600
 C                 -0.03823700   -2.75320000    3.37333500
 H                  0.94673600   -3.23211300    3.21799700
 H                 -0.38147000   -3.00659100    4.39307900
 H                 -0.75202700   -3.19808500    2.65566300
 C                 -0.58019700   -1.34761700   -2.45487400
 C                 -0.59904700   -1.98036900   -1.24854400
 H                 -1.48136300   -1.91693400   -0.59805100
 H                  0.16174800   -2.72965200   -0.99547400
 C                  0.38672900   -1.65545300   -3.55936900
 H                 -0.16598100   -2.22561700   -4.33256600
 H                  0.76362100   -0.74816100   -4.05992800
 H                  1.23216200   -2.27413200   -3.21781200
 H                 -1.40528600   -0.65863800   -2.69272800
 C                  0.80656200    2.08383800   -3.09913400
 H                  1.66295500    2.15280200   -3.79435100
 H                  0.07643400    1.38688900   -3.54275500
 H                  0.34387600    3.07805100   -3.05209100
 C                 -1.11507300    2.08658800    2.93747800
 H                 -0.03098200    2.25333500    3.03186600
 H                 -1.62427500    3.03305300    3.19227000
 H                 -1.40983300    1.33199200    3.68113400
 C                  4.14807200   -1.61182900   -0.28701300
 C                  4.62902900   -1.57351800   -1.61581500
 C                  4.20882900   -2.83686300    0.41495900
 C                  5.14697300   -2.72561600   -2.22232100
 H                  4.64114000   -0.62347800   -2.15975700
 C                  4.72030200   -3.98955400   -0.19654700
 H                  3.84028400   -2.88554600    1.44532300
 C                  5.18878100   -3.93864700   -1.51777300
 H                  5.53508300   -2.67184900   -3.24457400
 H                  4.75426900   -4.93004700    0.36247700
 H                  5.59404100   -4.83731100   -1.99300000
 C                 -4.23496900   -1.53280500   -0.25371200
 C                 -4.31961000   -2.74981600   -0.96888400
 C                 -4.84347800   -1.45913000    1.02060500
 C                 -4.97601500   -3.86011600   -0.42158000
 H                 -3.85609600   -2.82742500   -1.95847500
 C                 -5.50644200   -2.56812700    1.56133100
 H                 -4.83893300   -0.51271700    1.56993300
 C                 -5.56925100   -3.77396000    0.84653400
 H                 -5.02417000   -4.79515300   -0.98845200
 H                 -5.98756100   -2.48580600    2.54102200
 H                 -6.08522200   -4.63977900    1.27263500
88
6alpha_iBu+_propene_InsertionTS_A
 C                  2.73920700    0.62015100   -0.13518500
 C                  2.17575400    1.71234200    0.64776400
 H                  2.51568300    0.15126100   -2.32501900
 C                  1.39587500    2.57732000   -0.23518700
 C                  1.50782200    1.99054500   -1.55734500
 C                  2.25448100    0.78035900   -1.47336000
 C                 -1.41073300    1.48861600    1.67743000
 C                 -2.15474900    0.34955900    1.24537300
 C                 -2.63656900    0.58314200   -0.08797000
 C                 -2.03611800    1.83481200   -0.52971400
 C                 -1.27827100    2.42056900    0.57578100
 C                  3.65096400   -0.32873600    0.45429900
 H                  4.63555500   -0.85860100    2.29020600
 C                  3.91592500   -0.18340900    1.81673000
 H                  3.63879000    0.95403000    3.64750300
 C                  3.35112800    0.86540200    2.59540000
 H                  2.15424000    2.65420400    2.63340400
 C                  2.50255700    1.80853800    2.03798400
 H                 -1.86518600    3.24022000   -2.20598100
 C                 -2.28199600    2.29387100   -1.85912500
 H                 -3.36074700    1.92581100   -3.68186300
 C                 -3.13655600    1.56501500   -2.67354200
 H                 -4.54698500   -0.07126200   -2.84106200
 C                 -3.79806500    0.40198300   -2.19869000
 C                 -3.59553500   -0.10683200   -0.91096000
 H                 -2.43352200   -0.48602000    1.88880200
 Si                 0.04769800    3.78626600    0.38446900
 C                 -0.41389700    5.18113600   -0.81167000
 H                  0.43449700    5.88912100   -0.86752900
 H                 -1.27952800    5.73001900   -0.39527500
 H                 -0.66797100    4.88617600   -1.84172700
 C                  0.47720800    4.66892700    2.00474800
 H                  0.59534600    4.02125000    2.88686700
 H                 -0.32915600    5.39230900    2.22953600
 H                  1.41162300    5.24534500    1.87010200
 C                 -0.96620400    1.68091100    3.11081200
 H                 -1.45970700    2.57408900    3.53277800
 H                 -1.26393400    0.81432400    3.72233400
 H                  0.12119300    1.81619400    3.22340400
 C                  1.05385500    2.56682600   -2.87695800
 H                  0.30193800    3.35737500   -2.76038900
 H                  1.92636300    3.01630000   -3.38697700
 H                  0.64595400    1.78984500   -3.54576600
 C                  0.56861700   -1.57750400    0.92886100
 H                  0.49705600   -0.61742400    1.57142100
 C                 -0.11502200   -1.98241900   -1.14466000
 H                  0.88093500   -2.42510700   -1.26879300
 C                 -0.38893000   -0.81860800   -1.95501800
 H                  0.35662500   -0.56833500   -2.71700600
 H                 -1.43303200   -0.68165000   -2.27153200
 Zr                 0.06459100    0.48293300   -0.10541300
 C                 -1.23773800   -2.97234600   -0.92681400
 H                 -0.97947900   -3.79847300   -0.25209000
 H                 -2.16041700   -2.48718900   -0.57470100
 H                 -1.45792300   -3.41520400   -1.91721100
 C                  0.03826300   -2.69039500    1.85632200
 H                 -1.04057000   -2.83700200    1.66362000
 C                  0.18461700   -2.27563800    3.33947900
 H                 -0.17632500   -3.08669100    3.99622800
 H                  1.24141800   -2.07517200    3.59362300
 H                 -0.40220800   -1.36870900    3.56848100
 C                  0.78529300   -4.02035000    1.62762900
 H                  1.83461300   -3.93131500    1.96271700
 H                  0.31332000   -4.83013800    2.21071700
 H                  0.80020400   -4.32934600    0.56852000
 H                  1.64723600   -1.71682000    0.74778000
 C                 -4.42081400   -1.24222200   -0.41610700
 C                 -4.76081600   -2.31426500   -1.27513900
 C                 -4.94712500   -1.24821600    0.89660400
 C                 -5.57951600   -3.36015200   -0.83288100
 H                 -4.36211000   -2.33633200   -2.29503900
 C                 -5.77105700   -2.29302600    1.33507400
 H                 -4.75048200   -0.40349700    1.56365300
 C                 -6.08585200   -3.35604300    0.47576700
 H                 -5.82190500   -4.18258700   -1.51323200
 H                 -6.18129900   -2.26806700    2.34959200
 H                 -6.72840000   -4.17196200    0.82049000
 C                  4.31913300   -1.39170000   -0.34376100
 C                  4.46079500   -2.69604600    0.18395900
 C                  4.87288500   -1.12261600   -1.61690500
 C                  5.11656200   -3.69958700   -0.54047600
 H                  4.04547200   -2.92571700    1.17107300
 C                  5.53557800   -2.12543700   -2.33622200
 H                  4.82719600   -0.10798100   -2.02424900
 C                  5.65407000   -3.41896500   -1.80527300
 H                  5.20950200   -4.70343600   -0.11409200
 H                  5.97378100   -1.89109200   -3.31152200
 H                  6.17078300   -4.20085200   -2.37016800
88
6alpha_iBu+_propene_InsertionTS_B
 C                  2.67306200    0.65938900   -0.06065000
 C                  2.08419000    1.75483600    0.69774400
 H                  2.48689100    0.16361600   -2.24952200
 C                  1.30494900    2.59597500   -0.20725700
 C                  1.44015200    1.99089000   -1.51961100
 C                  2.20730700    0.79742200   -1.40758300
 C                 -1.49681100    1.54126900    1.67784200
 C                 -2.22944700    0.39088100    1.26047100
 C                 -2.70292400    0.59774700   -0.07711500
 C                 -2.14716500    1.86520700   -0.52664700
 C                 -1.38032700    2.46381600    0.56511200
 C                  3.58959200   -0.26788100    0.55459700
 H                  4.55000500   -0.76209300    2.41331700
 C                  3.83075000   -0.10176400    1.91895700
 H                  3.51696000    1.06088700    3.72732700
 C                  3.24458400    0.95336500    2.67292800
 H                  2.03207200    2.73318900    2.66474000
 C                  2.39539100    1.87970600    2.08909800
 H                 -2.11170600    3.30844200   -2.18092200
 C                 -2.46296500    2.33286700   -1.83949000
 H                 -3.58335700    1.94102000   -3.63072000
 C                 -3.30458200    1.57344500   -2.63852300
 H                 -4.57028500   -0.18320800   -2.82488900
 C                 -3.86504000    0.34889800   -2.17881300
 C                 -3.59979300   -0.16043100   -0.90557000
 H                 -2.50903900   -0.43264100    1.91353500
 Si                -0.05150900    3.82263200    0.34990700
 C                 -0.46784400    5.13971900   -0.94395100
 H                  0.33438100    5.90166000   -0.93389000
 H                 -1.41149000    5.64591900   -0.66733800
 H                 -0.56163600    4.77306400   -1.97775400
 C                  0.33920100    4.76567500    1.94441900
 H                  0.44694700    4.14545500    2.84791500
 H                 -0.47830800    5.48713600    2.13245900
 H                  1.27068600    5.34664100    1.80959800
 C                 -1.04478800    1.73567500    3.10888300
 H                 -1.59086200    2.58404200    3.55850400
 H                 -1.27147500    0.83617900    3.70423600
 H                  0.03209400    1.94098200    3.20852300
 C                  0.96257100    2.52336600   -2.85188700
 H                 -0.12562600    2.68407600   -2.89467200
 H                  1.45496600    3.48819500   -3.06774400
 H                  1.22889400    1.82256300   -3.65956300
 C                  0.47463400   -1.56184100    0.91938700
 H                  0.33463600   -0.67920800    1.65211900
 C                 -0.24831900   -1.91808800   -1.19181900
 C                 -0.49840500   -0.75069200   -1.97820100
 H                  0.22192200   -0.52769100   -2.77379900
 H                 -1.54292600   -0.51029900   -2.21269700
 Zr                -0.01461600    0.50388400   -0.06377000
 C                  0.01981200   -2.83184300    1.66180200
 H                  0.19491000   -3.66899200    0.95780200
 C                 -1.45705600   -2.87555400    2.07953600
 H                 -1.70117300   -3.87426300    2.48111200
 H                 -1.66446600   -2.14410000    2.88260900
 H                 -2.14390800   -2.67651200    1.23908500
 C                  0.92996700   -3.08143500    2.88758400
 H                  0.82503300   -2.26849200    3.63016000
 H                  0.65274700   -4.02886100    3.38263200
 H                  1.99291000   -3.14339800    2.59789200
 H                  1.55964700   -1.63218700    0.73256900
 C                  0.90578400   -2.82326300   -1.56828400
 H                  1.20083900   -3.52636300   -0.77439200
 H                  0.56969000   -3.42705400   -2.43332800
 H                  1.79161900   -2.24859700   -1.88383300
 H                 -1.12247100   -2.41320500   -0.75226000
 C                 -4.24749700   -1.41521400   -0.43700400
 C                 -4.27158800   -2.55715100   -1.26966700
 C                 -4.88860100   -1.48497600    0.82065000
 C                 -4.90058700   -3.73716800   -0.85026800
 H                 -3.78237100   -2.52027000   -2.24929500
 C                 -5.52534800   -2.66297200    1.23289900
 H                 -4.92295700   -0.59787800    1.46115400
 C                 -5.52782500   -3.79477800    0.40315500
 H                 -4.90270400   -4.61329100   -1.50649500
 H                 -6.03250100   -2.69306300    2.20248600
 H                 -6.02440500   -4.71414100    0.72834100
 C                  4.29016000   -1.32533800   -0.22303600
 C                  4.45021500   -2.62282700    0.31602900
 C                  4.85259700   -1.05604900   -1.49254200
 C                  5.12956100   -3.62015800   -0.39509700
 H                  4.02859800   -2.85345500    1.30020700
 C                  5.53836400   -2.05288400   -2.19894000
 H                  4.79441400   -0.04507200   -1.90730100
 C                  5.67295600   -3.34051100   -1.65773200
 H                  5.23605500   -4.61902600    0.03975700
 H                  5.98204900   -1.81788700   -3.17165100
 H                  6.20716400   -4.11800100   -2.21235300
85
6beta_iBu+_ethene
 C                  2.71502900    0.49571900    0.01950500
 C                  2.13987100    1.72353900    0.54680000
 H                  2.53880100   -0.40216700   -2.04081000
 C                  1.33665900    2.35584200   -0.49499300
 C                  1.49665700    1.53192900   -1.67709700
 C                  2.25186000    0.37596500   -1.33574000
 C                 -1.36438800    1.64846300    1.57928000
 C                 -2.13287400    0.45388600    1.39811700
 C                 -2.69482800    0.45360900    0.08043100
 C                 -2.13392400    1.60691500   -0.61159400
 C                 -1.30270600    2.36032700    0.32111300
 C                  3.65832500   -0.27435200    0.79183900
 H                  4.75281800   -0.30132800    2.64186800
 C                  3.99549600    0.22469400    2.05227800
 H                  3.80346500    1.80442500    3.53429500
 C                  3.45321200    1.43846300    2.56430100
 H                  2.18002700    3.14220500    2.22333100
 C                  2.53244800    2.18190800    1.84202400
 H                 -2.16611600    2.76734900   -2.47636700
 C                 -2.53333100    1.88178800   -1.95440500
 H                 -3.81058100    1.26932600   -3.56967700
 C                 -3.46619700    1.05196100   -2.55404900
 H                 -4.84451800   -0.61129900   -2.34511400
 C                 -4.04782800   -0.04337600   -1.85464800
 C                 -3.70292600   -0.36612000   -0.54032900
 H                 -2.38977300   -0.24686100    2.19433200
 Si                -0.00671000    3.67407400   -0.16992900
 C                 -0.45386800    4.71700200   -1.68432600
 H                  0.34414600    5.46744300   -1.83957500
 H                 -1.39262600    5.26739200   -1.48654500
 H                 -0.57281300    4.15928300   -2.62583800
 C                  0.38937500    4.91631700    1.20303700
 H                  0.51958200    4.48980300    2.20956600
 H                 -0.44270500    5.64377300    1.25636900
 H                  1.30497600    5.47933200    0.94216400
 Zr                 0.03537500    0.29420000   -0.02057800
 C                 -0.56303300   -0.79651000   -1.95796800
 H                 -1.64890200   -0.77870300   -2.13145200
 H                 -0.02746100   -0.49134000   -2.86678100
 C                 -0.05605000   -2.08889900   -1.35842400
 H                  0.55183100   -1.82919800   -0.39688400
 C                  0.96820200   -2.85304600   -2.22490000
 H                  0.43709800   -3.28715000   -3.09075700
 H                  1.76301300   -2.19660200   -2.61177900
 H                  1.44214200   -3.67539500   -1.66084400
 C                 -1.16406700   -3.03906400   -0.86481200
 H                 -1.72644800   -3.42387800   -1.73369900
 H                 -0.73867100   -3.90661400   -0.32879100
 H                 -1.88428600   -2.53343800   -0.19993300
 C                 -0.90644100    2.14471700    2.93397900
 H                 -1.43835300    3.08133300    3.17778100
 H                 -1.15738000    1.41506400    3.72096600
 H                  0.17438600    2.34845500    2.99108600
 C                  1.06492400    1.86318200   -3.08613000
 H                  1.55480900    2.79875300   -3.40935100
 H                  1.37344500    1.06683100   -3.78180600
 H                 -0.02380900    1.99826700   -3.18845100
 C                  0.75745900   -1.86054800    1.77864100
 H                 -0.08473300   -2.55993100    1.71694200
 H                  1.71251000   -2.19369000    1.35641100
 C                  0.65868500   -0.70501100    2.48748400
 H                  1.53082700   -0.06556600    2.66044400
 H                 -0.25520400   -0.47156500    3.03737100
 C                  4.31098500   -1.50552600    0.26715300
 C                  4.45696700   -2.64043000    1.09860400
 C                  4.84382300   -1.56190400   -1.04113700
 C                  5.09352700   -3.79827200    0.63174700
 H                  4.06363800   -2.61514400    2.12110300
 C                  5.48752000   -2.71748900   -1.50258800
 H                  4.79849900   -0.67777900   -1.68425800
 C                  5.60794700   -3.84235800   -0.67234900
 H                  5.19033000   -4.66680100    1.29075600
 H                  5.91002800   -2.73400600   -2.51223600
 H                  6.10962300   -4.74409900   -1.03644400
 C                 -4.42408400   -1.44751800    0.18552100
 C                 -4.74403200   -2.65945600   -0.46951000
 C                 -4.86597400   -1.27322200    1.51744000
 C                 -5.46038100   -3.66693600    0.18831900
 H                 -4.41405800   -2.81780900   -1.50159400
 C                 -5.58760800   -2.28021400    2.17200900
 H                 -4.68766800   -0.32190800    2.02797300
 C                 -5.88158300   -3.48360500    1.51380700
 H                 -5.68979800   -4.59947000   -0.33690500
 H                 -5.93477900   -2.11686000    3.19724700
 H                 -6.44347800   -4.26972600    2.02743700
88
6beta_iBu+_propene_A
 C                 -2.66856900    0.59626400   -0.04461400
 C                 -2.04861600    1.77142300   -0.63592600
 H                 -2.51051200   -0.22072900    2.03756000
 C                 -1.24088900    2.44304900    0.37975800
 C                 -1.36912500    1.64968100    1.58253700
 C                 -2.17046700    0.49988900    1.29487300
 C                  1.58747000    1.69439200   -1.59333500
 C                  2.32193700    0.50774300   -1.33196600
 C                  2.76328100    0.51433400    0.03440200
 C                  2.18571500    1.69921700    0.65147800
 C                  1.42077600    2.42951900   -0.35365300
 C                 -3.65876100   -0.16415700   -0.75898100
 H                 -4.70544700   -0.28957200   -2.63319300
 C                 -3.92769900    0.23518900   -2.06954800
 H                 -3.57936200    1.64074800   -3.68896400
 C                 -3.29247300    1.35747300   -2.67172000
 H                 -1.97325800    3.04137400   -2.42671600
 C                 -2.37762700    2.13241800   -1.97755000
 H                  2.17510700    2.94082400    2.46500800
 C                  2.53118300    2.01838600    2.00197000
 H                  3.72599200    1.45453600    3.69705700
 C                  3.41695400    1.19416100    2.68007700
 H                  4.71903800   -0.54602600    2.62457900
 C                  3.98407600    0.04101600    2.06509800
 C                  3.68968800   -0.32425900    0.75111500
 H                  2.60615500   -0.22060300   -2.08990300
 Si                 0.10117400    3.75287900    0.02817600
 C                  0.48943800    4.87744900    1.50164700
 H                 -0.32983900    5.61471900    1.59889200
 H                  1.41930100    5.44073200    1.29761600
 H                  0.59874500    4.37386300    2.47456200
 C                 -0.26821700    4.92528700   -1.41140300
 H                 -0.37789800    4.45163300   -2.39909700
 H                  0.55956800    5.65599600   -1.48222500
 H                 -1.19288700    5.49228000   -1.19451300
 Zr                 0.06569400    0.37412400   -0.04110100
 C                  0.03807800   -1.99163300   -1.43651800
 H                  0.62094100   -1.79475200   -0.46458000
 C                  1.05069000   -2.72333700   -2.34219800
 H                  0.53652300   -3.03978200   -3.26737000
 H                  1.89831900   -2.08065100   -2.62818600
 H                  1.45632700   -3.62305000   -1.84613800
 C                 -1.11173500   -2.93950800   -1.04658800
 H                 -1.65688800   -3.24363400   -1.95762600
 H                 -0.73130400   -3.85526000   -0.56045800
 H                 -1.83800500   -2.45797400   -0.37032100
 C                 -0.45337500   -0.65098200   -1.99735700
 H                 -1.52966700   -0.65785000   -2.23240000
 H                  0.10476400   -0.33838800   -2.89215900
 C                 -0.25135300   -1.62550100    2.62010400
 H                 -0.76212600   -0.90999200    3.27751700
 C                  0.91324800   -1.22986600    2.03690000
 H                  1.53388100   -1.94601200    1.48664200
 H                  1.37838800   -0.28036300    2.33583800
 C                 -0.86380100   -2.98725400    2.54667200
 H                 -0.86727700   -3.42233400    3.56527800
 H                 -1.92190700   -2.93722100    2.23145500
 H                 -0.31175300   -3.66427400    1.87692000
 C                  1.17512800    2.12778300   -2.97922900
 H                  1.70994000    3.05617900   -3.24839700
 H                  1.44376200    1.35887800   -3.72053800
 H                  0.09521900    2.32180900   -3.06915100
 C                 -0.92332200    2.01367100    2.98195700
 H                 -1.44635500    2.92986700    3.30929500
 H                 -1.19068400    1.21586400    3.69400400
 H                  0.15840000    2.19783100    3.07126900
 C                  4.34526800   -1.50128800    0.11932600
 C                  4.93748300   -1.41308800   -1.16131300
 C                  4.42783100   -2.72941700    0.81419200
 C                  5.58120800   -2.51989900   -1.72932400
 H                  4.93434200   -0.45763500   -1.69516600
 C                  5.06425900   -3.83820300    0.23967200
 H                  3.98376500   -2.81530700    1.81228800
 C                  5.64043600   -3.73805000   -1.03531500
 H                  6.05068000   -2.42650400   -2.71375400
 H                  5.11296400   -4.78207400    0.79186100
 H                  6.14216700   -4.60191600   -1.48197900
 C                 -4.43492000   -1.26652900   -0.12808900
 C                 -4.72500200   -2.44642300   -0.85078600
 C                 -4.96080000   -1.13876800    1.17869700
 C                 -5.49519300   -3.46882600   -0.28198200
 H                 -4.33091500   -2.56682300   -1.86528300
 C                 -5.73600500   -2.16034000    1.74408400
 H                 -4.80630000   -0.21006700    1.73692400
 C                 -6.00080400   -3.33222300    1.01960700
 H                 -5.70155600   -4.37589400   -0.85889300
 H                 -6.15032100   -2.03151300    2.74925500
 H                 -6.60656800   -4.12896300    1.46215300
88
6beta_iBu+_propene_B
 C                 -2.69838500    0.51789400    0.03725700
 C                 -2.12508800    1.70221500   -0.58642100
 H                 -2.40788700   -0.30064300    2.11233800
 C                 -1.29984500    2.40110700    0.39401500
 C                 -1.37683800    1.62210300    1.61104300
 C                 -2.14488600    0.44215200    1.35798000
 C                  1.49507500    1.69007500   -1.63176800
 C                  2.25329400    0.51864700   -1.35183400
 C                  2.72156800    0.57174000    0.00479800
 C                  2.13937200    1.76753800    0.59709500
 C                  1.33918100    2.45373700   -0.41123000
 C                 -3.71290100   -0.25348900   -0.63128200
 H                 -4.83708000   -0.39438800   -2.45889700
 C                 -4.03736400    0.13665200   -1.93327100
 H                 -3.76816200    1.53077200   -3.57714100
 C                 -3.43768900    1.25879600   -2.57011600
 H                 -2.13245100    2.96172900   -2.38569900
 C                 -2.50781700    2.05070000   -1.91600900
 H                  2.16396100    3.08661700    2.35433300
 C                  2.52062700    2.15045100    1.92047300
 H                  3.76642600    1.66907900    3.60478500
 C                  3.43228900    1.36438100    2.60836400
 H                  4.75602800   -0.35765000    2.58693600
 C                  3.99457400    0.19260000    2.02548100
 C                  3.67786500   -0.22722400    0.73193600
 H                  2.53911600   -0.21987900   -2.09876200
 Si                -0.00954400    3.74623900   -0.01708100
 C                  0.37725300    4.91169100    1.42480100
 H                 -0.46219600    5.62603300    1.52190500
 H                  1.28553700    5.49867700    1.19237900
 H                  0.51756700    4.43171400    2.40575500
 C                 -0.44666200    4.87754200   -1.47001500
 H                 -0.56271300    4.38007200   -2.44522900
 H                  0.35777500    5.63016300   -1.57341400
 H                 -1.38270800    5.42194300   -1.24464400
 Zr                 0.04005500    0.35942400   -0.04189100
 C                 -0.12173200   -2.01208300   -1.46445500
 H                  0.34933400   -1.86518800   -0.41365200
 C                  0.97820000   -2.73267000   -2.27174800
 H                  0.56201700   -3.02756000   -3.25171700
 H                  1.85687800   -2.09454900   -2.45256800
 H                  1.32169800   -3.64687500   -1.75578000
 C                 -1.32118100   -2.95270400   -1.23327900
 H                 -1.81867500   -3.14119100   -2.20109200
 H                 -1.00061400   -3.92802700   -0.82748100
 H                 -2.06614700   -2.51754700   -0.54840400
 C                 -0.52622000   -0.65085800   -2.01614400
 H                 -1.60087300   -0.58248100   -2.24717500
 H                  0.05674500   -0.35474100   -2.89960900
 C                  0.92653900   -2.02331000    1.83175900
 C                  0.62646400   -0.80933500    2.37280700
 H                  1.38108300   -0.01571600    2.42457700
 H                 -0.27234900   -0.69123900    2.98458600
 C                  0.10330000   -3.26383300    2.01827200
 H                  0.07348100   -3.88882300    1.11205200
 H                  0.59200500   -3.87521900    2.80299500
 H                 -0.92438700   -3.04209400    2.34951600
 H                  1.89482600   -2.14687400    1.32634500
 C                 -0.92006500    2.03392000    2.99292300
 H                 -1.48454600    2.92894600    3.30992200
 H                 -1.12955100    1.23908500    3.72661700
 H                  0.15196700    2.27795600    3.05186500
 C                  1.05322100    2.08732900   -3.01995200
 H                  1.55760600    3.02604500   -3.31071000
 H                  1.33569200    1.31478000   -3.75231000
 H                 -0.03341700    2.24793500   -3.09969300
 C                  4.37235700   -1.39495700    0.12188100
 C                  4.57584800   -2.57859700    0.86843100
 C                  4.89470400   -1.33564500   -1.19077200
 C                  5.25547700   -3.67188900    0.31469100
 H                  4.19544700   -2.64242600    1.89412800
 C                  5.58147200   -2.42640700   -1.73928600
 H                  4.80674400   -0.41039000   -1.76807200
 C                  5.75700100   -3.60166600   -0.99335300
 H                  5.39668800   -4.58005700    0.90919300
 H                  5.99388900   -2.35224100   -2.75051700
 H                  6.29141200   -4.45346700   -1.42490800
 C                 -4.47548800   -1.34154600    0.04053700
 C                 -4.84365500   -2.50707600   -0.67085100
 C                 -4.91913500   -1.20964700    1.37692600
 C                 -5.60923800   -3.51048100   -0.06416300
 H                 -4.51437800   -2.63274500   -1.70753100
 C                 -5.68965800   -2.21225500    1.98053600
 H                 -4.70400200   -0.29138400    1.93169600
 C                 -6.03236100   -3.36959300    1.26598200
 H                 -5.87617800   -4.40635500   -0.63363200
 H                 -6.03745100   -2.08011100    3.01008800
 H                 -6.63359300   -4.15200800    1.73915500
88
6beta_iBu+_propene_C
 C                 -2.75450000    0.45877800    0.00750700
 C                 -2.23839200    1.61333200   -0.70673200
 H                 -2.53027900   -0.11929900    2.16673500
 C                 -1.47302600    2.44697500    0.22398900
 C                 -1.55803600    1.78501800    1.50736400
 C                 -2.25642100    0.55086900    1.35114000
 C                  1.34145100    1.65974000   -1.75200100
 C                  2.12068500    0.52334600   -1.41310700
 C                  2.58368500    0.65764400   -0.06139100
 C                  2.00059500    1.88812200    0.45972000
 C                  1.19224100    2.50884100   -0.58253600
 C                 -3.64223200   -0.47790300   -0.61938900
 H                 -4.64090100   -0.92657700   -2.47048200
 C                 -3.94344200   -0.25239800   -1.96382800
 H                 -3.73941300    1.01130800   -3.71738700
 C                 -3.42957700    0.86389500   -2.67825700
 H                 -2.28105200    2.68659500   -2.62186000
 C                 -2.59571300    1.79496100   -2.07628100
 H                  1.97997200    3.26830700    2.16837500
 C                  2.34592000    2.31552900    1.77999800
 H                  3.56444200    1.91172100    3.50227500
 C                  3.24790600    1.56120100    2.51478700
 H                  4.58019100   -0.15379300    2.58936100
 C                  3.82543500    0.36931700    1.99331500
 C                  3.52320800   -0.11210500    0.71889300
 H                  2.39764700   -0.26449400   -2.11099700
 Si                -0.19788600    3.78252900   -0.27902300
 C                  0.15940700    5.04865300    1.08289600
 H                 -0.69563700    5.74849100    1.14053700
 H                  1.05378600    5.63922800    0.80947500
 H                  0.31556600    4.63384200    2.09061900
 C                 -0.67340700    4.79155100   -1.80714800
 H                 -0.78462400    4.21559000   -2.73858400
 H                  0.10756000    5.55606800   -1.97954600
 H                 -1.62339900    5.32380200   -1.61344200
 Zr                -0.04493100    0.44279300    0.00426300
 C                  0.47849600   -2.31286900   -1.82465000
 H                  1.40448700   -2.17344300   -1.22536700
 C                  0.91744400   -2.46317200   -3.29599100
 H                  0.03905000   -2.64216400   -3.94355600
 H                  1.42348800   -1.55327000   -3.66784300
 H                  1.61517500   -3.31148200   -3.42032600
 C                 -0.17486400   -3.62418100   -1.34470400
 H                 -1.05082100   -3.87336000   -1.97212000
 H                  0.53828600   -4.46609000   -1.40626200
 H                 -0.52814400   -3.56379900   -0.29815300
 C                 -0.48582700   -1.09560500   -1.63802300
 H                 -1.51802400   -1.46708000   -1.49476900
 H                 -0.52773300   -0.49382000   -2.56983600
 C                  0.47766300   -1.52914000    1.58242300
 C                  0.17059500   -1.14965500    2.85378400
 H                 -0.88728500   -1.00602300    3.10631400
 H                  1.49865300   -1.80619100    1.29461100
 H                 -0.34071900   -1.83215700    0.89994400
 C                  1.13256500   -0.98312600    3.98326400
 H                  0.88628900   -1.73355100    4.76022500
 H                  2.17915400   -1.11519500    3.67394100
 H                  1.01130300    0.00540200    4.46206100
 C                  0.85837500    1.92810100   -3.15809400
 H                  1.32846600    2.85191500   -3.53962200
 H                  1.14519500    1.10024300   -3.82522700
 H                 -0.23320000    2.05392200   -3.23075900
 C                 -1.09777100    2.29906000    2.85318500
 H                 -1.64776300    3.22318300    3.10544000
 H                 -1.31479700    1.55869400    3.64049800
 H                 -0.02209000    2.53205100    2.89244000
 C                 -4.23234200   -1.62587000    0.11910400
 C                 -4.24924300   -2.91380500   -0.46224000
 C                 -4.82539900   -1.45419800    1.39110500
 C                 -4.82677900   -3.99745400    0.21275200
 H                 -3.79311800   -3.06614600   -1.44616200
 C                 -5.40934400   -2.53779500    2.06011900
 H                 -4.87377100   -0.45487500    1.83605000
 C                 -5.40684400   -3.81399900    1.47674000
 H                 -4.82411600   -4.98856300   -0.25177900
 H                 -5.88262200   -2.38141000    3.03481000
 H                 -5.86351500   -4.65936500    2.00062900
 C                  4.19063000   -1.33126100    0.18867600
 C                  4.33149000   -2.47654900    1.00653800
 C                  4.73951800   -1.36815300   -1.11391200
 C                  4.98170100   -3.62409800    0.53439700
 H                  3.91922800   -2.47006900    2.02182000
 C                  5.39814800   -2.51292100   -1.58029700
 H                  4.69189700   -0.47770300   -1.74789600
 C                  5.51566800   -3.64705700   -0.76222600
 H                  5.07218500   -4.50172600    1.18207900
 H                  5.83270500   -2.51460400   -2.58487000
 H                  6.02794600   -4.54093300   -1.13090200
88
6beta_iBu+_propene_D
 C                 -2.64414700    0.51322300   -0.06214100
 C                 -2.08752000    1.72293500   -0.65319200
 H                 -2.38643800   -0.33837500    1.99984500
 C                 -1.29294100    2.41654900    0.35763800
 C                 -1.37306000    1.60887200    1.55417700
 C                 -2.11579400    0.42069600    1.26666500
 C                  1.62499100    1.74828200   -1.59416700
 C                  2.35575000    0.56174500   -1.33000100
 C                  2.70267300    0.51857500    0.06257700
 C                  2.07594000    1.67483800    0.68615400
 C                  1.37384900    2.43944400   -0.34324500
 C                 -3.61181300   -0.28346200   -0.76961200
 H                 -4.69996700   -0.42420200   -2.61834100
 C                 -3.93194300    0.12577500   -2.06547200
 H                 -3.67542700    1.56221500   -3.67539400
 C                 -3.35574800    1.27995900   -2.66770900
 H                 -2.08674600    3.00404700   -2.43826400
 C                 -2.45398300    2.08083300   -1.98641000
 H                  1.89192800    2.80754200    2.55789900
 C                  2.30126300    1.91845200    2.07625800
 H                  3.34900200    1.26773100    3.83571400
 C                  3.12632900    1.05745600    2.78466300
 H                  4.42761900   -0.68498500    2.75311400
 C                  3.74258200   -0.06636800    2.16468700
 C                  3.56040900   -0.36375400    0.81268900
 H                  2.68632200   -0.14401600   -2.09079200
 Si                 0.02895000    3.74938100   -0.00395200
 C                  0.41660800    4.95088100    1.41036600
 H                 -0.47704700    5.57337800    1.60510200
 H                  1.22590700    5.62738200    1.07643200
 H                  0.73102300    4.50618600    2.36749700
 C                 -0.36414800    4.87347100   -1.47626900
 H                 -0.51202100    4.36892500   -2.44299800
 H                  0.46706400    5.59330100   -1.59792700
 H                 -1.27605200    5.45722400   -1.24911600
 Zr                 0.04645200    0.37417700   -0.11603300
 C                  0.15926800   -1.89891700   -1.74222800
 H                  0.83801800   -1.74801200   -0.83627300
 C                  1.09401000   -2.50293400   -2.81332700
 H                  0.49766100   -2.75433300   -3.70862200
 H                  1.88274800   -1.79707300   -3.12192300
 H                  1.58028500   -3.42486400   -2.44795400
 C                 -0.90900700   -2.92847100   -1.32466300
 H                 -1.49062400   -3.23424000   -2.21248200
 H                 -0.45026100   -3.83632000   -0.89306900
 H                 -1.62725500   -2.51585300   -0.59371100
 C                 -0.43944000   -0.54084800   -2.13876900
 H                 -1.51853000   -0.60298400   -2.35272700
 H                  0.06733300   -0.10078700   -3.01058300
 C                  0.48088500   -1.72092300    1.68890100
 C                  0.33518800   -1.30319900    2.97316900
 H                  1.45610500   -1.60704200    1.19533200
 H                 -0.25193500   -2.40189600    1.23959600
 C                 -0.80512400   -1.65860300    3.87281000
 H                 -0.41525000   -2.26937100    4.71073700
 H                 -1.25010100   -0.75936400    4.33648000
 H                 -1.58844300   -2.23598300    3.35591500
 H                  1.14267600   -0.70120000    3.41300600
 C                 -0.95144400    2.00591300    2.95122400
 H                 -1.84448300    2.02221000    3.60213100
 H                 -0.22370500    1.31215100    3.40204200
 H                 -0.51611600    3.01369600    2.96990400
 C                  1.26926000    2.21987800   -2.98319900
 H                  1.74009200    3.19978400   -3.17641600
 H                  1.64348900    1.51138300   -3.73884700
 H                  0.18296900    2.33101000   -3.13265700
 C                 -4.31484500   -1.43486600   -0.14033300
 C                 -4.55719500   -2.61797100   -0.87509000
 C                 -4.81545500   -1.35548800    1.18005000
 C                 -5.25658500   -3.68940000   -0.30476900
 H                 -4.18175600   -2.70150600   -1.90031500
 C                 -5.51984100   -2.42597400    1.74681400
 H                 -4.69701700   -0.42830800    1.74938800
 C                 -5.73738700   -3.59985600    1.01009900
 H                 -5.42677300   -4.59806500   -0.89089900
 H                 -5.91588900   -2.33524400    2.76345400
 H                 -6.28718300   -4.43549100    1.45401500
 C                  4.25901200   -1.51421400    0.17759100
 C                  4.27836900   -2.77647400    0.81355500
 C                  4.95069900   -1.36737100   -1.04676900
 C                  4.95237100   -3.86086700    0.23571600
 H                  3.75126300   -2.90982400    1.76475900
 C                  5.63148500   -2.45038200   -1.61707400
 H                  4.99311400   -0.38681000   -1.53114300
 C                  5.62888400   -3.70212600   -0.98269600
 H                  4.95008700   -4.83209300    0.74044000
 H                  6.17709200   -2.31281200   -2.55595500
 H                  6.15938900   -4.54736200   -1.43177700
88
6beta_iBu+_propene_InsertionTS_A
 C                 -2.77133500    0.54110600   -0.02969900
 C                 -2.19906100    1.75476400   -0.59653700
 H                 -2.58086200   -0.29954300    2.04350600
 C                 -1.39567500    2.42051600    0.42120700
 C                 -1.49779800    1.60168300    1.60823300
 C                 -2.27883300    0.44248100    1.30866300
 C                  1.36516000    1.69618900   -1.62049000
 C                  2.15059600    0.52617400   -1.40984800
 C                  2.67527100    0.54939800   -0.07839200
 C                  2.07684000    1.69650400    0.58928400
 C                  1.25092800    2.42088800   -0.37164200
 C                 -3.70595700   -0.26242000   -0.77340400
 H                 -4.75785800   -0.39016800   -2.64359600
 C                 -4.02032700    0.17129100   -2.06157600
 H                 -3.79302200    1.67009700   -3.62115900
 C                 -3.46850500    1.36093100   -2.62295000
 H                 -2.22325500    3.09366200   -2.34025000
 C                 -2.57591500    2.15080300   -1.91761700
 H                  2.10264800    2.90633900    2.42599300
 C                  2.49120300    2.01953300    1.92127300
 H                  3.85742100    1.53760900    3.50570600
 C                  3.48944400    1.26341200    2.51227900
 H                  4.92439600   -0.35969300    2.32124300
 C                  4.09545300    0.16533400    1.83571300
 C                  3.70854900   -0.22907400    0.55501800
 H                  2.42036800   -0.18667600   -2.18938200
 Si                -0.06060200    3.73549000    0.06580100
 C                  0.36164100    4.82935800    1.55207400
 H                 -0.45571100    5.56298300    1.68587700
 H                  1.28602900    5.39820100    1.33922500
 H                  0.49416700    4.30316500    2.51000800
 C                 -0.45542000    4.93362600   -1.34578100
 H                 -0.59042600    4.47611900   -2.33802800
 H                  0.37635300    5.65905100   -1.42404900
 H                 -1.37034000    5.50439900   -1.09949300
 C                  0.88563700    2.13117000   -2.98600100
 H                  1.41409600    3.05503500   -3.28207600
 H                  1.11592000    1.36199400   -3.74044600
 H                 -0.19563100    2.33385300   -3.02769300
 C                 -1.02039400    1.92525500    3.00791700
 H                 -1.55803100    2.81174200    3.38903500
 H                 -1.23660700    1.08647600    3.68997200
 H                  0.05844000    2.13830000    3.06796600
 C                 -0.64246000   -0.69319800   -2.07361100
 H                 -1.65951100   -0.33797600   -2.27757500
 H                  0.08472600   -0.46712400   -2.86043000
 C                 -0.51634200   -1.96836300   -1.45059400
 C                  0.52716700   -1.98715900    0.54615200
 H                  1.59432600   -1.92497800    0.26969100
 H                  0.19975300   -3.02695000    0.43890400
 C                  0.23805600   -1.54042300    1.98075100
 H                  0.08403800   -0.40567700    2.05572900
 Zr                -0.06045800    0.33080100   -0.03035600
 C                  1.41906800   -1.80057300    2.94478400
 H                  2.32254600   -1.25172800    2.64656600
 H                  1.14491900   -1.49704300    3.97106400
 H                  1.64682300   -2.88108800    2.95462900
 C                 -1.02656100   -2.24181400    2.51559000
 H                 -1.38339600   -1.78709200    3.45609200
 H                 -1.85056400   -2.24452400    1.78396400
 H                 -0.76636300   -3.29362400    2.73295800
 H                 -1.42562900   -2.38233000   -0.99526700
 C                  0.45002700   -2.98690700   -2.01659800
 H                  0.59360400   -3.86483300   -1.36715900
 H                  0.02050700   -3.34232100   -2.97291700
 H                  1.43513400   -2.54290800   -2.23962400
 C                 -4.34356300   -1.47903500   -0.19956500
 C                 -4.42994500   -2.66419200   -0.96562300
 C                 -4.91461800   -1.47286500    1.09358600
 C                 -5.05069700   -3.80977600   -0.44983600
 H                 -3.99843400   -2.68666600   -1.97244300
 C                 -5.54126500   -2.61753900    1.60416200
 H                 -4.90816500   -0.55151800    1.68450000
 C                 -5.60605800   -3.79145500    0.83819100
 H                 -5.10247100   -4.71875100   -1.05754800
 H                 -5.99382700   -2.58749800    2.60045000
 H                 -6.09517300   -4.68425400    1.23967500
 C                  4.39539600   -1.35210200   -0.14216900
 C                  4.62251200   -2.57578100    0.52762700
 C                  4.87776000   -1.21216200   -1.46387600
 C                  5.29184000   -3.62983000   -0.10845400
 H                  4.25986300   -2.70490600    1.55283700
 C                  5.55406900   -2.26456600   -2.09468800
 H                  4.76463100   -0.25571200   -1.98379700
 C                  5.75734600   -3.47960200   -1.42295300
 H                  5.45149900   -4.57138300    0.42649600
 H                  5.93636700   -2.12934600   -3.11150700
 H                  6.28404300   -4.30111400   -1.91821400
88
6beta_iBu+_propene_InsertionTS_B
 C                 -2.71097000    0.56365000   -0.04049200
 C                 -2.07786800    1.75855900   -0.58506800
 H                 -2.52639900   -0.34818000    2.00370000
 C                 -1.26711200    2.38161300    0.45440100
 C                 -1.38839000    1.53200700    1.61772800
 C                 -2.20854500    0.40674400    1.28772300
 C                  1.49542600    1.68647700   -1.60139400
 C                  2.26106200    0.49928100   -1.42155800
 C                  2.78283000    0.47943100   -0.08717200
 C                  2.19101600    1.60923200    0.61186300
 C                  1.37679500    2.37043500   -0.33052200
 C                 -3.72372200   -0.14557700   -0.78131100
 H                 -4.79200200   -0.16135200   -2.64686400
 C                 -3.99740000    0.32031600   -2.06850000
 H                 -3.64681600    1.79833200   -3.62380400
 C                 -3.35087100    1.46193600   -2.62553700
 H                 -2.01354300    3.11829800   -2.31038500
 C                 -2.41998500    2.19011800   -1.90473500
 H                  2.20976300    2.75963900    2.48519700
 C                  2.59406100    1.88494700    1.95699400
 H                  3.93702100    1.33540600    3.54020600
 C                  3.57696500    1.09795200    2.53449000
 H                  4.99420700   -0.53469000    2.30502200
 C                  4.17712700    0.01652200    1.82855600
 C                  3.80075300   -0.33006400    0.53018300
 H                  2.52454300   -0.19636000   -2.21970400
 Si                 0.08406800    3.68917000    0.14234800
 C                  0.51691100    4.72998200    1.66342600
 H                 -0.28192800    5.48156500    1.80886400
 H                  1.45893100    5.27911500    1.47805100
 H                  0.62250200    4.17292900    2.60712700
 C                 -0.29131800    4.93511900   -1.23281600
 H                 -0.40704500    4.51141800   -2.24227400
 H                  0.53950300    5.66482800   -1.27212600
 H                 -1.21219400    5.49483400   -0.98360800
 C                  1.03844500    2.17388700   -2.95698900
 H                  1.57292500    3.10725300   -3.20898900
 H                  1.28222500    1.43415100   -3.73686300
 H                 -0.04181600    2.38004800   -3.01009000
 C                 -0.91061900    1.80193600    3.02910100
 H                 -1.43789900    2.68245300    3.43794600
 H                 -1.14263500    0.94420200    3.68196000
 H                  0.17060400    1.99717800    3.10252900
 C                 -0.57971400   -0.67226500   -2.11662900
 H                 -1.64901400   -0.49796000   -2.29200700
 H                  0.08440600   -0.21817700   -2.85772200
 C                 -0.20695300   -1.95691700   -1.62302500
 C                  0.69451600   -2.03138800    0.43098300
 H                  1.76890000   -1.88655700    0.23130700
 H                  0.45131000   -3.08467900    0.25563700
 C                  0.30698400   -1.66835200    1.86636200
 H                  0.12621400   -0.54121400    1.98738200
 Zr                 0.03172200    0.28911400   -0.05439400
 C                  1.44127000   -1.94797600    2.87989400
 H                  2.34909500   -1.37351100    2.64806600
 H                  1.11114400   -1.69017300    3.90226300
 H                  1.68821400   -3.02416700    2.85875200
 C                 -0.97416300   -2.40711700    2.29809500
 H                 -1.35882500   -2.02891800    3.26121000
 H                 -1.77483400   -2.34054200    1.54482800
 H                 -0.72627800   -3.47531200    2.43506500
 H                  0.79361800   -2.31525900   -1.89368100
 C                 -1.25248000   -3.04076000   -1.47842100
 H                 -1.52220300   -3.36839000   -2.50159900
 H                 -0.88645700   -3.92540700   -0.93261800
 H                 -2.17259600   -2.67402000   -0.99716800
 C                 -4.52519700   -1.25423500   -0.19395600
 C                 -4.88430000   -2.37612000   -0.97699300
 C                 -5.01490700   -1.18277400    1.13096000
 C                 -5.68517100   -3.39696900   -0.44922900
 H                 -4.52414200   -2.45207800   -2.00859200
 C                 -5.82140900   -2.20159200    1.65463800
 H                 -4.80596800   -0.29763200    1.73926900
 C                 -6.15418800   -3.31604300    0.87038100
 H                 -5.94442600   -4.25857600   -1.07255200
 H                 -6.20426600   -2.11615500    2.67659700
 H                 -6.78309900   -4.11158300    1.28150600
 C                  4.48089400   -1.44078700   -0.19274700
 C                  4.69237900   -2.68310400    0.44774200
 C                  4.97041400   -1.27321200   -1.50842900
 C                  5.35481800   -3.72752700   -0.21066500
 H                  4.32120800   -2.83455800    1.46699600
 C                  5.63983500   -2.31623700   -2.16143900
 H                  4.86797200   -0.30361200   -2.00570400
 C                  5.82861500   -3.54915900   -1.51866200
 H                  5.50197700   -4.68379400    0.30124700
 H                  6.02750800   -2.16024600   -3.17320500
 H                  6.34972600   -4.36330300   -2.03165800

