70
2_Me+
 C                  2.65925300   -0.09645900   -0.17616400
 C                  2.23757000   -1.37388600   -0.77724200
 H                  2.74705100    0.52382600    1.97913400
 C                  1.77390400   -2.25533900    0.28279900
 C                  2.00672500   -1.53158000    1.51953000
 C                  2.52370800   -0.24281400    1.23647100
 C                 -1.41480000   -1.77800800   -1.51371200
 C                 -2.07677600   -0.54421100   -1.23400600
 C                 -2.29382800   -0.45053400    0.18772000
 C                 -1.58248800   -1.56728300    0.79404700
 C                 -1.01414300   -2.40856800   -0.27367000
 C                  2.63860500    1.15115800   -0.91529800
 H                  1.74674800    2.05605900   -2.67164100
 C                  1.90990000    1.12821900   -2.11745700
 H                  0.97055500   -0.05457800   -3.67844000
 C                  1.46817300   -0.09878100   -2.70516100
 H                  1.40142300   -2.25658600   -2.61701100
 C                  1.71211400   -1.34190900   -2.11203200
 H                 -1.03792500   -2.49539000    2.71122000
 C                 -1.54805200   -1.66593300    2.21956000
 H                 -2.26636100   -0.83000700    4.06367000
 C                 -2.25168000   -0.73581000    2.97354800
 H                 -3.58527500    0.97663100    3.00238800
 C                 -2.99837400    0.30735700    2.36598800
 C                 -3.04488100    0.48047000    0.98060300
 H                 -2.50281400    0.11969100   -1.98843600
 Si                 0.44651100   -3.62887400   -0.00443100
 C                  0.17228400   -4.81433200    1.44609600
 H                  1.12027000   -5.32244500    1.70264200
 H                 -0.54192900   -5.58986000    1.10975700
 H                 -0.24126500   -4.36850300    2.36448000
 C                  0.87931200   -4.75508300   -1.46650100
 H                  1.24848400   -4.26155300   -2.38025000
 H                  0.00357900   -5.37250600   -1.73963700
 H                  1.67625900   -5.44358300   -1.12623300
 Zr                 0.26818300   -0.32147400   -0.26033400
 C                 -0.06156800    1.62310300    0.88158700
 H                 -0.78505500    2.24213300    0.30901300
 H                 -0.52008700    1.41224900    1.86861600
 C                 -1.32072000   -2.35279000   -2.90498600
 H                 -2.27802200   -2.85892000   -3.13155400
 H                 -1.18369600   -1.56810700   -3.66776700
 H                 -0.52846000   -3.10717400   -3.01309500
 C                  1.83119400   -2.03760700    2.92609300
 H                  2.82718400   -2.30927500    3.32425500
 H                  1.41288400   -1.26063800    3.58691200
 H                  1.20322800   -2.93598700    2.98075100
 C                  3.24348900    2.38143900   -0.37367400
 C                  2.70642900    3.66051400   -0.65569300
 C                  4.42190200    2.29403900    0.40558100
 C                  3.32855500    4.81330200   -0.16781900
 H                  1.78012500    3.75241700   -1.23133100
 C                  5.04780300    3.45199000    0.87970400
 H                  4.86706400    1.31415100    0.60494900
 C                  4.50165000    4.71347900    0.59807000
 H                  2.89451000    5.79459400   -0.38115500
 H                  5.96815900    3.36976300    1.46546200
 H                  4.98860700    5.61829400    0.97409400
 C                 -3.85129900    1.56674600    0.36555800
 C                 -3.81061100    2.87491000    0.89889200
 C                 -4.70526400    1.31253600   -0.73193100
 C                 -4.59029800    3.89801500    0.34391400
 H                 -3.14704500    3.09231800    1.74229100
 C                 -5.48955800    2.33581700   -1.27937700
 H                 -4.78852600    0.29586400   -1.12962900
 C                 -5.43115600    3.63287300   -0.74722400
 H                 -4.53939300    4.90688700    0.76543400
 H                 -6.15873700    2.11622500   -2.11736200
 H                 -6.04313400    4.43173100   -1.17730500
 H                  0.85067000    2.22521600    1.04827900
83
3_Me+
 C                  2.66329600    0.54217600   -0.01126000
 C                  2.09576200    1.75118900    0.57259900
 H                  2.42833100   -0.29239700   -2.09483600
 C                  1.31802100    2.45819400   -0.44111000
 C                  1.43450100    1.65948000   -1.64934000
 C                  2.17599200    0.47487400   -1.36228000
 C                 -1.43881300    1.65919700    1.65095900
 C                 -2.17713400    0.47143900    1.36883100
 C                 -2.67059500    0.53518200    0.01997400
 C                 -2.11050200    1.74583300   -0.56794200
 C                 -1.33013400    2.45652600    0.44102600
 C                  3.59811700   -0.26819900    0.73018400
 H                  4.56669200   -0.46423700    2.63927800
 C                  3.83484500    0.10350100    2.05678300
 H                  3.50797800    1.50962100    3.67836400
 C                  3.24005700    1.24933200    2.64988200
 H                  2.03366500    3.01277300    2.36952200
 C                  2.39552200    2.08162300    1.93090900
 H                 -2.06176900    3.00540400   -2.36702400
 C                 -2.41860700    2.07384900   -1.92505500
 H                 -3.53959300    1.49671100   -3.66529800
 C                 -3.26480800    1.23819100   -2.63817600
 H                 -4.58470300   -0.48061400   -2.61912400
 C                 -3.85190800    0.09039300   -2.04103200
 C                 -3.60571300   -0.27988700   -0.71574500
 H                 -2.42467700   -0.29475500    2.10416200
 Si                -0.00801300    3.77078900   -0.00372300
 C                 -0.45029100    4.91435900   -1.44587300
 H                  0.34159900    5.68392600   -1.51732500
 H                 -1.40178000    5.43632500   -1.23331800
 H                 -0.53038300    4.43400400   -2.43343000
 C                  0.43170200    4.92629700    1.42962800
 H                  0.51216900    4.45405100    2.42107900
 H                 -0.36149900    5.69506700    1.49470900
 H                  1.38247400    5.44803300    1.21329500
 Zr                -0.00371900    0.43192600   -0.00167100
 Al                 0.01905400   -2.55921300   -0.02534500
 C                 -0.55489000   -1.21148300   -1.65362600
 C                  0.54661800   -1.22782200    1.63266000
 C                  1.54855000   -3.54283400   -0.80305000
 C                 -1.48777500   -3.59558600    0.72805100
 H                 -1.49724100   -1.77831900   -1.80188500
 H                  0.18315500   -1.55377000   -2.40058000
 H                 -0.86142900   -0.18799200   -2.01488500
 H                  0.85422900   -0.20877800    2.00607300
 H                 -0.20246500   -1.57527200    2.36573900
 H                  2.35918100   -2.91691400   -1.21931800
 H                  2.01127300   -4.22593200   -0.06371000
 H                  1.17423900   -4.18738500   -1.62589600
 H                 -2.30546600   -2.99820000    1.17167800
 H                 -1.94411800   -4.25889700   -0.03311300
 H                 -1.09808700   -4.26359800    1.52442800
 C                 -0.98537100    2.01685500    3.04793200
 H                 -1.66618700    2.78462400    3.45926900
 H                 -1.03330200    1.13778700    3.71074400
 H                  0.03497200    2.42365000    3.09052600
 C                  0.97819100    2.01131500   -3.04715100
 H                  1.63315700    2.80557800   -3.44969600
 H                  1.06130900    1.13845200   -3.71454900
 H                 -0.05640700    2.38113300   -3.09386700
 C                  4.36098300   -1.38630200    0.12023700
 C                  4.62547200   -2.56177000    0.85967100
 C                  4.90496900   -1.27510700   -1.18029800
 C                  5.39067500   -3.59744800    0.31104300
 H                  4.20953700   -2.67347900    1.86677500
 C                  5.67730000   -2.30942700   -1.72356600
 H                  4.76514900   -0.35212800   -1.75146600
 C                  5.91755800   -3.47668000   -0.98367200
 H                  5.57350100   -4.50414700    0.89596400
 H                  6.10436400   -2.19700100   -2.72503600
 H                  6.51793400   -4.28550200   -1.41101200
 C                 -4.35800500   -1.40250900   -0.10073800
 C                 -4.62103700   -2.57925900   -0.83871900
 C                 -4.89349500   -1.29500400    1.20365700
 C                 -5.37717600   -3.61912500   -0.28547800
 H                 -4.21119300   -2.68848000   -1.84855900
 C                 -5.65665600   -2.33361100    1.75169600
 H                 -4.75517300   -0.37141900    1.77418600
 C                 -5.89608100   -3.50165200    1.01275900
 H                 -5.55915400   -4.52650500   -0.86958000
 H                 -6.07754100   -2.22376100    2.75606800
 H                 -6.48957300   -4.31365700    1.44366700
 H                  1.48525400   -1.79890600    1.79022100
96
5_Me+
 C                 -1.33525900   -2.62985500   -0.15927000
 C                 -2.65344700   -2.04391500    0.02540100
 H                  0.47725100   -2.54443100    1.18532300
 C                 -2.67686100   -1.30825100    1.28969500
 C                 -1.36867100   -1.49961600    1.87966900
 C                 -0.54512300   -2.22847600    0.97237200
 C                 -3.05367000    1.56926100   -0.74487500
 C                 -1.90265800    2.26411100   -1.19665000
 C                 -1.11609800    2.65682400   -0.06431700
 C                 -1.77994500    2.11279000    1.11658200
 C                 -2.99036100    1.41293500    0.69978700
 C                 -1.04264500   -3.46925000   -1.28723200
 H                 -1.89722700   -4.33891100   -3.05756400
 C                 -2.07435400   -3.67909900   -2.20262200
 H                 -4.15034800   -3.35790600   -2.75353300
 C                 -3.36809800   -3.11625600   -2.02742600
 H                 -4.68755900   -1.94303000   -0.79119000
 C                 -3.66982900   -2.30859800   -0.94149100
 H                 -1.70454200    2.01735100    3.31078700
 C                 -1.20043800    2.35321600    2.40211700
 H                  0.37960000    3.33863200    3.47266700
 C                 -0.04277000    3.11413000    2.48816300
 H                  1.42973800    4.34416100    1.46868600
 C                  0.57035700    3.67931700    1.33471300
 C                  0.05562000    3.49141600    0.05058000
 H                 -1.70274800    2.51772600   -2.23742300
 Si                -3.91024900    0.08824500    1.72754100
 C                 -4.02256000    0.46679900    3.57919900
 H                 -4.59031700   -0.34657000    4.06931800
 H                 -4.59205100    1.40399800    3.72413800
 H                 -3.06199700    0.56459300    4.10817400
 C                 -5.69041800   -0.22555600    1.16518100
 H                 -5.83144400   -0.36581000    0.08234200
 H                 -6.31291300    0.63513100    1.47460000
 H                 -6.08064200   -1.12214800    1.68241900
 Zr                -1.13261900    0.01406600   -0.12038500
 C                 -0.89039000   -0.39981700   -2.33634300
 H                 -0.19555600   -1.24333400   -2.51214000
 H                 -1.84445400   -0.64904800   -2.84088000
 C                 -4.17285900    1.16772900   -1.67595100
 H                 -5.08087700    1.74934600   -1.43528400
 H                 -3.89642100    1.38301400   -2.72016400
 H                 -4.43242400    0.10065200   -1.60980600
 C                 -0.91053800   -1.11841000    3.26964600
 H                 -1.53144800   -1.64196500    4.01817100
 H                  0.13568900   -1.42585800    3.42591400
 H                 -0.97965800   -0.03997100    3.47885600
 C                  0.29289300   -4.09538900   -1.47823000
 C                  0.92605000   -4.04199300   -2.74103200
 C                  0.94414900   -4.78201900   -0.42760900
 C                  2.17626800   -4.64274100   -2.94287700
 H                  0.43532900   -3.51615300   -3.56691800
 C                  2.18957800   -5.39056900   -0.63526900
 H                  0.44840200   -4.88052000    0.54362300
 C                  2.81330800   -5.31732300   -1.89072600
 H                  2.65160800   -4.58669100   -3.92733400
 H                  2.66689500   -5.93989000    0.18281300
 H                  3.78499100   -5.79485400   -2.05112400
 C                  0.65154400    4.17880900   -1.12630300
 C                  2.05383400    4.25407200   -1.28652000
 C                 -0.16470900    4.82401200   -2.08413700
 C                  2.62077300    4.93243100   -2.37306800
 H                  2.70838700    3.76783500   -0.55561400
 C                  0.40363400    5.50931300   -3.16521600
 H                 -1.25124400    4.82735100   -1.95531400
 C                  1.79715600    5.56027800   -3.31896400
 H                  3.70936400    4.97037200   -2.48070700
 H                 -0.24625200    6.01614600   -3.88544100
 H                  2.23885000    6.09286700   -4.16666000
 C                  1.40594400    0.27327300    0.03344300
 Al                 3.45805100    0.16565400   -0.03906800
 H                  1.14299600    1.16705100   -0.56140600
 H                  1.12121600   -0.67600300   -0.46981700
 C                  4.04922400   -1.78169900    0.58327000
 C                  4.28805100    1.57038500    1.32905400
 H                  4.03419000   -2.45337500    1.47112700
 H                  4.96865300   -2.02653000    0.02056800
 H                  5.18074500    1.95896300    0.80549900
 H                  4.46100300    1.77014400    2.41140100
 H                  1.04523600    0.32867100    1.08429800
 H                  3.43899700    2.25564100    1.11943300
 H                  3.19619200   -2.18498500   -0.00475500
 Al                 4.58834300   -0.42634400    2.25492500
 C                  3.25900300   -0.60862200    3.70980300
 H                  3.15154900   -1.66143400    4.03976000
 H                  3.57709800   -0.03337400    4.60253200
 H                  2.24873200   -0.24363900    3.44035500
 C                  6.54140600   -0.63069200    2.40027900
 H                  6.96554600    0.07343000    3.14304400
 H                  6.81249600   -1.65010100    2.73957800
 H                  7.06750500   -0.45434900    1.44257200
 C                  4.20578700    0.47868200   -1.83482200
 H                  3.82350500   -0.26428000   -2.56290200
 H                  3.93666400    1.47870900   -2.22753100
 H                  5.31046900    0.40676000   -1.84539800
 H                 -0.47092100    0.49768700   -2.83343600
79
6_Me+_propene_A
 C                 -2.67953700    0.35417300   -0.04390500
 C                 -2.19469800    1.62763600   -0.55166500
 H                 -2.40570200   -0.58692300    1.98758200
 C                 -1.40061900    2.28288000    0.48686700
 C                 -1.47329600    1.41732100    1.64468300
 C                 -2.16814000    0.22111200    1.29540200
 C                  1.39077100    1.70618400   -1.62910700
 C                  2.14442700    0.51367700   -1.47892000
 C                  2.61328300    0.42175700   -0.12533900
 C                  2.05804900    1.56544100    0.58961600
 C                  1.26658500    2.36647600   -0.33746500
 C                 -3.54268700   -0.48164400   -0.83062300
 H                 -4.57056000   -0.60724400   -2.71462700
 C                 -3.88630500   -0.01374700   -2.10052500
 H                 -3.77518500    1.57110100   -3.58050000
 C                 -3.42908100    1.23691200   -2.59761100
 H                 -2.29990900    3.03657400   -2.23263900
 C                 -2.59030000    2.05420000   -1.85428800
 H                  2.06464800    2.63836500    2.50588800
 C                  2.40769600    1.75491400    1.96379700
 H                  3.60123000    1.03601000    3.59953100
 C                  3.28572900    0.86459400    2.56565400
 H                  4.57361900   -0.87517500    2.35556100
 C                  3.83903500   -0.23762500    1.85359600
 C                  3.53258900   -0.48831700    0.51385800
 H                  2.39081700   -0.16960100   -2.29093500
 Si                -0.07927000    3.63032800    0.17263700
 C                  0.35264100    4.65964700    1.70161200
 H                 -0.47565100    5.36765400    1.89353300
 H                  1.25941000    5.25798800    1.49375900
 H                  0.52250400    4.08996400    2.62822000
 C                 -0.50976400    4.87878800   -1.18222600
 H                 -0.65205600    4.45682200   -2.18898800
 H                  0.31001400    5.61919900   -1.24425600
 H                 -1.43006400    5.42401500   -0.90087400
 Zr                -0.04375400    0.30053900   -0.10053700
 C                 -0.56356300   -0.89500200   -1.95202300
 H                 -1.11042700   -0.31930200   -2.72341500
 H                  0.32852100   -1.34169400   -2.42993000
 C                  0.88235200    2.18457900   -2.96827700
 H                  1.41327900    3.10957300   -3.25704800
 H                  1.07160000    1.42473000   -3.74252900
 H                 -0.19628100    2.40455100   -2.96813200
 C                 -1.01490400    1.72380100    3.05421800
 H                 -1.49452100    2.65551900    3.40131800
 H                 -1.32477600    0.91791100    3.73839600
 H                  0.07450200    1.85416600    3.15565900
 C                 -4.05673900   -1.78183000   -0.32536000
 C                 -4.00906900   -2.92989900   -1.14871400
 C                 -4.62738500   -1.90015500    0.96285700
 C                 -4.50034000   -4.16036500   -0.69161500
 H                 -3.57186200   -2.85645200   -2.15024200
 C                 -5.12686500   -3.12940200    1.41282800
 H                 -4.72484000   -1.01244400    1.59623500
 C                 -5.05906900   -4.26499300    0.59071100
 H                 -4.44891400   -5.03931700   -1.34194500
 H                 -5.58587300   -3.19721400    2.40441900
 H                 -5.44954500   -5.22419800    0.94446200
 C                  4.17083200   -1.61348900   -0.22064200
 C                  4.26366100   -2.89274700    0.37434500
 C                  4.73773800   -1.42575300   -1.50241500
 C                  4.88791900   -3.95250300   -0.29628800
 H                  3.83018600   -3.05958300    1.36656000
 C                  5.36957900   -2.48469700   -2.16615200
 H                  4.72539400   -0.43224600   -1.96119400
 C                  5.44115100   -3.75275400   -1.56966300
 H                  4.94207000   -4.93734600    0.17808900
 H                  5.81866400   -2.31522000   -3.14978900
 H                  5.93233800   -4.57932800   -2.09203300
 H                 -1.23496800   -1.71945700   -1.63497800
 C                  0.44261500   -2.12287700    0.80146000
 H                 -0.43012800   -2.72245100    0.51531900
 H                  1.24675700   -2.01865200    0.05698400
 C                  0.63194800   -1.72126800    2.08810900
 H                  1.54950200   -1.16338500    2.33070200
 C                 -0.25806600   -2.08022800    3.23764700
 H                  0.29771900   -2.78416400    3.88836200
 H                 -0.49156900   -1.20486000    3.86710800
 H                 -1.18902200   -2.57281300    2.91432500
79
6_Me+_propene_B
 C                 -2.67502300    0.42012100   -0.11450400
 C                 -2.12200900    1.66214400   -0.62082900
 H                 -2.56928400   -0.46059400    1.95412500
 C                 -1.35458400    2.31443700    0.44499400
 C                 -1.50261600    1.47238900    1.60865200
 C                 -2.23277400    0.29662000    1.24873600
 C                  1.44416600    1.64015000   -1.59767400
 C                  2.18935600    0.44606100   -1.43312000
 C                  2.66351700    0.36875900   -0.08146800
 C                  2.10806000    1.51819600    0.62365500
 C                  1.33108500    2.31988600   -0.31340600
 C                 -3.52914400   -0.40350000   -0.92186200
 H                 -4.47034200   -0.53781500   -2.85038600
 C                 -3.79771400    0.04686000   -2.21533800
 H                 -3.56968100    1.60052900   -3.71500000
 C                 -3.27903500    1.27353600   -2.71195600
 H                 -2.11803700    3.04768000   -2.32263000
 C                 -2.45069200    2.07927600   -1.94400300
 H                  2.06009500    2.56203900    2.55721100
 C                  2.41651600    1.68668600    2.01028500
 H                  3.55169300    0.93476700    3.67205000
 C                  3.27247400    0.78265000    2.62476200
 H                  4.58714700   -0.93662400    2.42213900
 C                  3.85958700   -0.29928800    1.90996400
 C                  3.58933900   -0.53144800    0.56005900
 H                  2.43025200   -0.24903400   -2.23701200
 Si                 0.01411300    3.62257700    0.15940500
 C                  0.43389600    4.64425600    1.69643600
 H                 -0.37204000    5.38479800    1.85810100
 H                  1.36950000    5.20566000    1.51518600
 H                  0.55178000    4.07358000    2.63051600
 C                 -0.35289800    4.87473500   -1.21079200
 H                 -0.47271700    4.45092700   -2.21970600
 H                  0.48265400    5.59884900   -1.25148200
 H                 -1.27030500    5.43917700   -0.95942800
 Zr                -0.00841600    0.28024600   -0.02050900
 C                 -0.51450400   -1.02667200   -1.79905500
 H                 -1.04664700   -0.47341600   -2.59836000
 H                  0.36931800   -1.51248900   -2.25337500
 C                  0.95731300    2.10705500   -2.94888500
 H                  1.50796800    3.01764000   -3.24649700
 H                  1.14374400    1.33185600   -3.70871800
 H                 -0.11700800    2.34357400   -2.96736100
 C                 -1.07095900    1.76237300    3.02976500
 H                 -1.56224100    2.68531200    3.38488400
 H                 -1.37691200    0.94160500    3.69766200
 H                  0.01585800    1.90111600    3.14396600
 C                 -4.10599000   -1.67702200   -0.41492000
 C                 -4.04101700   -2.84714900   -1.20555300
 C                 -4.75206100   -1.74808000    0.84088700
 C                 -4.58858400   -4.05321100   -0.74703700
 H                 -3.54603100   -2.81017200   -2.18177600
 C                 -5.30682600   -2.95315500    1.29214900
 H                 -4.86428600   -0.84144700    1.44454900
 C                 -5.22068600   -4.11134500    0.50386900
 H                 -4.52297700   -4.94964800   -1.37172200
 H                 -5.82355300   -2.98389600    2.25682900
 H                 -5.65437700   -5.05152600    0.85834300
 C                  4.24791100   -1.64283600   -0.17527600
 C                  4.35534100   -2.92404500    0.41295100
 C                  4.81964100   -1.44028300   -1.45257400
 C                  4.99818100   -3.97102000   -0.25991200
 H                  3.91928000   -3.10363400    1.40184000
 C                  5.47041900   -2.48626600   -2.11856800
 H                  4.79483900   -0.44447000   -1.90607400
 C                  5.55648200   -3.75648300   -1.52870100
 H                  5.06316100   -4.95771700    0.20928900
 H                  5.92267900   -2.30493000   -3.09865900
 H                  6.06255800   -4.57313200   -2.05250700
 H                 -1.20647700   -1.82153700   -1.44846000
 C                  0.74891300   -1.83713300    1.16755100
 H                  0.99064900   -2.13348600    0.13512600
 H                  1.58333700   -1.51189700    1.80269400
 C                 -0.46590000   -2.15255100    1.70897700
 C                 -0.75856300   -2.13578400    3.17915900
 H                 -1.77771100   -1.78371400    3.40910500
 H                 -0.71010600   -3.18536900    3.53296300
 H                 -0.01882400   -1.55066300    3.74894200
 H                 -1.24159700   -2.58133500    1.05782700
79
6_Me+_propene_C
 C                  2.69784800    0.40749800    0.00459200
 C                  2.18734100    1.64268200    0.57683100
 H                  2.48829100   -0.39668400   -2.09543600
 C                  1.42484400    2.36564600   -0.44374800
 C                  1.52855100    1.56916600   -1.64678200
 C                  2.22559300    0.35869000   -1.35248800
 C                 -1.37324900    1.67277900    1.61293500
 C                 -2.12601600    0.48934800    1.40621700
 C                 -2.60471900    0.46605700    0.05290700
 C                 -2.04601100    1.64164700   -0.60754400
 C                 -1.25581500    2.39919100    0.35573000
 C                  3.53883200   -0.47667800    0.76326600
 H                  4.49707900   -0.72707200    2.67112200
 C                  3.83196300   -0.09640700    2.07328900
 H                  3.65463100    1.38248600    3.65300100
 C                  3.34741000    1.11504300    2.63731900
 H                  2.23231000    2.93660500    2.35051400
 C                  2.53528000    1.98001500    1.91987900
 H                 -2.00624600    2.77179900   -2.49152700
 C                 -2.36323100    1.87373400   -1.98294800
 H                 -3.51483400    1.20276400   -3.66779900
 C                 -3.22858100    1.00327100   -2.63052200
 H                 -4.55287600   -0.71323600   -2.49467000
 C                 -3.81594400   -0.10597300   -1.95989200
 C                 -3.53867500   -0.40072300   -0.62328700
 H                 -2.36864300   -0.23260100    2.18544400
 Si                 0.08998300    3.68912100   -0.07830200
 C                 -0.32422100    4.79755300   -1.55595700
 H                  0.50845000    5.51137800   -1.70155300
 H                 -1.23089300    5.38709300   -1.32373700
 H                 -0.48830700    4.28090900   -2.51424300
 C                  0.50596500    4.87061500    1.34003400
 H                  0.65671200    4.40207600    2.32473700
 H                 -0.32236900    5.59720800    1.43997300
 H                  1.41919700    5.44006000    1.08452400
 Zr                 0.04684100    0.35226500   -0.02276500
 C                  0.48805500   -1.06849600    1.68427700
 H                  0.73863500   -0.50962500    2.60876900
 H                 -0.41019200   -1.68075100    1.90075500
 C                 -0.88091500    2.09004900    2.97831700
 H                 -1.42289800    2.99618800    3.30394500
 H                 -1.07501700    1.29371100    3.71396000
 H                  0.19515800    2.31773900    3.00351600
 C                  1.08310100    1.92951100   -3.04667800
 H                  1.67653600    2.78703900   -3.41158800
 H                  1.25715500    1.08709000   -3.73677900
 H                  0.02149300    2.21057900   -3.11459500
 C                  4.06896900   -1.74316600    0.19211000
 C                  4.01762500   -2.93588500    0.95076300
 C                  4.65490400   -1.79091600   -1.09424000
 C                  4.51919300   -4.13799800    0.43376300
 H                  3.57146200   -2.91892500    1.95095100
 C                  5.16281400   -2.99292900   -1.60513600
 H                  4.75864900   -0.87026700   -1.67731800
 C                  5.09052200   -4.17185400   -0.84699200
 H                  4.46682200   -5.05046700    1.03625100
 H                  5.63148900   -3.00520100   -2.59434100
 H                  5.48811800   -5.10917500   -1.24823900
 C                 -4.21367800   -1.53287200    0.06524600
 C                 -4.37140000   -2.77626800   -0.58991700
 C                 -4.75758600   -1.38595200    1.36194600
 C                 -5.03349400   -3.84041900    0.03641000
 H                 -3.96487100   -2.91203300   -1.59857000
 C                 -5.42643000   -2.44858700    1.98254800
 H                 -4.69827300   -0.41788100    1.86871400
 C                 -5.56109100   -3.68133100    1.32652600
 H                 -5.13943400   -4.79608700   -0.48662800
 H                 -5.85586700   -2.30832000    2.97949600
 H                 -6.08215300   -4.51068000    1.81440200
 H                  1.33682900   -1.74446300    1.47067000
 C                  0.25677700   -2.43274000   -1.21620700
 H                  1.35078300   -2.34655200   -1.29575700
 C                 -0.52562700   -1.46102800   -1.76670000
 H                 -0.06675000   -0.68440800   -2.40376600
 H                 -1.61746900   -1.54507900   -1.78927000
 C                 -0.25131600   -3.66695500   -0.54487000
 H                  0.01826400   -4.53651100   -1.17654100
 H                  0.25327100   -3.82447300    0.42419200
 H                 -1.34316200   -3.65445000   -0.40174600
79
6_Me+_propene_D
 C                  2.67985700    0.41125200   -0.03087100
 C                  2.17459400    1.65462300    0.52900000
 H                  2.42600800   -0.44119100   -2.10211800
 C                  1.38091100    2.34983400   -0.48567300
 C                  1.46164600    1.53007600   -1.67671500
 C                  2.17620600    0.33298600   -1.37648200
 C                 -1.38062900    1.67601000    1.63825900
 C                 -2.12347500    0.48244600    1.43744900
 C                 -2.60730600    0.45277200    0.08534000
 C                 -2.07240900    1.64039800   -0.57472500
 C                 -1.27871900    2.40231600    0.38190000
 C                  3.55033300   -0.44754100    0.72348200
 H                  4.55490500   -0.64983000    2.61409200
 C                  3.86764600   -0.03881800    2.02102800
 H                  3.70805800    1.46529300    3.57744800
 C                  3.38239600    1.17607300    2.57354200
 H                  2.23953600    2.97950400    2.27864200
 C                  2.54502700    2.01957900    1.85755000
 H                 -2.08659000    2.80396700   -2.43678600
 C                 -2.41608100    1.88923400   -1.94011600
 H                 -3.56662900    1.21155400   -3.62418400
 C                 -3.26287900    1.00525600   -2.59338000
 H                 -4.51755900   -0.76319700   -2.47649800
 C                 -3.80223300   -0.13583200   -1.93609200
 C                 -3.51467300   -0.43637900   -0.60214600
 H                 -2.35381800   -0.23993500    2.21973700
 Si                 0.06236600    3.68317800   -0.09653100
 C                 -0.37882200    4.78327300   -1.57264800
 H                  0.44564500    5.50540100   -1.72431100
 H                 -1.29048700    5.36397300   -1.33802900
 H                 -0.53968000    4.26158100   -2.52881000
 C                  0.51281400    4.87355000    1.30396300
 H                  0.65436200    4.41440400    2.29461600
 H                 -0.30073200    5.61778300    1.39591800
 H                  1.43659700    5.42154300    1.04004700
 Zr                 0.03029600    0.34831400    0.01544500
 C                  0.52862100   -1.04304300    1.73589400
 H                  0.87324300   -0.45013000    2.60814100
 H                 -0.34682600   -1.63422400    2.06844900
 C                 -0.87308100    2.09625400    2.99732500
 H                 -1.42557000    2.99130500    3.33569300
 H                 -1.03888700    1.29388200    3.73333200
 H                  0.19904000    2.34413000    3.00313200
 C                  0.97866500    1.85861100   -3.07114000
 H                  1.58880500    2.68165700   -3.48534800
 H                  1.09691000    0.98818600   -3.73709200
 H                 -0.07391100    2.17582900   -3.11042100
 C                  4.09621700   -1.71214400    0.16561300
 C                  4.09587000   -2.88807100    0.95125200
 C                  4.65073600   -1.77271800   -1.13371300
 C                  4.61605500   -4.08777000    0.44792000
 H                  3.67175200   -2.86115400    1.96071500
 C                  5.17795600   -2.97176900   -1.63107600
 H                  4.71478400   -0.86303600   -1.73925200
 C                  5.15618300   -4.13499000   -0.84583900
 H                  4.60184700   -4.98799000    1.07053000
 H                  5.62214100   -2.99394600   -2.63135200
 H                  5.56852900   -5.07030400   -1.23678500
 C                 -4.16659300   -1.58918800    0.07529800
 C                 -4.31489000   -2.82495900   -0.59788500
 C                 -4.69956400   -1.46909900    1.37979900
 C                 -4.95746200   -3.90630000    0.01869200
 H                 -3.91283000   -2.94001300   -1.61063100
 C                 -5.34882800   -2.54949000    1.99014600
 H                 -4.64900000   -0.50811400    1.90040300
 C                 -5.47433000   -3.77361600    1.31622900
 H                 -5.05618700   -4.85536300   -0.51757100
 H                 -5.77040400   -2.42998600    2.99309700
 H                 -5.97992400   -4.61697600    1.79629000
 H                  1.34761800   -1.73870500    1.47417500
 C                 -0.63439600   -2.36319000   -0.90858500
 C                 -0.44745300   -1.41142300   -1.86615300
 H                  0.37030500   -1.48816100   -2.58906000
 H                 -1.23757100   -0.66848400   -2.07664900
 C                  0.24382100   -3.55576800   -0.69860300
 H                  0.49327600   -3.68629500    0.36797800
 H                 -0.32414700   -4.45839400   -0.99857900
 H                  1.17115100   -3.50829800   -1.29120500
 H                 -1.52911200   -2.29793100   -0.27116200
