Supporting Information

© Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2007

Cobalt(I)-Mediated Preparations of Polyborylated Cyclohexadienes: Scope,

Limitations, and Mechanistic Insight

Anaïs Geny, David Lebœuf, Gabriel Rouquié, K. Peter C. Vollhardt, Max Malacria, Vincent Gandon, and

Corinne Aubert

Supporting Information

Coordinates of the species involved

A1 (Ph) TSA1-B2 (Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 -0.886471000 -0.510072000 3.064045000

6 0.135266000 0.482620000 3.090700000

6 -0.264162000 -1.737867000 2.713639000

6 1.396489000 -0.148597000 2.838549000

6 1.147804000 -1.518609000 2.594971000

5 2.197193000 1.700357000 -0.301872000

5 1.967382000 -1.765343000 -0.864503000

8 2.434713000 2.719481000 -1.200453000

8 2.572630000 -1.178106000 -1.955753000

6 0.794995000 1.258321000 0.076702000

6 0.516469000 -1.526156000 -0.496143000

6 -0.465778000 1.342285000 0.191809000

8 3.359465000 1.169473000 0.227762000

6 -0.731310000 -1.452370000 -0.341381000

8 2.821162000 -2.572181000 -0.140968000

27 0.092413000 -0.328217000 1.125044000

6 4.457318000 1.951756000 -0.263240000

6 4.138992000 -2.401087000 -0.680060000

6 3.850981000 2.816972000 -1.392831000

6 3.917678000 -1.670871000 -2.024690000

6 -1.678220000 2.092678000 -0.041830000

6 -2.909505000 1.721391000 0.523042000

6 -0.253050000 -1.070384000 -0.239579000

6 -0.708876000 0.802998000 -0.103350000

6 1.027979000 -1.232528000 -0.367541000

27 0.863648000 0.144352000 0.993364000

6 2.071823000 -0.846846000 2.446111000

5 2.194685000 -2.056150000 -0.879665000

6 0.728457000 0.932043000 3.021473000

5 0.901627000 2.867459000 -0.756520000

6 2.698079000 0.347032000 1.967569000

6 1.864684000 1.445842000 2.331004000

8 2.355050000 -2.416490000 -2.201018000

8 1.847144000 3.618234000 -0.077788000

6 0.863994000 -0.483697000 3.100248000

6 0.351558000 1.541041000 -0.274767000

8 3.232017000 -2.496862000 -0.074590000

8 0.516417000 3.452443000 -1.948936000

6 4.089092000 -3.319095000 -0.878089000

6 1.323300000 4.619560000 -2.149359000

6 3.628244000 -3.061108000 -2.331884000

6 2.022156000 4.850455000 -0.789293000

1 2.437591000 -1.849554000 2.278505000

1 -0.105787000 1.514010000 3.388534000

6 -1.624278000 3.245206000 -0.854445000

6 -4.054406000 2.480611000 0.288977000

6 -2.770696000 3.998231000 -1.087156000

6 -3.989881000 3.619954000 -0.515490000

6 -2.073208000 -1.808455000 -0.747777000

6 -3.123370000 -1.932999000 0.178042000

6 -2.340209000 -2.061441000 -2.108137000

6 -4.397474000 -2.312494000 -0.239291000

6 -3.617376000 -2.430699000 -2.521837000

6 -4.650842000 -2.560324000 -1.590109000

1 -1.940044000 -0.346529000 3.241588000

1 -0.014912000 1.537847000 3.274222000

1 -0.764328000 -2.683711000 2.555643000

1 2.353036000 0.348963000 2.766857000

1 1.878170000 -2.256619000 2.295604000

1 5.253226000 1.287921000 -0.615578000

1 4.855785000 2.560324000 0.557688000

1 4.615954000 -3.378843000 -0.797617000

1 4.730747000 -1.800874000 0.020667000

1 4.158085000 3.865889000 -1.336800000

1 4.102068000 2.433891000 -2.389289000

1 4.606971000 -0.833637000 -2.171352000

1 4.004569000 -2.345648000 -2.884831000

1 -2.953429000 0.829267000 1.136785000

1 -0.673307000 3.531819000 -1.293091000

1 -5.000027000 2.179960000 0.731294000

1 -2.715336000 4.882927000 -1.715396000

1 -4.883847000 4.209187000 -0.699347000

1 -2.924139000 -1.733656000 1.225451000

1 -1.534630000 -1.960232000 -2.828466000

1 -5.195867000 -2.411356000 0.490981000

1 -3.807112000 -2.618611000 -3.574968000

1 -5.646245000 -2.848720000 -1.915412000

1 3.628228000 0.399707000 1.420977000

1 2.034200000 2.478832000 2.063008000

1 0.150462000 -1.166936000 3.540610000

1 3.958740000 -4.367448000 -0.582584000

1 0.687308000 5.458558000 -2.448434000

1 5.132736000 -3.038566000 -0.704768000

1 2.040840000 4.424187000 -2.955817000

1 4.312304000 -2.394956000 -2.871895000

1 3.090408000 5.066212000 -0.889587000

1 3.513997000 -3.982360000 -2.911546000

1 1.556886000 5.663167000 -0.217764000

6 -1.442069000 -1.936413000 -0.333617000

6 -2.192339000 -1.979232000 -1.518696000

1 -1.918176000 -1.328482000 -2.342819000

1 -3.842347000 -2.877075000 -2.564289000

6 -3.274013000 -2.851021000 -1.638784000

6 -3.629632000 -3.682928000 -0.575476000

1 -4.475865000 -4.357538000 -0.669258000

6 -2.891126000 -3.643615000 0.609452000

1 -3.158480000 -4.291165000 1.440079000

6 -1.804554000 -2.778453000 0.729597000

1 -1.223979000 -2.752047000 1.647188000

6 -2.153742000 1.051329000 -0.035462000

6 -2.751062000 1.857757000 -1.021923000

1 -2.134879000 2.250858000 -1.825044000

1 -4.557656000 2.780700000 -1.729092000

6 -4.110007000 2.157444000 -0.959675000

6 -4.895248000 1.662747000 0.085280000

1 -5.955125000 1.896449000 0.130701000

6 -4.308473000 0.866379000 1.070503000

1 -4.910533000 0.479667000 1.888122000

6 -2.949937000 0.558438000 1.009681000

1 -2.497394000 -0.065336000 1.773374000

B2 (Ph) A1 (CH2OMe)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 0.873565000 0.600310000 -0.114702000

6 -0.630588000 0.701466000 -0.068404000

6 1.300375000 -0.683512000 -0.111229000

6 -1.349197000 -0.408735000 -0.455605000

27 -0.284017000 -1.556420000 0.508483000

5 2.689836000 -1.263660000 -0.414218000

8 3.390433000 -0.979975000 -1.569717000

8 3.362514000 -2.171853000 0.393271000

5 -2.793155000 -0.654062000 -0.927944000

8 -3.674738000 -1.557176000 -0.360793000

8 -3.317224000 -0.054198000 -2.058811000

6 -4.916174000 -1.482521000 -1.075263000

6 4.553402000 -2.584296000 -0.290770000

6 0.682911000 -3.142594000 1.611826000

6 -1.242589000 -3.459404000 0.355447000

6 -0.425085000 -2.720549000 2.374698000

6 -1.618968000 -2.911313000 1.601532000

6 0.188011000 -3.554911000 0.328646000

6 -4.594879000 -0.643816000 -2.334137000

6 4.670432000 -1.614220000 -1.489651000

6 1.737651000 1.803558000 -0.228894000

6 -1.295747000 1.935595000 0.453215000

6 -2.387159000 2.519860000 -0.212527000

6 -3.001667000 3.662504000 0.300684000

6 -2.548046000 4.236988000 1.489467000

6 -1.463605000 3.665186000 2.158410000

6 -0.838454000 2.532188000 1.641066000

6 1.378661000 2.889767000 -1.046919000

6 -2.142444000 -0.575510000 2.509450000

6 -1.287526000 0.538648000 2.756462000

6 -1.303782000 -1.708605000 2.339973000

6 0.067113000 0.077652000 2.826337000

6 0.057562000 -1.310059000 2.558206000

1 -3.219644000 -0.551635000 2.420954000

1 -1.605744000 1.565591000 2.876411000

1 -1.629023000 -2.708748000 2.087559000

1 0.940595000 0.697041000 2.971581000

1 0.922426000 -1.951143000 2.460622000

5 1.287721000 2.011963000 -0.206316000

5 1.645792000 -1.517824000 -0.614739000

8 1.699168000 2.817483000 -1.241093000

8 2.460533000 -0.743525000 -1.412622000

6 -0.124267000 1.457837000 -0.088294000

6 0.133282000 -1.421828000 -0.608613000

6 -1.372509000 1.330509000 -0.177460000

8 2.276433000 1.786136000 0.732547000

6 -1.115771000 -1.461071000 -0.715669000

8 2.349660000 -2.387567000 0.194145000

27 -0.774164000 -0.257022000 0.859484000

6 3.411451000 2.580637000 0.361079000

6 3.747026000 -2.116200000 0.021483000

6 3.101269000 3.058139000 -1.076588000

6 3.815361000 -1.157500000 -1.192134000

1 4.320952000 1.974418000 0.423513000

1 4.282115000 -3.055692000 -0.148137000

1 3.506732000 3.416577000 1.064995000

6 2.230377000 3.982310000 -1.197570000

6 3.455508000 4.020105000 -0.527068000

6 3.821419000 2.953934000 0.296197000

6 2.969084000 1.860447000 0.446201000

1 -5.666366000 -1.001916000 -0.436166000

1 -5.262007000 -2.493315000 -1.313342000

1 4.440333000 -3.628066000 -0.610104000

1 5.407277000 -2.524896000 0.391553000

1 1.724886000 -3.076113000 1.885373000

1 -1.909495000 -3.667495000 -0.468195000

1 -0.379606000 -2.275979000 3.360717000

1 -2.623486000 -2.642346000 1.892663000

1 0.785710000 -3.925426000 -0.491864000

1 -4.514919000 -1.260223000 -3.237428000

1 -5.329962000 0.145521000 -2.518681000

1 5.439184000 -0.848326000 -1.327985000

1 4.886990000 -2.126411000 -2.432511000

1 -2.741278000 2.084239000 -1.140705000

1 -3.837012000 4.107013000 -0.233799000

1 -3.030819000 5.124750000 1.888095000

1 -1.098727000 4.105822000 3.082100000

1 0.011781000 2.100626000 2.160393000

1 0.433428000 2.868186000 -1.579816000

1 1.938034000 4.806217000 -1.842895000

1 4.115409000 4.875508000 -0.641603000

1 4.767131000 2.977977000 0.831127000

1 3.245234000 1.042126000 1.105348000

1 4.135442000 -1.654616000 0.936768000

1 3.311379000 4.121474000 -1.227180000

1 4.439315000 -0.278857000 -1.001154000

1 3.650241000 2.483314000 -1.832097000

1 4.185754000 -1.654366000 -2.096467000

6 -2.718233000 1.813175000 -0.534047000

1 -3.169076000 1.128917000 -1.274465000

1 -3.369338000 1.776893000 0.357887000

6 -2.377177000 -1.964707000 -1.313693000

1 -3.019030000 -2.369344000 -0.511500000

1 -2.921302000 -1.133362000 -1.773652000

8 -2.653059000 3.129500000 -1.052272000

6 -3.921944000 3.610931000 -1.440938000

1 -4.625541000 3.650254000 -0.593139000

1 -4.372445000 2.990221000 -2.232365000

1 -3.778218000 4.622831000 -1.826358000

8 -2.199025000 -2.923180000 -2.340668000

6 -1.712176000 -4.169374000 -1.877936000

1 -2.387343000 -4.611591000 -1.127173000

1 -0.709848000 -4.083191000 -1.438696000

1 -1.666598000 -4.832902000 -2.744703000

TSA1-B2 (CH2OMe) B2 (CH2OMe)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 -0.983739000 1.123095000 -0.405896000

6 0.998236000 1.109522000 -0.374198000

6 -0.872183000 1.253534000 0.237543000

6 0.616005000 1.153324000 0.120995000

6 0.998236000 1.109522000 -0.374198000

6 -1.463239000 -0.072884000 -0.403324000

6 1.461633000 -0.093287000 -0.366412000

5 2.554487000 -1.087833000 -0.704048000

27 -0.019729000 -0.020940000 0.943810000

8 3.176220000 -1.897705000 0.232435000

6 -1.234500000 -0.729884000 2.534065000

6 0.760897000 0.341944000 2.942347000

6 -0.179600000 -1.650035000 2.244776000

6 1.054478000 -0.980471000 2.495042000

6 -0.653402000 0.493083000 2.972407000

8 3.013879000 -1.308389000 -1.985828000

6 3.941780000 -2.398307000 -1.941747000

6 4.220384000 -2.616461000 -0.436181000

1 -2.287236000 -0.922482000 2.385163000

1 1.490541000 1.105104000 3.176619000

1 -0.300063000 -2.660938000 1.883624000

1 2.039019000 -1.385920000 2.310430000

1 -1.194178000 1.393832000 3.229658000

1 4.842092000 -2.136415000 -2.506556000

1 3.483419000 -3.278231000 -2.410143000

1 4.184932000 -3.670635000 -0.143528000

1 5.190461000 -2.204717000 -0.131253000

6 1.538318000 2.491236000 -0.558140000

1 1.153030000 3.163610000 0.227105000

1 1.202850000 2.904348000 -1.526649000

6 -1.498611000 2.510621000 -0.615648000

1 -1.069452000 3.201611000 0.128825000

1 -1.190577000 2.879483000 -1.610919000

5 -2.541629000 -1.081088000 -0.743773000

8 -3.168797000 -1.880002000 0.198119000

6 -4.196357000 -2.619756000 -0.473326000

1 -5.174623000 -2.210001000 -0.192664000

1 -4.157912000 -3.667744000 -0.159585000

6 -3.894825000 -2.428752000 -1.978054000

1 -4.788196000 -2.189446000 -2.563471000

1 -3.417669000 -3.312113000 -2.420513000

8 -2.979339000 -1.328302000 -2.028291000

8 -2.911051000 2.502376000 -0.519542000

8 2.952259000 2.446948000 -0.515956000

6 -3.472535000 3.765774000 -0.806539000

6 0.616005000 1.153324000 0.120995000

6 -1.485726000 0.048691000 0.279562000

6 1.201675000 -0.048992000 0.406845000

6 -1.543045000 2.602902000 0.326198000

6 1.423323000 2.372426000 -0.276508000

5 -2.947584000 -0.275709000 0.610007000

5 2.664439000 -0.399883000 0.747075000

8 -3.715335000 0.467806000 1.494892000

8 3.299287000 0.079766000 1.875788000

8 -3.649303000 -1.364514000 0.113227000

8 3.428525000 -1.335234000 0.069178000

6 -4.971067000 -0.194505000 1.678326000

6 4.553370000 -0.595951000 2.007636000

27 -0.082307000 -1.018617000 -0.479954000

6 -4.997617000 -1.292173000 0.589285000

6 4.723897000 -1.371343000 0.679713000

8 -1.483459000 3.252763000 -0.945973000

8 2.753299000 1.994931000 -0.581088000

6 -2.087487000 4.528109000 -0.923568000

6 3.597310000 3.103720000 -0.803361000

6 -0.792971000 -2.932263000 -0.253574000

6 0.636139000 -3.006223000 -0.353002000

6 -1.300447000 -2.483682000 -1.519823000

6 1.010191000 -2.526647000 -1.630047000

6 -0.191266000 -2.210618000 -2.345472000

1 -1.042418000 3.236458000 1.081832000

1 0.948975000 2.876054000 -1.131017000

1 -2.586008000 2.472375000 0.641842000

1 1.417312000 3.093690000 0.561992000

1 -5.787658000 0.527243000 1.573763000

1 5.350490000 0.135754000 2.175752000

1 -5.010289000 -0.613847000 2.691317000

1 4.511938000 -1.264260000 2.876979000

1 -5.659723000 -1.031432000 -0.245776000

1 5.449085000 -0.891401000 0.011023000

1 -5.302990000 -2.269428000 0.977039000

1 5.030355000 -2.411869000 0.829151000

1 -3.153492000 4.470817000 -0.651716000

1 3.672258000 3.745869000 0.088388000

1 -1.590831000 5.206951000 -0.210908000

1 3.246611000 3.721644000 -1.644842000

1 -3.235502000 4.097530000 -1.830231000

1 -4.556104000 3.665971000 -0.710151000

1 -3.124221000 4.541261000 -0.104881000

6 3.533838000 3.704691000 -0.786929000

1 3.267398000 4.072614000 -1.790818000

1 3.231041000 4.466642000 -0.050227000

1 4.617430000 3.576436000 -0.734558000

1 -2.002038000 4.948044000 -1.929098000

1 4.589437000 2.713828000 -1.043433000

1 -1.391239000 -3.209087000 0.601945000

1 1.315119000 -3.283402000 0.440169000

1 -2.340347000 -2.304002000 -1.744387000

1 2.023433000 -2.381266000 -1.974003000

1 -0.234660000 -1.774115000 -3.335351000

A1 (Me) TSA1-B2 (Me)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 -3.225333000 -0.085335000 -1.291957000

6 -2.253705000 -0.942577000 -1.883484000

6 -2.666716000 1.220846000 -1.276611000

6 -1.136834000 -0.151590000 -2.310795000

6 -1.390308000 1.184742000 -1.930429000

1 -4.183178000 -0.381814000 -0.887778000

1 -2.343008000 -2.014188000 -2.001730000

1 -3.123317000 2.102322000 -0.846983000

1 -0.231660000 -0.527387000 -2.765765000

1 -0.715548000 2.022421000 -2.036330000

5 1.426308000 -1.672968000 0.042175000

5 0.914855000 1.785078000 0.717248000

8 2.321962000 -2.372286000 0.821128000

8 2.102694000 1.249479000 1.175552000

6 -0.046994000 -1.538104000 0.389106000

6 -0.449458000 1.277237000 1.129823000

6 -1.188674000 -1.780375000 0.860242000

8 2.000976000 -1.148822000 -1.100577000

6 -1.574613000 0.951531000 1.576713000

8 1.102916000 2.827156000 -0.169998000

27 -1.376108000 -0.069159000 -0.153622000

6 3.357804000 -1.608878000 -1.152144000

6 -1.327654000 -0.335234000 0.476482000

6 0.083709000 -1.008411000 -0.705153000

6 -0.831892000 0.246671000 1.519127000

6 1.258574000 -0.757352000 -0.225476000

5 2.715717000 -1.121030000 -0.041077000

27 0.203929000 0.892695000 -0.022708000

8 3.766884000 -0.233747000 -0.213560000

6 -0.110990000 2.959193000 0.386258000

6 0.568687000 2.250154000 -1.694730000

6 1.274922000 2.621663000 0.473485000

6 1.690522000 2.181251000 -0.817486000

6 -0.542549000 2.737585000 -0.950791000

8 3.143830000 -2.378918000 0.339531000

6 4.558743000 -2.319748000 0.551192000

6 4.989288000 -0.964391000 -0.056054000

1 -0.727051000 3.274433000 1.216053000

1 0.558583000 1.949370000 -2.733649000

1 1.888017000 2.678031000 1.360994000

1 2.671278000 1.800099000 -1.063260000

1 -1.549898000 2.869903000 -1.322019000

1 5.039094000 -3.175253000 0.065647000

1 4.763179000 -2.374610000 1.627785000

6 3.357804000 -1.608878000 -1.152144000

6 2.507061000 2.929022000 -0.437024000

6 3.624393000 -2.199035000 0.251683000

6 3.175183000 2.024958000 0.625997000

1 4.021165000 -0.773093000 -1.397151000

1 2.818370000 3.975637000 -0.362429000

1 3.449234000 -2.363268000 -1.943525000

1 2.701656000 2.579107000 -1.457786000

1 4.142566000 -3.162470000 0.218246000

1 3.929209000 1.356557000 0.198574000

1 4.200934000 -1.514747000 0.885976000

1 3.643435000 2.604501000 1.430723000

6 -2.174264000 -2.626712000 1.560903000

1 -2.573112000 -2.117008000 2.444096000

1 -3.025487000 -2.854474000 0.909747000

1 -1.720883000 -3.569515000 1.888362000

6 -2.690873000 1.054208000 2.536870000

1 -2.471199000 1.797375000 3.312291000

1 -3.616777000 1.347191000 2.029803000

1 -2.881709000 0.095746000 3.030155000

1 4.763179000 -2.374610000 1.627785000

1 5.670566000 -0.403673000 0.591656000

1 5.465574000 -1.083309000 -1.037505000

6 -0.510104000 -1.821841000 -1.814600000

1 -1.147458000 -1.216048000 -2.466574000

1 0.294593000 -2.247481000 -2.420564000

1 -1.118797000 -2.649337000 -1.435668000

6 -2.670322000 -0.794437000 -0.004755000

1 -2.909873000 -0.385159000 -0.991326000

1 -2.728784000 -1.885439000 -0.077785000

1 -3.438737000 -0.463551000 0.699472000

5 -0.867837000 0.648368000 2.976704000

8 -0.641925000 1.939921000 3.427079000

6 -0.860040000 1.954307000 4.843159000

1 -1.800902000 2.477302000 5.056566000

1 -0.045757000 2.496494000 5.334182000

6 -0.919070000 0.462212000 5.244513000

1 -1.746844000 0.236640000 5.924356000

1 0.013766000 0.122127000 5.711441000

8 -1.106762000 -0.238130000 4.009523000

B2 (Me) A2 (Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 0.762204000 1.757250000 0.510391000

6 -0.734061000 1.707125000 0.563587000

6 1.348414000 0.617502000 0.055741000

6 -1.328716000 0.608350000 0.001278000

27 -0.021736000 -0.634804000 0.466219000

5 2.809433000 0.411887000 -0.367081000

8 3.628319000 1.434826000 -0.824386000

6 -1.221823000 -0.095030000 3.001439000

6 -0.418948000 1.075180000 2.982755000

6 -0.336682000 -1.208607000 2.951405000

6 0.962775000 0.685118000 2.990689000

6 1.012042000 -0.728631000 2.986097000

1 -2.300842000 -0.142021000 2.988572000

1 -0.781667000 2.093577000 2.950799000

8 3.628319000 1.434826000 -0.824386000

8 3.462702000 -0.812861000 -0.391054000

5 -2.797381000 0.414146000 -0.407231000

8 -3.396785000 -0.818037000 -0.622304000

8 -3.671140000 1.460792000 -0.660169000

6 -4.714939000 -0.599900000 -1.137064000

6 4.759611000 -0.630384000 -0.968164000

6 1.172282000 -2.420171000 0.879380000

6 -0.752687000 -2.385840000 -0.414697000

6 0.050024000 -2.481134000 1.734865000

6 -1.141352000 -2.463635000 0.947555000

6 0.680174000 -2.324097000 -0.462296000

6 -4.960103000 0.917599000 -0.963472000

6 4.932935000 0.903573000 -1.073207000

1 -5.432248000 -1.212907000 -0.581829000

1 -4.743655000 -0.906435000 -2.190018000

1 4.787570000 -1.119389000 -1.949918000

1 5.515232000 -1.100478000 -0.330245000

1 2.210754000 -2.372070000 1.168036000

1 -1.425418000 -2.308738000 -1.255058000

1 0.084869000 -2.477854000 2.817569000

1 -2.157450000 -2.464945000 1.313314000

1 1.288946000 -2.241218000 -1.349969000

1 -5.353968000 1.391277000 -1.868419000

1 -5.646198000 1.134591000 -0.135272000

1 5.631029000 1.293852000 -0.322007000

1 5.278290000 1.225159000 -2.061182000

6 -1.489139000 2.852402000 1.204424000

1 -1.223928000 2.952350000 2.264521000

1 -1.230740000 3.804516000 0.725417000

1 -2.566534000 2.711636000 1.122049000

6 1.475627000 3.025220000 0.923444000

1 1.294133000 3.259887000 1.980173000

1 2.550100000 2.932806000 0.765021000

1 1.119423000 3.886574000 0.344166000

1 -0.781667000 2.093577000 2.950799000

1 -0.634321000 -2.246495000 2.894305000

1 1.810146000 1.354614000 2.949312000

1 1.902508000 -1.340833000 2.964529000

5 2.012056000 2.021822000 -0.314945000

5 -2.021734000 -2.021746000 -0.362234000

8 3.059326000 1.981140000 0.585246000

8 -3.062655000 -1.968122000 0.543494000

6 0.635787000 1.437613000 -0.047693000

6 0.631998000 -1.385417000 -0.121255000

6 -0.628922000 1.357032000 -0.084631000

8 2.334507000 2.674218000 -1.484698000

6 -0.631187000 -1.473936000 -0.090617000

8 -2.365913000 -2.642565000 -1.542564000

27 -0.010052000 -0.032495000 1.200574000

6 3.722399000 3.029342000 -1.430033000

6 -3.762378000 -2.962370000 -1.488215000

6 4.153382000 2.721446000 0.025964000

6 -4.183167000 -2.657514000 -0.028002000

1 3.838760000 4.085655000 -1.692258000

1 -3.905923000 -4.012930000 -1.760206000

1 4.272165000 2.427420000 -2.162692000

1 -4.297773000 -2.339968000 -2.214255000

1 5.065005000 2.118093000 0.079156000

1 -5.070216000 -2.018948000 0.031351000

1 4.306075000 3.631758000 0.617548000

1 -4.373787000 -3.568608000 0.551144000

6 -1.894922000 1.846295000 -0.578735000

6 -1.902671000 2.826141000 -1.594527000

1 -0.954503000 3.180302000 -1.987433000

1 -3.095796000 4.080722000 -2.865681000

6 -3.104977000 3.326596000 -2.083594000

6 -4.321427000 2.862403000 -1.572190000

1 -5.258916000 3.255825000 -1.955071000

6 -4.324813000 1.889907000 -0.570527000

1 -5.267304000 1.525491000 -0.170674000

6 -3.123418000 1.381546000 -0.077264000

1 -3.121037000 0.612678000 0.686761000

6 1.909441000 -1.840098000 -0.616859000

6 1.943211000 -2.802420000 -1.648644000

1 1.004977000 -3.169809000 -2.052957000

1 3.169240000 -4.011017000 -2.932891000

6 3.158395000 -3.269704000 -2.138690000

6 4.362045000 -2.788500000 -1.612908000

1 5.309607000 -3.155944000 -1.996780000

6 4.339638000 -1.832475000 -0.595788000

1 5.271994000 -1.454504000 -0.184989000

6 3.125245000 -1.357815000 -0.100701000

1 3.103149000 -0.602041000 0.676152000

TSA2-B3 (Ph) B3 (Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 -0.552579000 0.928409000 -0.099611000

6 1.144811000 0.036246000 -0.200686000

6 -1.500808000 0.022427000 -0.153346000

6 1.000862000 -1.252145000 -0.302059000

5 -0.565100000 2.466082000 -0.091711000

5 1.557288000 -2.568811000 -0.791408000

27 -0.238034000 -0.664661000 1.102914000

8 -0.959616000 3.201541000 -1.189063000

8 1.568623000 -3.737398000 -0.046009000

6 -1.573013000 -0.961293000 2.746393000

6 0.698177000 -0.781766000 3.086347000

6 -0.973594000 -2.193788000 2.341023000

6 0.433873000 -2.073438000 2.551012000

8 -0.280624000 3.248616000 1.006625000

6 -0.540914000 -0.091743000 3.197736000

8 2.107609000 -2.737816000 -2.049891000

6 -0.332731000 4.620667000 0.587077000

6 2.410921000 -4.127899000 -2.215639000

6 -1.035896000 4.578802000 -0.788575000

6 2.281731000 -4.728297000 -0.796272000

1 -2.624132000 -0.715294000 2.686388000

6 -0.716342000 0.816561000 -0.043041000

6 0.775972000 0.765011000 -0.017421000

6 -1.274898000 -0.418661000 -0.111791000

6 1.343571000 -0.469102000 0.114157000

27 0.092488000 -1.798116000 -0.352779000

6 -1.144155000 -3.606453000 -0.264597000

6 0.882994000 -3.372568000 0.846457000

6 -0.109087000 -3.897185000 -1.166563000

6 1.149128000 -3.742741000 -0.489869000

6 -0.537804000 -3.211319000 0.979723000

5 -1.534041000 2.137504000 0.108485000

5 2.827785000 -0.879562000 0.212738000

8 -1.365226000 3.017831000 1.155211000

8 -2.500737000 2.547938000 -0.783199000

8 3.439655000 -1.274914000 1.392909000

8 3.680046000 -0.973462000 -0.870987000

6 -2.199445000 4.159145000 0.911537000

6 4.989082000 -1.300161000 -0.386271000

6 -3.130483000 3.717206000 -0.241006000

6 4.765168000 -1.728577000 1.082108000

1 -2.202066000 -3.594894000 -0.479545000

1 -2.624132000 -0.715294000 2.686388000

1 1.674926000 -0.376669000 3.311791000

1 -1.482403000 -3.065804000 1.956353000

1 1.167335000 -2.821949000 2.287562000

1 -0.672838000 0.932546000 3.518823000

1 0.691587000 5.005553000 0.515159000

1 3.416500000 -4.237649000 -2.633908000

1 -0.878484000 5.209333000 1.330142000

1 1.693746000 -4.569805000 -2.918611000

1 -2.090385000 4.873108000 -0.725379000

1 1.724999000 -5.670568000 -0.781013000

1 -0.543367000 5.203493000 -1.539308000

1 3.260092000 -4.897002000 -0.328882000

6 2.242283000 0.995224000 -0.368778000

6 3.068770000 0.876996000 -1.502333000

1 2.855306000 0.099428000 -2.229311000

1 4.775977000 1.635753000 -2.562133000

6 4.148618000 1.738090000 -1.680904000

6 4.427290000 2.728055000 -0.733822000

1 5.271112000 3.397509000 -0.875116000

6 3.615926000 2.847882000 0.395363000

1 3.831709000 3.606827000 1.142766000

6 2.528095000 1.992107000 0.577855000

1 1.897151000 2.093092000 1.453219000

6 -2.820471000 -0.210492000 -0.677675000

6 -3.356825000 0.657613000 -1.658250000

1 -2.758933000 1.497316000 -1.998615000

1 -5.027800000 1.116870000 -2.924970000

6 -4.630151000 0.440788000 -2.172972000

6 -5.398953000 -0.640861000 -1.729077000

1 -6.392669000 -0.806908000 -2.135258000

6 -4.878386000 -1.512024000 -0.769419000

1 -5.466218000 -2.359899000 -0.428743000

6 -3.600543000 -1.305714000 -0.255144000

1 -3.184121000 -1.992401000 0.473201000

1 -2.202066000 -3.594894000 -0.479545000

1 1.616693000 -3.131177000 1.602540000

1 -0.231302000 -4.148206000 -2.212733000

1 2.125685000 -3.874587000 -0.935430000

1 -1.063569000 -2.926243000 1.879692000

1 -1.565098000 5.009314000 0.632175000

1 -2.742958000 4.417266000 1.825611000

1 5.628667000 -0.412856000 -0.465585000

1 5.422099000 -2.094027000 -1.002819000

1 -4.131846000 3.446492000 0.115130000

1 -3.232493000 4.474553000 -1.024325000

1 4.811206000 -2.817348000 1.210036000

1 5.479592000 -1.271861000 1.773779000

6 -2.725215000 -0.656168000 -0.007986000

6 -3.455294000 -1.283414000 -1.036742000

6 -3.428852000 -0.251005000 1.143654000

1 -2.934184000 -1.595519000 -1.937739000

1 -2.880190000 0.223050000 1.952746000

6 -4.830171000 -1.479581000 -0.926730000

6 -4.804618000 -0.459720000 1.258206000

1 -5.373458000 -1.949370000 -1.742505000

1 -5.322620000 -0.142898000 2.159783000

6 -5.512491000 -1.073618000 0.224490000

1 -6.582735000 -1.236966000 0.313035000

6 1.580414000 2.002935000 -0.172685000

6 1.212591000 2.987082000 -1.109219000

6 2.734584000 2.219699000 0.601716000

1 0.329166000 2.836222000 -1.723400000

1 3.010586000 1.489385000 1.356415000

6 1.983202000 4.135924000 -1.278522000

6 3.498320000 3.374248000 0.438627000

1 1.689729000 4.876846000 -2.017198000

1 4.378455000 3.529031000 1.056846000

6 3.128866000 4.335621000 -0.504514000

1 3.724620000 5.235096000 -0.631362000

A2 (CH2OMe) TSA2-B3 (CH2OMe)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 -1.109206000 0.590969000 2.718606000

6 0.182397000 1.181436000 2.706603000

6 -0.923537000 -0.820082000 2.680031000

6 1.167403000 0.138908000 2.738762000

6 0.481242000 -1.098658000 2.729743000

1 -2.056096000 1.112249000 2.707016000

1 0.398194000 2.240353000 2.665436000

1 -1.711901000 -1.556473000 2.607484000

1 2.237497000 0.289703000 2.722753000

1 0.929208000 -2.082715000 2.721274000

5 2.706784000 0.853927000 -0.404524000

5 -2.689034000 -0.860159000 -0.441888000

8 3.606690000 1.319919000 0.532626000

8 -3.588072000 -1.373461000 0.470146000

6 1.215418000 1.115315000 -0.328343000

6 -0.014380000 -1.527339000 -0.360131000

6 0.035408000 1.537933000 -0.354667000

8 3.307380000 0.108726000 -1.398918000

6 -1.196462000 -1.110138000 -0.359372000

8 -3.291349000 -0.082582000 -1.409878000

27 -0.016686000 0.006789000 0.935151000

6 4.702449000 -0.009789000 -1.085601000

6 -4.690108000 0.005367000 -1.103311000

6 4.925861000 0.967539000 0.093965000

6 -4.908502000 -1.010843000 0.044961000

1 5.295578000 0.246157000 -1.968677000

1 -5.272894000 -0.232671000 -1.998304000

1 4.919453000 -1.049487000 -0.812448000

6 -1.080159000 -0.142074000 -0.284984000

6 0.355690000 1.147457000 0.071862000

6 -0.537975000 -1.251873000 -0.686161000

6 1.528154000 0.693467000 -0.217599000

5 -2.484755000 0.454827000 -0.071632000

5 2.948055000 0.869402000 -0.706153000

27 0.575282000 -0.742022000 0.764340000

8 -3.454171000 0.478756000 -1.043503000

8 4.060154000 0.329512000 -0.076956000

6 0.311531000 -2.518898000 1.915896000

6 1.186393000 -0.619647000 2.871553000

6 1.665115000 -2.394864000 1.470343000

6 2.198227000 -1.210355000 2.057706000

8 -2.934735000 0.888877000 1.162711000

6 0.023564000 -1.429378000 2.784707000

8 3.278310000 1.572955000 -1.848622000

6 -4.334626000 1.172116000 1.037275000

6 4.682459000 1.411081000 -2.077663000

6 -4.622002000 1.084140000 -0.482220000

6 5.225302000 0.800563000 -0.765125000

1 -0.384423000 -3.294931000 1.627207000

1 1.277182000 0.307770000 3.420325000

1 2.190069000 -3.071691000 0.811307000

1 3.182319000 -0.805825000 1.869237000

1 -0.934510000 -1.220955000 3.241077000

1 -4.548887000 2.162326000 1.452945000

1 5.130852000 2.381545000 -2.312935000

1 -4.901349000 0.428669000 1.610873000

1 -4.925120000 1.032944000 -0.800987000

1 5.477985000 0.514498000 0.923225000

1 -5.460301000 -0.585789000 0.889261000

1 5.452268000 1.878039000 -0.215349000

1 -5.433455000 -1.912187000 -0.292265000

6 -1.027225000 2.456468000 -0.797528000

1 -1.534677000 2.881767000 0.087378000

1 -1.785948000 1.886170000 -1.357031000

8 -0.475511000 3.490442000 -1.599137000

6 -1.470966000 4.349327000 -2.111048000

1 -0.965212000 5.104533000 -2.717496000

1 -2.030542000 4.857786000 -1.308192000

1 -2.193870000 3.810560000 -2.744476000

6 1.057550000 -2.439855000 -0.794106000

1 1.555322000 -2.870184000 0.093725000

1 1.821526000 -1.865621000 -1.342300000

8 0.517921000 -3.471096000 -1.607423000

6 1.520161000 -4.335269000 -2.096556000

1 1.024156000 -5.089328000 -2.712383000

1 2.059978000 -4.844715000 -1.280845000

1 2.259111000 -3.801045000 -2.715192000

1 4.831557000 0.744782000 -2.936622000

1 -5.498919000 0.470549000 -0.712547000

1 5.913479000 -0.033576000 -0.934494000

1 -4.765405000 2.073734000 -0.933639000

1 5.733387000 1.546782000 -0.141268000

6 -0.271762000 2.449205000 0.451716000

1 -0.686273000 2.384483000 1.469742000

1 0.511819000 3.222533000 0.444021000

6 -0.728067000 -2.437503000 -1.537119000

1 -0.401544000 -3.344933000 -0.999938000

1 -0.056330000 -2.341672000 -2.412171000

8 -1.302440000 2.793660000 -0.465003000

6 -1.954326000 3.993758000 -0.103103000

1 -1.254018000 4.842876000 -0.073607000

1 -2.439988000 3.911000000 0.881768000

1 -2.712866000 4.191583000 -0.864140000

8 -2.075843000 -2.565083000 -1.959958000

6 -2.255558000 -3.638891000 -2.857078000

1 -3.314132000 -3.661527000 -3.126296000

1 -1.984271000 -4.606773000 -2.403453000

1 -1.658856000 -3.512549000 -3.775027000

B3 (CH2OMe) A2 (Me)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 -0.067938000 1.018273000 -0.081830000

6 -1.116973000 -1.070098000 0.029905000

6 1.097397000 0.342622000 0.088909000

6 -1.349272000 0.258933000 0.003954000

6 -0.141807000 2.497773000 -0.356008000

6 -2.190762000 -2.105046000 0.101503000

6 1.153976000 2.341506000 0.521846000

6 -0.094285000 2.349917000 1.190165000

6 0.879107000 2.308218000 -0.879515000

6 -1.139554000 2.378205000 0.205271000

6 -0.534169000 2.383774000 -1.075124000

1 2.133939000 2.310737000 0.976369000

6 -2.190762000 -2.105046000 0.101503000

5 2.542585000 0.865408000 0.240371000

5 -2.747318000 0.961528000 0.052671000

8 3.097853000 1.221533000 1.456328000

8 -3.345847000 1.403956000 1.213947000

8 3.480475000 0.861535000 -0.780271000

8 -3.423056000 1.371083000 -1.080548000

6 4.489673000 1.489249000 1.260889000

6 -4.610548000 1.977880000 0.869171000

27 0.759170000 -1.456467000 -0.311860000

6 4.694961000 1.422759000 -0.272771000

6 -4.568227000 2.127892000 -0.671621000

8 1.146870000 3.069991000 -0.393532000

8 -3.472468000 -1.505179000 0.232959000

6 1.126801000 4.465691000 -0.597861000

6 -4.527014000 -2.440191000 0.260493000

6 1.107605000 -3.023835000 0.964174000

6 2.357041000 -2.348026000 0.761280000

6 0.741529000 -3.649872000 -0.278653000

6 2.696933000 -2.465549000 -0.605523000

6 1.700932000 -3.281037000 -1.238006000

1 -0.678141000 2.673525000 -1.305656000

1 -0.754565000 2.966559000 0.438171000

1 -2.167269000 -2.736399000 -0.806555000

1 -2.009082000 -2.786294000 0.953979000

1 4.737326000 2.471241000 1.677628000

1 5.080975000 0.733955000 1.794023000

1 -5.411252000 1.302717000 1.195627000

1 -4.734002000 2.934109000 1.388306000

1 4.843762000 2.416564000 -0.712758000

1 5.541924000 0.791179000 -0.562008000

1 -5.464584000 1.731896000 -1.160355000

1 -4.439370000 3.171193000 -0.986111000

1 0.592184000 4.989219000 0.210311000

1 0.651279000 4.730901000 -1.555190000

1 2.164444000 4.807219000 -0.613701000

1 -4.436485000 -3.132779000 1.112452000

1 -4.569820000 -3.036051000 -0.665312000

1 -5.460152000 -1.880630000 0.361836000

1 0.583047000 -3.112628000 1.904842000

1 2.880828000 -1.767443000 1.507780000

1 2.133939000 2.310737000 0.976369000

1 -0.247572000 2.320470000 2.260348000

1 1.624247000 2.232195000 -1.659300000

1 -2.199512000 2.362227000 0.417546000

1 -1.045312000 2.391357000 -2.027761000

5 -2.785262000 -0.738996000 0.493408000

5 2.749910000 -0.788241000 -0.490969000

8 -3.737827000 0.183488000 0.883072000

8 3.700698000 0.131702000 -0.889832000

6 -1.343071000 -0.685318000 0.949773000

6 0.197866000 -0.748455000 -1.534020000

6 -0.231172000 -0.719263000 1.528694000

8 -3.293285000 -1.697769000 -0.362855000

6 1.312352000 -0.744004000 -0.960227000

8 3.255256000 -1.730953000 0.385017000

27 0.016562000 0.566022000 -0.005155000

6 -4.653426000 -1.351778000 -0.659948000

6 4.609474000 -1.368714000 0.689837000

6 -5.001235000 -0.229103000 0.345818000

6 4.961909000 -0.269469000 -0.339564000

1 -5.286941000 -2.236786000 -0.547608000

1 5.250155000 -2.251901000 0.608155000

1 -4.714978000 -1.010997000 -1.700552000

1 4.656048000 -1.000729000 1.722083000

1 -5.496210000 0.625806000 -0.125076000

1 5.456761000 0.595263000 0.113320000

1 -5.635914000 -0.588356000 1.164779000

1 5.599086000 -0.648313000 -1.147881000

6 -0.761997000 -1.176335000 -2.567820000

1 -1.095040000 -0.320600000 -3.166203000

1 -0.301981000 -1.909163000 -3.241386000

1 -1.647025000 -1.626798000 -2.108441000

6 0.711086000 -1.162166000 2.572742000

1 1.071474000 -0.308240000 3.157902000

1 0.226225000 -1.868261000 3.257334000

1 1.582235000 -1.648147000 2.122570000

1 -0.140102000 -4.249747000 -0.453515000

1 3.535335000 -1.991492000 -1.095505000

1 1.667181000 -3.524733000 -2.292358000

TSA2-B3 (Me) B3 (Me)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 -1.357899000 -0.349730000 0.510326000

6 0.061289000 -1.011100000 -0.666203000

6 -0.816213000 0.293329000 1.507985000

6 1.233779000 -0.742951000 -0.196630000

5 -2.792009000 -0.747047000 0.147531000

5 2.690313000 -1.107998000 -0.029217000

27 0.164055000 0.909025000 0.015433000

8 -3.655574000 -1.303058000 1.069616000

8 3.736634000 -0.198394000 -0.091133000

6 -0.280181000 2.992790000 0.250284000

6 0.680926000 2.217391000 -1.688926000

6 1.096691000 2.720706000 0.528391000

6 1.683873000 2.230557000 -0.673664000

8 -3.376348000 -0.550694000 -1.086492000

6 -0.528187000 2.690387000 -1.117726000

8 3.129768000 -2.396301000 0.221027000

6 -4.703964000 -1.092132000 -1.037709000

6 4.541679000 -2.347104000 0.450613000

6 -4.949950000 -1.397933000 0.459833000

6 4.963694000 -0.931407000 -0.006026000

1 -1.012270000 3.355560000 0.959255000

1 0.810949000 1.861749000 -2.701732000

1 1.600640000 2.860772000 1.474193000

1 2.700644000 1.880084000 -0.777699000

6 1.611739000 0.023170000 -0.020844000

6 0.508161000 0.949579000 0.374116000

6 1.074427000 -1.179572000 -0.383710000

6 -0.763396000 0.660992000 -0.083829000

27 -0.737239000 -1.150492000 0.198879000

6 -1.087083000 -3.284726000 0.442388000

6 -2.644213000 -1.859439000 -0.523198000

6 -1.799924000 -2.641247000 1.471848000

6 -2.760044000 -1.754474000 0.878799000

6 -1.565407000 -2.758051000 -0.806830000

5 3.105728000 0.423896000 -0.059708000

5 -1.989711000 1.581953000 -0.218394000

8 3.577549000 1.696413000 0.217832000

8 4.135996000 -0.445669000 -0.379582000

8 -3.210312000 1.167647000 -0.727412000

8 -1.997575000 2.932351000 0.096353000

6 5.008761000 1.669457000 0.182937000

6 -3.322821000 3.437316000 -0.100812000

6 5.355845000 0.301171000 -0.444793000

6 -4.053595000 2.315738000 -0.872782000

1 -0.285612000 -3.998188000 0.568195000

1 -3.187834000 -1.269102000 -1.245077000

1 -1.625131000 -2.762634000 2.533314000

1 -3.435727000 -1.100406000 1.411569000

1 2.700644000 1.880084000 -0.777699000

1 -1.486731000 2.752610000 -1.615160000

1 -4.743400000 -1.995872000 -1.657958000

1 5.035379000 -3.141988000 -0.117735000

1 -5.410669000 -0.362899000 -1.445442000

1 4.738720000 -2.512994000 1.517418000

1 -5.620196000 -0.666754000 0.927869000

1 5.638156000 -0.438131000 0.701175000

1 -5.359874000 -2.398710000 0.627774000

1 5.445563000 -0.942031000 -0.992074000

6 -0.575596000 -1.851191000 -1.724855000

1 -1.177953000 -1.247281000 -2.408264000

1 0.204807000 -2.368000000 -2.291091000

1 -1.238439000 -2.606246000 -1.287465000

6 -0.993176000 0.612606000 2.939238000

1 -0.954126000 1.693509000 3.113058000

1 -1.937732000 0.217317000 3.332144000

1 -0.170888000 0.173141000 3.519729000

1 -3.435727000 -1.100406000 1.411569000

1 -1.228042000 -3.049701000 -1.791394000

1 5.394791000 1.767252000 1.205340000

1 5.376877000 2.515107000 -0.406444000

1 -3.277733000 4.379047000 -0.656835000

1 -3.781531000 3.635332000 0.876133000

1 5.665385000 0.393369000 -1.493364000

1 6.140972000 -0.231921000 0.100657000

1 -5.046874000 2.096337000 -0.468212000

1 -4.159645000 2.548909000 -1.939513000

6 1.811479000 -2.354418000 -0.948177000

1 2.830908000 -2.101039000 -1.250614000

1 1.872817000 -3.164002000 -0.208917000

1 1.274844000 -2.767478000 -1.810964000

6 0.800672000 2.143664000 1.253834000

1 -0.097856000 2.717138000 1.476214000

1 1.268185000 1.815789000 2.189813000

1 1.533706000 2.789332000 0.759657000

C3 (ethene, Ph) TSC3-D3a (ethene, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 0.660485000 0.890157000 0.094329000

6 -0.809923000 0.788954000 0.024241000

6 1.299372000 -0.309448000 0.167635000

6 -1.323660000 -0.464406000 0.014043000

27 0.053822000 -1.847277000 0.214227000

6 1.380441000 -3.370340000 -0.679446000

6 -0.571316000 -2.620907000 -1.669410000

6 0.296471000 -4.069260000 -0.104522000

6 -0.913889000 -3.603745000 -0.696243000

5 1.045000000 1.895000000 0.140000000

5 -3.354000000 -0.979000000 0.415000000

6 0.194000000 0.584000000 0.104000000

6 -1.267000000 0.579000000 0.197000000

6 0.758000000 -0.664000000 0.070000000

6 -1.854000000 -0.627000000 0.493000000

6 -3.159000000 2.139000000 0.774000000

6 -1.705000000 2.709000000 -1.063000000

6 5.029000000 -1.222000000 0.275000000

6 -0.913889000 -3.603745000 -0.696243000

6 0.844104000 -2.455998000 -1.643746000

5 1.413132000 2.258514000 0.018971000

5 -2.808194000 -0.885593000 -0.025052000

8 1.366544000 3.095072000 -1.075542000

8 2.179440000 2.766945000 1.045771000

8 -3.446950000 -1.387771000 -1.149358000

8 -3.642949000 -0.870828000 1.077666000

6 2.046109000 4.310646000 -0.731685000

6 -4.960252000 -1.249610000 0.659259000

6 2.792707000 3.977945000 0.580708000

6 -4.776110000 -1.780780000 -0.782838000

1 2.423205000 -3.467954000 -0.415418000

1 -1.269936000 -2.077275000 -2.286826000

1 0.368020000 -4.794145000 0.697005000

1 -1.913841000 -3.938717000 -0.459445000

1 1.415776000 -1.780360000 -2.262446000

1 1.302222000 5.105071000 -0.596675000

1 2.718838000 4.597946000 -1.545646000

1 -5.611436000 -0.368485000 0.696418000

1 -5.360413000 -2.004383000 1.343757000

1 3.861223000 3.793554000 0.415953000

1 2.687413000 4.756999000 1.342039000

1 -4.856279000 -2.873644000 -0.838273000

1 -5.492469000 -1.348988000 -1.488649000

6 2.766138000 -0.442740000 0.034672000

6 3.563683000 -1.211827000 0.906188000

6 3.425846000 0.210048000 -1.030951000

1 3.098726000 -1.731911000 1.734848000

1 2.836233000 0.786177000 -1.737809000

6 4.944572000 -1.300044000 0.740690000

6 4.808226000 0.118675000 -1.198662000

1 5.530801000 -1.889323000 1.441136000

1 5.281588000 0.632541000 -2.031398000

6 5.577847000 -0.635930000 -0.313185000

1 6.653487000 -0.711900000 -0.443754000

6 -1.667366000 2.008937000 -0.014310000

6 -1.457684000 3.066394000 0.889479000

6 -2.719159000 2.129891000 -0.938558000

1 -0.657140000 2.992721000 1.620967000

1 -2.877476000 1.337385000 -1.663960000

6 5.029000000 -1.222000000 0.275000000

6 4.328000000 -0.664000000 1.344000000

6 4.333000000 -1.595000000 -0.878000000

6 2.945000000 -0.486000000 1.262000000

6 2.952000000 -1.426000000 -0.955000000

6 2.224000000 -0.868000000 0.113000000

6 -3.548000000 4.168000000 -0.485000000

6 -3.899000000 3.298000000 0.549000000

6 1.812000000 3.924000000 0.824000000

6 -0.075000000 -2.440000000 2.093000000

6 -5.495000000 -1.081000000 -0.364000000

6 -1.066000000 -1.437000000 2.225000000

6 2.627000000 3.437000000 -0.396000000

6 -5.371000000 -1.928000000 0.923000000

6 -2.446000000 3.867000000 -1.290000000

6 -2.051000000 1.817000000 -0.031000000

1 6.105000000 -1.361000000 0.335000000

1 -6.105000000 -1.655000000 1.687000000

1 -0.345000000 -3.473000000 2.291000000

1 2.441000000 4.200000000 1.677000000

1 1.166000000 4.775000000 0.579000000

1 0.967000000 -2.192000000 2.268000000

1 2.432000000 -1.704000000 -1.866000000

1 -5.939000000 -1.632000000 -1.198000000

1 -6.079000000 -0.167000000 -0.202000000

1 -0.733000000 -0.450000000 2.521000000

1 -2.055000000 -1.723000000 2.569000000

1 2.666000000 4.171000000 -1.206000000

1 3.654000000 3.160000000 -0.126000000

1 -5.464000000 -3.003000000 0.724000000

1 -0.860000000 2.477000000 -1.706000000

1 -3.418000000 1.484000000 1.602000000

1 -2.167000000 4.535000000 -2.101000000

1 -4.745000000 3.530000000 1.191000000

1 -4.123000000 5.072000000 -0.660000000

1 2.409000000 -0.041000000 2.096000000

1 4.869000000 -2.015000000 -1.724000000

1 4.855000000 -0.363000000 2.245000000

8 0.990000000 2.802000000 1.176000000

8 -4.147000000 -0.719000000 -0.687000000

8 -4.050000000 -1.653000000 1.407000000

6 -2.276894000 4.195015000 0.877151000

6 -3.540202000 3.258160000 -0.949531000

1 -2.101928000 4.994505000 1.592478000

1 -4.342986000 3.331734000 -1.678683000

6 -3.323700000 4.296455000 -0.042156000

1 -3.960008000 5.176961000 -0.053575000

6 -0.828461999 -1.600545481 2.268283892

1 -1.270907411 -0.637499011 2.482148715

1 -1.506971993 -2.447634211 2.270333123

6 0.487602592 -1.993196892 2.358141973

1 1.146195433 -1.180202000 2.633953001

1 0.921782770 -2.981229506 2.473125128

8 1.935000000 2.263000000 -0.845000000

27 -0.536000000 -2.097000000 0.160000000

6 0.412000000 -3.643000000 -1.008000000

6 -1.626000000 -2.749000000 -1.624000000

6 -0.229000000 -2.683000000 -1.862000000

6 -1.859000000 -3.749000000 -0.629000000

6 -0.607000000 -4.309000000 -0.276000000

1 0.256000000 -2.025000000 -2.569000000

1 -2.818000000 -4.022000000 -0.212000000

1 -0.444000000 -5.072000000 0.472000000

1 1.472000000 -3.836000000 -0.946000000

1 -2.378000000 -2.121000000 -2.081000000

D3a (ethene, Ph) TSC3-D3d (ethene, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

5 -0.968000000 1.855000000 -0.834000000

5 3.363000000 -0.898000000 -1.421000000

6 -0.287000000 0.479000000 -0.620000000

6 1.207000000 0.329000000 -0.617000000

6 -0.854000000 -0.723000000 -0.346000000

6 1.833000000 -0.581000000 -1.464000000

6 3.326000000 3.084000000 1.927000000

6 0.444000000 -2.250000000 2.087000000

6 0.939000000 -3.944000000 0.591000000

6 1.820000000 -2.194000000 1.798000000

6 2.132000000 -3.240000000 0.867000000

6 -0.127000000 -3.303000000 1.290000000

6 0.370000000 -2.452000000 -1.958000000

6 1.032000000 -1.243000000 -2.604000000

5 0.731000000 2.164000000 -0.066000000

5 -3.303000000 -1.231000000 -0.067000000

6 -1.410000000 0.589000000 -0.011000000

6 0.040000000 0.763000000 0.058000000

6 -1.854000000 -0.703000000 -0.011000000

6 0.738000000 -0.393000000 0.369000000

6 2.994000000 -1.407000000 1.008000000

6 2.895000000 0.238000000 -0.739000000

6 -4.205000000 3.886000000 -0.040000000

6 -4.252000000 2.924000000 0.970000000

6 -3.239000000 3.779000000 -1.043000000

6 -3.338000000 1.869000000 0.980000000

6 -2.325000000 2.724000000 -1.036000000

6 -2.358000000 1.751000000 -0.021000000

6 1.032000000 -1.243000000 -2.604000000

6 5.405000000 -1.520000000 -2.221000000

6 -1.170000000 4.069000000 -1.319000000

6 -2.557000000 3.476000000 -0.971000000

6 -2.292000000 -1.033000000 -0.308000000

6 -3.051000000 -0.992000000 -1.493000000

6 -2.949000000 -1.393000000 0.882000000

6 -4.409000000 -1.307000000 -1.488000000

6 -4.311000000 -1.691000000 0.889000000

6 -5.047000000 -1.657000000 -0.297000000

6 1.966000000 1.250000000 0.280000000

6 3.082000000 1.956000000 -0.197000000

6 1.524000000 1.505000000 1.589000000

6 5.516000000 -1.143000000 -0.726000000

6 3.756000000 2.864000000 0.619000000

6 2.206000000 2.402000000 2.410000000

1 -0.099000000 -1.584000000 2.744000000

1 0.828000000 -4.772000000 -0.095000000

1 2.523000000 -1.459000000 2.167000000

1 3.110000000 -3.442000000 0.456000000

1 -1.166000000 -3.598000000 1.270000000

1 -0.677000000 -2.611000000 -2.220000000

1 0.290000000 -0.537000000 -2.989000000

1 1.709000000 -1.505000000 -3.425000000

1 0.940000000 -3.373000000 -2.107000000

1 5.551000000 -2.593000000 -2.394000000

1 6.106000000 -0.969000000 -2.856000000

1 5.995000000 -1.919000000 -0.122000000

1 6.057000000 -0.201000000 -0.575000000

1 -3.066000000 4.024000000 -0.172000000

1 -4.971000000 -1.273000000 -2.418000000

1 -4.798000000 -1.951000000 1.824000000

1 -3.223000000 3.437000000 -1.841000000

1 -6.106000000 -1.900000000 -0.292000000

1 -0.815000000 4.772000000 -0.556000000

1 3.398000000 1.816000000 -1.227000000

1 0.647000000 0.985000000 1.960000000

1 -2.564000000 -0.707000000 -2.421000000

1 -2.388000000 -1.418000000 1.811000000

1 4.611000000 3.408000000 0.227000000

1 1.859000000 2.574000000 3.425000000

6 -2.358000000 1.751000000 -0.021000000

6 5.032000000 -0.709000000 -0.105000000

6 4.375000000 -1.496000000 0.843000000

6 1.377000000 4.185000000 -0.892000000

6 -0.731000000 -2.360000000 1.972000000

6 -5.301000000 -1.963000000 -0.897000000

6 0.028000000 -1.152000000 2.049000000

6 1.939000000 3.995000000 0.536000000

6 -5.267000000 -2.167000000 0.637000000

6 4.277000000 0.153000000 -0.900000000

6 2.211000000 -0.515000000 0.243000000

1 -4.914000000 4.709000000 -0.048000000

1 3.028000000 3.862000000 0.540000000

1 -6.019000000 -1.191000000 -1.198000000

1 -1.795000000 -2.315000000 2.185000000

1 -0.245000000 -3.302000000 2.215000000

1 2.147000000 4.441000000 -1.625000000

1 -1.584000000 2.648000000 -1.824000000

1 0.588000000 4.945000000 -0.930000000

1 -5.535000000 -2.882000000 -1.444000000

1 -0.543000000 -0.263000000 2.284000000

1 1.007000000 -1.186000000 2.512000000

1 1.684000000 4.818000000 1.209000000

1 -5.252000000 -3.228000000 0.916000000

1 -6.108000000 -1.689000000 1.147000000

1 2.329000000 0.878000000 -1.408000000

1 2.525000000 -2.058000000 1.736000000

1 4.761000000 0.752000000 -1.667000000

1 4.941000000 -2.189000000 1.460000000

1 6.108000000 -0.782000000 -0.234000000

1 -3.379000000 1.125000000 1.769000000

1 -3.201000000 4.516000000 -1.841000000

1 -4.998000000 2.997000000 1.758000000

8 0.805000000 2.910000000 -1.226000000

8 -3.978000000 -1.526000000 -1.238000000

8 -4.040000000 -1.555000000 1.059000000

8 1.326000000 2.785000000 1.006000000

27 -0.433000000 -1.994000000 0.033000000

6 -1.300000000 -3.666000000 -0.994000000

6 0.450000000 -2.465000000 -1.894000000

6 -0.959000000 -2.629000000 -1.924000000

1 -1.155000000 4.576000000 -2.289000000

1 3.852000000 3.789000000 2.564000000

8 4.060000000 -1.170000000 -2.579000000

8 4.159000000 -0.970000000 -0.297000000

8 -0.291000000 2.937000000 -1.357000000

8 -2.282000000 2.139000000 -0.533000000

27 0.638000000 -1.896000000 -0.087000000

6 0.991000000 -3.425000000 -0.980000000

6 -0.083000000 -4.168000000 -0.445000000

1 -1.663000000 -2.059000000 -2.512000000

1 2.035000000 -3.532000000 -0.722000000

1 -0.005000000 -4.945000000 0.304000000

1 -2.295000000 -4.034000000 -0.791000000

1 1.017000000 -1.734000000 -2.453000000

D3d (ethene, Ph) C3 (ethenol, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 0.997175000 0.790282000 -0.258624000

6 -0.510959000 0.692203000 -0.117455000

6 1.517216000 -0.440511000 -0.162644000

6 -1.241767000 0.061668000 -1.124088000

27 -0.108193000 -1.466555000 0.106104000

6 0.672793000 -2.472310000 1.859868000

6 -1.155640000 -3.286448000 0.697195000

6 -0.472568000 -1.757470000 2.283865000

6 -1.600932000 -2.261808000 1.557470000

6 0.268182000 -3.392945000 0.842497000

6 0.000315000 -1.863802000 -1.828936000

6 -0.531685000 -0.534167000 -2.350276000

1 1.689522000 -2.297250000 2.182902000

1 -1.766366000 -3.851331000 0.006871000

1 -0.487320000 -0.966769000 3.020213000

1 -2.608731000 -1.874503000 1.618260000

1 0.911657000 -4.086513000 0.318941000

1 1.015094000 -2.104144000 -2.147597000

1 0.283930000 0.125806000 -2.657769000

1 -1.230992000 -0.628006000 -3.187610000

1 -0.673881000 -2.698983000 -2.038443000

6 -0.696424000 1.016966000 -0.037090000

6 0.370445260 -2.091455318 1.984835804

6 -1.331611000 -0.181378000 -0.037464000

6 0.781239000 0.966776000 -0.073610000

6 -0.801795407 -1.445766593 2.285265708

5 -2.845371000 -0.452850000 -0.097153000

6 1.284524000 -0.294465000 -0.113926000

5 1.697984000 2.222780000 0.057373000

6 0.246065000 -2.185551000 -2.121194000

8 -3.577218000 -0.988492000 0.959776000

8 2.632023000 2.598777000 -0.884598000

8 -3.630999000 -0.284849000 -1.223761000

6 -1.133214000 -2.432421000 -1.852364000

8 1.668997000 3.070260000 1.144327000

6 1.018656000 -3.139113000 -1.369661000

6 -1.213662000 -3.454073000 -0.873943000

6 0.123590000 -3.897661000 -0.600199000

27 -0.098874000 -1.697558000 -0.104291000

6 -4.991821000 -0.570498000 -0.877726000

6 2.558695000 4.162362000 0.878901000

6 -4.907524000 -1.266776000 0.499562000

1 -0.673881000 -2.698983000 -2.038443000

5 2.907276000 -1.082918000 -0.250601000

8 3.454402000 -1.570785000 -1.420486000

8 3.716695000 -1.320814000 0.848674000

6 4.931503000 -1.931604000 0.390801000

1 5.477690000 -1.869844000 -1.755703000

6 4.680197000 -2.243375000 -1.105581000

1 4.557520000 -3.316745000 -1.293129000

1 5.134969000 -2.829240000 0.983479000

1 5.760308000 -1.228912000 0.535842000

5 -1.105503000 1.268659000 1.215494000

8 -0.345591000 2.078052000 2.027113000

8 -2.364376000 1.036283000 1.725796000

6 -2.452623000 1.668744000 3.010790000

1 -1.341852000 3.582253000 3.035290000

6 -1.155216000 2.506099000 3.128559000

1 -0.617537000 2.330408000 4.065356000

1 -2.522686000 0.894885000 3.784425000

1 -3.360374000 2.278636000 3.052763000

6 1.676987000 2.086983000 -0.461735000

6 3.020029000 2.272707000 -0.086154000

6 0.997618000 3.167848000 -1.048878000

1 3.547969000 1.462071000 0.407522000

1 -0.040085000 3.044473000 -1.346777000

6 3.662091000 3.487767000 -0.309189000

6 1.640242000 4.385754000 -1.270325000

1 4.698766000 3.611630000 -0.007044000

1 1.096685000 5.205478000 -1.732790000

6 2.976675000 4.551476000 -0.903972000

1 3.478336000 5.499932000 -1.073960000

6 -2.734924000 0.054950000 -1.178926000

6 -3.447431000 1.258836000 -1.062562000

6 -3.455888000 -1.113213000 -1.481754000

1 -2.907929000 2.179287000 -0.863600000

1 -2.925034000 -2.052854000 -1.593961000

6 -4.833092000 1.292330000 -1.217521000

6 -4.842014000 -1.083917000 -1.623161000

1 -5.360807000 2.237758000 -1.127571000

1 -5.379138000 -2.002432000 -1.843087000

6 -5.537797000 0.120079000 -1.491198000

1 -6.617330000 0.144350000 -1.609304000

6 -4.907524000 -1.266776000 0.499562000

6 3.372195000 3.707700000 -0.354819000

1 0.747743267 -3.096314565 2.159401799

1 1.110080446 -1.303293495 2.013302239

1 -1.319285222 -0.493530348 2.234428109

1 0.629840000 -1.456392000 -2.819467000

1 -1.962498000 -1.876916000 -2.266238000

1 2.096287000 -3.206928000 -1.351803000

1 -2.115367000 -3.854720000 -0.432773000

1 0.395608000 -4.669240000 0.108114000

1 -5.443044000 -1.203319000 -1.648341000

1 3.183500000 4.348693000 1.757991000

1 -5.552125000 0.370960000 -0.830872000

1 1.965089000 5.062313000 0.676543000

1 -5.633200000 -0.877172000 1.219971000

1 3.461667000 4.486323000 -1.118800000

1 -5.042517000 -2.353239000 0.426550000

1 4.379406000 3.366707000 -0.086223000

8 -1.624850209 -2.434931940 2.687775667

1 -1.116845853 -3.253984780 2.788106011

6 -1.423340000 2.317977000 -0.033610000

6 -2.515638000 2.542855000 0.821603000

6 -1.049409000 3.352535000 -0.910654000

1 -2.800512000 1.768623000 1.528315000

1 -0.216250000 3.198594000 -1.591394000

6 -3.217726000 3.748406000 0.791493000

6 -1.749980000 4.557650000 -0.940843000

1 -4.055031000 3.900462000 1.467781000

1 -1.449378000 5.337301000 -1.636011000

6 -2.838761000 4.762129000 -0.089801000

1 -3.382259000 5.702602000 -0.111086000

6 2.734271000 -0.594570000 -0.047924000

6 3.479695000 -0.912263000 -1.200802000

6 3.424778000 -0.550270000 1.179590000

1 2.981789000 -0.917478000 -2.165574000

1 2.884208000 -0.271951000 2.079538000

6 4.844123000 -1.186190000 -1.127773000

6 4.791347000 -0.829690000 1.254127000

1 5.394822000 -1.415603000 -2.036356000

1 5.297023000 -0.783234000 2.215310000

6 5.507403000 -1.155493000 0.102250000

1 6.570418000 -1.372043000 0.158218000

C’3 (ethenol, Ph) TSC3-D3a (ethenol, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 -0.861211000 0.861091000 -0.006626000

6 0.605696000 -1.586619000 2.228601000

6 -1.391865000 -0.385244000 0.027377000

6 0.611218000 0.936847000 -0.085498000

6 -0.575479000 -2.254786000 2.026407000

5 -2.880527000 -0.783021000 0.000028000

6 1.233757000 -0.271934000 -0.094986000

5 1.405754000 2.282913000 -0.073797000

6 0.368175000 -2.301581000 -2.018571000

8 -3.555624000 -1.332621000 1.083021000

8 2.139552000 2.758614000 -1.139122000

8 -3.686087000 -0.712977000 -1.123200000

6 -1.007410000 -2.595694000 -1.783615000

8 1.444439000 3.124702000 1.017324000

6 1.156437000 -3.217923000 -1.237402000

6 -1.074269000 -3.610267000 -0.798172000

6 0.269556000 -4.003829000 -0.485186000

27 -0.043444000 -1.797520000 -0.014805000

6 -5.018133000 -1.087957000 -0.751204000

6 2.155540000 4.310483000 0.636753000

6 -4.870466000 -1.713008000 0.655739000

6 2.819961000 3.947336000 -0.711051000

1 0.640452000 -0.513485000 2.360787000

1 -1.517100000 -1.739193000 2.147403000

1 -0.600686000 -3.338186000 2.110382000

1 0.738815000 -1.573500000 -2.724554000

1 -1.846922000 -2.077266000 -2.223631000

5 -3.277000000 -1.030000000 -0.159000000

5 1.228000000 1.721000000 0.013000000

6 -1.146000000 0.526000000 -0.142000000

6 0.792000000 -0.833000000 -0.060000000

6 -1.796000000 -0.679000000 0.042000000

6 0.309000000 0.459000000 -0.125000000

6 -2.971000000 2.091000000 0.576000000

6 -5.283000000 -2.126000000 0.139000000

6 2.579000000 3.271000000 1.000000000

6 -0.768000000 -2.440000000 1.897000000

6 -1.531000000 2.765000000 -1.244000000

6 -1.884000000 1.811000000 -0.272000000

6 -5.362000000 -1.191000000 -1.088000000

6 -1.304000000 -1.146000000 2.135000000

6 2.411000000 3.604000000 -0.502000000

6 -2.254000000 3.952000000 -1.370000000

6 -3.685000000 3.283000000 0.454000000

6 -3.332000000 4.216000000 -0.523000000

6 4.451000000 -0.795000000 -1.087000000

6 2.242000000 -1.124000000 -0.090000000

6 3.083000000 -0.519000000 -1.048000000

6 2.834000000 -2.030000000 0.813000000

6 4.202000000 -2.292000000 0.785000000

6 5.019000000 -1.678000000 -0.168000000

1 -5.704000000 -1.705000000 -1.991000000

1 -0.615000000 -0.317000000 2.251000000

1 -6.017000000 -0.330000000 -0.910000000

1 -1.846922000 -2.077266000 -2.223631000

1 2.234966000 -3.250154000 -1.193338000

1 -1.975063000 -4.031780000 -0.373474000

1 0.550775000 -4.762255000 0.235204000

1 -5.423119000 -1.788277000 -1.488533000

1 2.880658000 4.569073000 1.414658000

1 -5.649800000 -0.191746000 -0.741007000

1 1.440105000 5.136004000 0.538564000

1 -5.610646000 -1.336397000 1.368503000

1 2.703638000 4.728169000 -1.469061000

1 -4.939315000 -2.808026000 0.634570000

1 3.887970000 3.724229000 -0.601161000

8 1.798401000 -2.167119000 2.485258000

1 1.720569000 -3.125388000 2.371218000

6 -1.700361000 2.093484000 -0.011615000

6 -2.776867000 2.245364000 0.879144000

6 -1.452524000 3.130751000 -0.929450000

1 -2.966702000 1.468706000 1.614405000

1 -0.634065000 3.032566000 -1.637355000

6 -3.585076000 3.382410000 0.844660000

6 -2.259098000 4.267812000 -0.962985000

1 -4.408071000 3.479019000 1.548153000

1 -2.054977000 5.050290000 -1.689311000

6 -3.330566000 4.399627000 -0.076466000

1 -3.956815000 5.287059000 -0.101343000

6 2.714580000 -0.380875000 -0.098275000

6 3.435304000 -0.831755000 -1.221818000

6 3.462237000 0.030207000 1.023576000

1 2.897751000 -1.111301000 -2.121265000

1 2.939364000 0.399878000 1.899713000

6 4.828338000 -0.879905000 -1.220749000

6 4.856950000 -0.021366000 1.028286000

1 5.353783000 -1.217924000 -2.110204000

1 5.401821000 0.301772000 1.911546000

6 5.548842000 -0.482541000 -0.091653000

1 6.634423000 -0.523859000 -0.089843000

1 -6.017000000 -0.330000000 -0.910000000

1 3.602000000 2.968000000 1.249000000

1 -0.697000000 2.568000000 -1.908000000

1 -3.229000000 1.380000000 1.355000000

1 2.652000000 0.166000000 -1.771000000

1 2.293000000 4.101000000 1.654000000

1 -1.975000000 4.670000000 -2.136000000

1 -4.513000000 3.486000000 1.127000000

1 0.243000000 -2.588000000 2.267000000

1 -3.144000000 -1.557000000 2.421000000

1 -1.441000000 -3.277000000 2.081000000

1 -5.295000000 -3.187000000 -0.143000000

1 -6.084000000 -1.950000000 0.864000000

1 2.211000000 -2.527000000 1.550000000

1 -3.889000000 5.144000000 -0.620000000

1 3.367000000 3.683000000 -1.029000000

1 5.072000000 -0.321000000 -1.842000000

1 4.631000000 -2.983000000 1.506000000

1 1.847000000 4.530000000 -0.664000000

1 6.084000000 -1.893000000 -0.197000000

8 -4.015000000 -1.817000000 0.738000000

8 1.699000000 2.161000000 1.228000000

8 -2.490000000 -0.890000000 2.709000000

8 -4.021000000 -0.724000000 -1.280000000

8 1.661000000 2.504000000 -1.038000000

27 -0.558000000 -2.196000000 -0.100000000

6 0.035000000 -2.865000000 -2.053000000

6 -1.754000000 -3.860000000 -0.999000000

6 -0.555000000 -4.415000000 -0.464000000

6 0.549000000 -3.811000000 -1.106000000

6 -1.385000000 -2.915000000 -1.998000000

1 -0.499000000 -5.144000000 0.334000000

1 -2.063000000 -2.301000000 -2.575000000

1 -2.760000000 -4.117000000 -0.697000000

1 1.593000000 -4.006000000 -0.906000000

1 0.624000000 -2.240000000 -2.709000000

D3a (ethenol, Ph) TSC3-D3b (ethenol, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 -0.946259000 0.796037000 0.320648000

6 0.555204000 0.778720000 0.324841000

6 -1.399232000 -0.437219000 -0.021823000

6 1.235418000 -0.177436000 1.087865000

27 0.197947000 -1.427005000 -0.389843000

6 -0.053380000 -1.573458000 -2.576657000

6 0.695109000 -3.347133000 -1.295890000

6 1.323861000 -1.394355000 -2.344755000

6 1.791337000 -2.487214000 -1.542707000

6 -0.465594000 -2.764191000 -1.883220000

6 0.050545000 -2.228455000 1.410906000

6 0.453413000 -0.980015000 2.164167000

1 -0.696348000 -0.909048000 -3.136834000

1 0.711697000 -4.250016000 -0.701682000

1 1.920232000 -0.551432000 -2.666398000

1 2.807835000 -2.637851000 -1.208318000

1 -1.465876000 -3.171960000 -1.855354000

1 -0.937505000 -2.633832000 1.639040000

1 -0.431111000 -0.404543000 2.440869000

1 0.818449000 -3.005072000 1.475884000

5 2.753167000 -0.520060000 0.939480000

8 3.356806000 -1.463157000 1.760129000

6 4.701705000 -1.676006000 1.307913000

1 4.777914000 -2.681733000 0.878372000

1 5.385551000 -1.609915000 2.159107000

6 4.932782000 -0.564382000 0.257437000

1 5.352693000 -0.944550000 -0.678663000

1 5.587407000 0.231417000 0.631198000

8 3.631448000 -0.017271000 0.007836000

5 0.541000000 2.198000000 0.146000000

5 -3.282000000 -1.439000000 0.053000000

6 -1.506000000 0.501000000 0.127000000

6 -0.068000000 0.757000000 0.187000000

6 -1.873000000 -0.815000000 0.092000000

6 0.698000000 -0.375000000 0.426000000

6 2.175000000 -0.424000000 0.315000000

6 -3.528000000 3.630000000 -0.710000000

6 2.968000000 -1.372000000 0.997000000

6 2.849000000 0.457000000 -0.561000000

6 -4.501000000 3.611000000 0.292000000

6 -4.487000000 2.587000000 1.240000000

6 -3.507000000 1.594000000 1.187000000

6 -2.549000000 2.637000000 -0.765000000

6 -2.521000000 1.600000000 0.185000000

6 5.003000000 -0.483000000 0.022000000

6 1.080000000 4.294000000 -0.563000000

6 -0.521000000 -2.559000000 1.960000000

6 -5.298000000 -2.183000000 -0.716000000

6 0.041000000 -1.257000000 2.059000000

6 1.662000000 4.049000000 0.847000000

6 -5.107000000 -2.628000000 0.753000000

6 4.355000000 -1.393000000 0.860000000

6 4.236000000 0.436000000 -0.695000000

1 -5.235000000 2.563000000 2.028000000

1 -5.261000000 4.387000000 0.333000000

1 -0.085000000 -4.433000000 2.074000000

1 -1.581000000 -2.703000000 2.163000000

1 1.830000000 4.633000000 -1.284000000

5 -1.764886000 2.080102000 0.615471000

8 -1.213996000 3.187235000 1.224193000

6 -2.211791000 4.216172000 1.256031000

6 -3.522020000 3.502757000 0.842366000

8 -3.097843000 2.240090000 0.312102000

1 -1.929141000 5.008410000 0.552313000

1 -2.259802000 4.647238000 2.260855000

1 -4.081806000 4.049651000 0.077253000

1 -4.186990000 3.325963000 1.696437000

6 -2.795986000 -0.895575000 -0.077977000

6 -3.515092000 -1.093980000 1.115856000

6 -3.444356000 -1.174732000 -1.294531000

1 -3.034716000 -0.879232000 2.065615000

1 -2.914128000 -1.017972000 -2.228462000

6 -4.828925000 -1.560936000 1.091457000

6 -4.762912000 -1.625585000 -1.317097000

1 -5.361549000 -1.710709000 2.026787000

1 -5.246947000 -1.820534000 -2.270409000

6 -5.460397000 -1.828459000 -0.124055000

1 -6.484809000 -2.189128000 -0.142581000

6 1.227725000 1.850921000 -0.462437000

6 2.256008000 2.617126000 0.107670000

6 0.765218000 2.198901000 -1.743019000

1 2.593190000 2.387466000 1.112803000

1 -0.045209000 1.627366000 -2.184292000

6 2.820199000 3.684323000 -0.588604000

6 1.341836000 3.253877000 -2.448156000

1 3.607325000 4.272908000 -0.125724000

1 0.981955000 3.497940000 -3.443835000

6 2.371744000 4.001326000 -1.872095000

1 2.814475000 4.830989000 -2.416102000

8 1.168356000 -1.151384000 3.378040000

1 1.976116000 -1.643193000 3.169909000

1 -6.084000000 -1.425000000 -0.820000000

1 0.252000000 5.012000000 -0.553000000

1 -5.532000000 -3.016000000 -1.387000000

1 -0.675000000 -0.483000000 2.298000000

1 0.999000000 -1.184000000 2.565000000

1 1.378000000 4.822000000 1.567000000

1 -4.995000000 -3.715000000 0.848000000

1 2.755000000 3.963000000 0.836000000

1 -5.928000000 -2.310000000 1.404000000

1 2.275000000 1.147000000 -1.171000000

1 2.500000000 -2.121000000 1.626000000

1 4.717000000 1.131000000 -1.378000000

1 4.932000000 -2.133000000 1.408000000

1 6.084000000 -0.504000000 -0.085000000

1 -1.804000000 2.658000000 -1.552000000

1 -3.499000000 0.803000000 1.931000000

1 -3.536000000 4.417000000 -1.460000000

8 1.105000000 2.790000000 1.252000000

8 -3.890000000 -1.993000000 1.170000000

8 0.572000000 3.012000000 -0.969000000

8 -4.041000000 -1.604000000 -1.089000000

8 0.320000000 -3.600000000 2.342000000

27 -0.373000000 -2.013000000 0.021000000

6 -1.236000000 -3.558000000 -1.235000000

6 0.564000000 -2.296000000 -1.933000000

6 -0.846000000 -2.421000000 -2.021000000

6 1.056000000 -3.355000000 -1.107000000

6 -0.052000000 -4.140000000 -0.709000000

1 2.087000000 -3.514000000 -0.829000000

1 -2.244000000 -3.930000000 -1.118000000

1 1.161000000 -1.516000000 -2.382000000

1 -1.517000000 -1.773000000 -2.565000000

1 -0.007000000 -5.012000000 -0.070000000

D3b (ethenol, Ph) TSC’3-D3c (ethenol, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 1.036066000 0.832343000 -0.278750000

6 -0.472219000 0.790743000 -0.113154000

6 1.527813000 -0.399533000 -0.091859000

6 -1.237175000 0.096558000 -1.050342000

27 -0.116330000 -1.364037000 0.287856000

6 0.686032000 -2.218971000 2.124644000

6 -1.184369000 -3.083120000 1.064439000

6 -0.431124000 -1.442480000 2.504156000

6 -1.585994000 -1.976645000 1.838520000

6 0.239786000 -3.209137000 1.190407000

6 -0.047342000 -1.937390000 -1.595368000

6 -0.548522000 -0.632004000 -2.212778000

1 1.712424000 -2.040760000 2.414204000

1 -1.806689000 -3.668207000 0.405468000

1 -0.413165000 -0.590729000 3.169176000

1 -2.581808000 -1.556967000 1.880852000

1 0.853607000 -3.961444000 0.715182000

1 0.971260000 -2.199954000 -1.896193000

1 0.288182000 -0.032720000 -2.581686000

1 -1.250694000 -0.796620000 -3.038318000

5 2.899307000 -1.084276000 -0.138312000

8 3.389054000 -1.742408000 -1.249913000

8 3.744568000 -1.196169000 0.953639000

6 4.926948000 -1.895166000 0.538504000

1 5.384013000 -2.176936000 -1.610924000

6 4.601674000 -2.414148000 -0.883202000

1 4.429796000 -3.497008000 -0.902102000

1 5.142321000 -2.701459000 1.246706000

1 5.772937000 -1.197893000 0.542953000

5 -3.354000000 -1.014000000 0.507000000

5 0.951000000 2.003000000 0.290000000

6 -1.315000000 0.610000000 0.302000000

6 0.749000000 -0.558000000 0.109000000

6 -1.859000000 -0.627000000 0.553000000

6 0.144000000 0.667000000 0.199000000

6 2.987000000 -1.250000000 -0.880000000

6 -5.344000000 -1.980000000 1.075000000

6 1.652000000 4.028000000 1.051000000

6 -0.016000000 -2.517000000 2.002000000

6 2.900000000 -0.359000000 1.357000000

6 2.218000000 -0.727000000 0.177000000

6 -5.504000000 -1.170000000 -0.233000000

6 -0.999000000 -1.508000000 2.168000000

6 2.482000000 3.615000000 -0.187000000

6 4.283000000 -0.514000000 1.474000000

6 4.368000000 -1.394000000 -0.766000000

6 5.025000000 -1.035000000 0.415000000

6 -2.623000000 3.916000000 -1.026000000

6 -2.145000000 1.827000000 0.135000000

6 -1.839000000 2.776000000 -0.858000000

6 -3.257000000 2.073000000 0.962000000

6 -4.041000000 3.213000000 0.793000000

6 -3.728000000 4.141000000 -0.204000000

1 -6.101000000 -0.262000000 -0.086000000

1 -1.948000000 -1.824000000 2.591000000

1 -0.620000000 -0.545000000 2.486000000

1 2.272000000 4.290000000 1.915000000

1 2.332000000 0.058000000 2.183000000

5 -1.023827000 1.497084000 1.175487000

8 -0.229632000 2.363541000 1.889808000

8 -2.269839000 1.331984000 1.738951000

6 -2.311533000 2.074618000 2.965812000

1 -1.172892000 3.964526000 2.794990000

6 -0.999351000 2.897083000 2.973994000

1 -0.435783000 2.791495000 3.906014000

1 -2.369983000 1.372119000 3.805620000

1 -3.208838000 2.701030000 2.979428000

6 1.745781000 2.089020000 -0.600792000

6 3.099492000 2.269851000 -0.262818000

6 1.084209000 3.132401000 -1.270170000

1 3.615063000 1.491054000 0.291313000

1 0.038424000 3.012349000 -1.539837000

6 3.768316000 3.443259000 -0.600835000

6 1.754026000 4.308524000 -1.607048000

1 4.812823000 3.564948000 -0.326049000

1 1.223869000 5.099335000 -2.131231000

6 3.100340000 4.469097000 -1.276482000

1 3.623311000 5.385083000 -1.536502000

6 -2.729705000 0.132738000 -1.092888000

6 -3.409149000 1.358547000 -1.011744000

6 -3.479185000 -1.031106000 -1.342556000

1 -2.845266000 2.273253000 -0.859908000

1 -2.958683000 -1.978798000 -1.442908000

6 -4.795925000 1.419891000 -1.145237000

6 -4.866944000 -0.970297000 -1.457668000

1 -5.299653000 2.380767000 -1.086121000

1 -5.430514000 -1.882426000 -1.634709000

6 -5.532117000 0.254316000 -1.358978000

1 -6.612823000 0.300559000 -1.460217000

8 -0.933202000 -3.039151000 -1.827968000

1 -0.964294000 -3.185970000 -2.786175000

1 2.501000000 -1.516000000 -1.811000000

1 -0.992000000 2.602000000 -1.516000000

1 0.979000000 4.868000000 0.839000000

1 4.778000000 -0.223000000 2.397000000

1 4.937000000 -1.785000000 -1.606000000

1 1.036000000 -2.273000000 2.135000000

1 0.328000000 -4.403000000 2.115000000

1 -5.951000000 -1.751000000 -1.044000000

1 -5.418000000 -3.062000000 0.906000000

1 -6.071000000 -1.701000000 1.843000000

1 -3.486000000 1.375000000 1.762000000

1 6.101000000 -1.156000000 0.503000000

1 3.518000000 3.366000000 0.073000000

1 -2.373000000 4.629000000 -1.809000000

1 -4.889000000 3.386000000 1.450000000

1 2.493000000 4.380000000 -0.969000000

1 -4.337000000 5.031000000 -0.333000000

8 -4.020000000 -1.667000000 1.529000000

8 0.865000000 2.869000000 1.359000000

8 -0.374000000 -3.801000000 2.392000000

8 -4.167000000 -0.794000000 -0.588000000

8 1.831000000 2.435000000 -0.678000000

27 -0.512000000 -2.026000000 0.091000000

6 -0.157000000 -2.395000000 -1.985000000

6 -1.840000000 -3.555000000 -0.926000000

6 -0.616000000 -4.186000000 -0.614000000

6 0.440000000 -3.460000000 -1.224000000

6 -1.558000000 -2.453000000 -1.794000000

1 -0.504000000 -5.031000000 0.052000000

1 -2.286000000 -1.761000000 -2.193000000

1 -2.817000000 -3.857000000 -0.574000000

1 1.494000000 -3.690000000 -1.169000000

1 0.364000000 -1.669000000 -2.591000000

D3c (ethenol, Ph) TSC’3-D3d (ethenol, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 0.904273000 0.883261000 -0.414096000

6 -0.589727000 0.751705000 -0.314636000

6 1.468398000 -0.332270000 -0.170332000

6 -1.281615000 -0.173142000 -1.087072000

27 -0.019049000 -1.480145000 0.235566000

6 0.248376000 -1.548989000 2.467160000

6 -0.021876000 -3.437055000 1.165391000

6 -1.127923000 -1.707279000 2.196608000

6 -1.305790000 -2.870068000 1.388183000

6 0.945985000 -2.601487000 1.793217000

6 -0.078293000 -2.169418000 -1.614733000

6 -0.577068000 -0.891054000 -2.248850000

1 0.704510000 -0.750809000 3.035506000

1 0.204756000 -4.336229000 0.606119000

1 -1.917857000 -1.025846000 2.480362000

1 -2.247872000 -3.231594000 1.003819000

1 2.015713000 -2.753137000 1.782097000

1 0.888408000 -2.529696000 -1.986204000

1 0.254808000 -0.292893000 -2.625999000

1 -1.279287000 -1.092074000 -3.065599000

5 -2.814960000 -0.458173000 -0.952268000

8 -3.632436000 -0.459130000 -2.060701000

6 -4.940376000 -0.877349000 -1.644430000

1 -5.115002000 -1.899919000 -1.999128000

1 -5.693652000 -0.220287000 -2.089186000

6 -4.896207000 -0.790789000 -0.102729000

1 -5.347722000 -1.657035000 0.389468000

1 -5.380038000 0.118009000 0.276013000

8 -3.497215000 -0.734045000 0.212879000

5 0.511000000 2.214000000 -0.338000000

5 -3.273000000 -1.433000000 -0.212000000

6 -1.496000000 0.506000000 -0.273000000

6 -0.069000000 0.756000000 -0.241000000

6 -1.853000000 -0.824000000 -0.242000000

6 0.697000000 -0.382000000 0.045000000

6 2.171000000 -0.434000000 -0.115000000

6 -3.502000000 3.594000000 -1.276000000

6 2.961000000 -1.419000000 0.516000000

6 2.851000000 0.453000000 -0.978000000

6 -4.471000000 3.640000000 -0.272000000

6 -4.464000000 2.670000000 0.731000000

6 -3.493000000 1.667000000 0.733000000

6 -2.532000000 2.590000000 -1.278000000

6 -2.509000000 1.610000000 -0.270000000

6 4.995000000 -0.558000000 -0.474000000

6 1.053000000 4.269000000 -1.151000000

6 -0.364000000 -2.295000000 1.657000000

6 -5.289000000 -2.250000000 -0.899000000

6 0.093000000 -0.938000000 1.866000000

6 1.477000000 4.158000000 0.332000000

6 -5.104000000 -2.517000000 0.614000000

6 4.343000000 -1.477000000 0.351000000

6 4.236000000 0.398000000 -1.146000000

1 -5.211000000 2.696000000 1.520000000

1 -5.225000000 4.422000000 -0.273000000

1 1.666000000 -1.414000000 2.853000000

1 -1.377000000 -2.503000000 1.995000000

1 0.351000000 -3.077000000 1.926000000

5 1.530635000 2.243074000 -0.818046000

8 0.746180000 3.277204000 -1.290026000

6 1.589501000 4.414640000 -1.505343000

6 3.028016000 3.857483000 -1.394385000

8 2.871000000 2.565074000 -0.793312000

1 1.375122000 5.168926000 -0.738174000

1 1.375160000 4.849681000 -2.486477000

1 3.678353000 4.475102000 -0.767048000

1 3.504830000 3.739307000 -2.375013000

6 2.900015000 -0.645375000 -0.030412000

6 3.465065000 -1.772924000 -0.658178000

6 3.737378000 0.138353000 0.787158000

1 2.837716000 -2.402962000 -1.279340000

1 3.322919000 1.007804000 1.284634000

6 4.814535000 -2.083349000 -0.503180000

6 5.082293000 -0.185433000 0.959421000

1 5.228992000 -2.948994000 -1.013040000

1 5.705146000 0.433798000 1.599453000

6 5.630120000 -1.293810000 0.311251000

1 6.679321000 -1.543071000 0.442447000

6 -1.291615000 1.696622000 0.601888000

6 -2.481819000 2.329392000 0.206266000

6 -0.737015000 2.040423000 1.846231000

1 -2.890974000 2.126405000 -0.779019000

1 0.194638000 1.576302000 2.152346000

6 -3.114860000 3.249642000 1.040721000

6 -1.374534000 2.951726000 2.686270000

1 -4.028500000 3.736464000 0.710969000

1 -0.937771000 3.192166000 3.651629000

6 -2.568244000 3.558001000 2.287622000

1 -3.061542000 4.274066000 2.938827000

8 -1.092184000 -3.150485000 -1.782937000

1 -0.858940000 -3.911744000 -1.239449000

1 1.872000000 4.569000000 -1.811000000

1 -6.072000000 -1.508000000 -1.097000000

1 0.215000000 4.960000000 -1.294000000

1 -5.521000000 -3.157000000 -1.466000000

1 -0.683000000 -0.187000000 1.934000000

1 1.067000000 4.959000000 0.954000000

1 -4.990000000 -3.585000000 0.837000000

1 2.566000000 4.141000000 0.454000000

1 -5.929000000 -2.125000000 1.219000000

1 2.288000000 1.175000000 -1.558000000

1 2.481000000 -2.184000000 1.117000000

1 4.717000000 1.100000000 -1.822000000

1 4.911000000 -2.251000000 0.861000000

1 6.072000000 -0.604000000 -0.607000000

1 -1.792000000 2.557000000 -2.070000000

1 -3.493000000 0.918000000 1.519000000

1 -3.506000000 4.336000000 -2.070000000

8 0.945000000 2.898000000 0.768000000

8 -3.890000000 -1.835000000 0.960000000

8 0.618000000 2.943000000 -1.503000000

8 -4.027000000 -1.722000000 -1.332000000

8 1.127000000 -0.627000000 2.695000000

27 -0.389000000 -2.029000000 -0.307000000

6 -1.286000000 -3.734000000 -1.315000000

6 0.440000000 -2.531000000 -2.266000000

6 -0.969000000 -2.704000000 -2.262000000

6 1.002000000 -3.459000000 -1.337000000

6 -0.062000000 -4.201000000 -0.766000000

1 2.052000000 -3.559000000 -1.103000000

1 -2.275000000 -4.107000000 -1.091000000

1 0.990000000 -1.808000000 -2.852000000

1 -1.686000000 -2.151000000 -2.853000000

1 0.035000000 -4.960000000 -0.001000000

D3d (ethenol, Ph) C3 (2-propenal, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 1.044023000 0.800130000 -0.209484000

6 -0.458902000 0.714369000 -0.024538000

6 1.554976000 -0.434261000 -0.108497000

6 -1.212224000 0.012925000 -0.968247000

27 -0.065559000 -1.423365000 0.284367000

6 0.807801000 -2.266288000 2.085175000

6 -1.013028000 -3.243519000 1.044568000

6 -0.356732000 -1.575232000 2.493002000

6 -1.482915000 -2.183516000 1.845756000

6 0.418212000 -3.272606000 1.146020000

6 -0.084876000 -1.961338000 -1.626535000

6 -0.526533000 -0.631904000 -2.201065000

1 1.823863000 -2.024107000 2.363557000

1 -1.613961000 -3.888733000 0.418684000

1 -0.386352000 -0.736103000 3.173544000

1 -2.508085000 -1.848235000 1.923099000

1 1.076932000 -3.974850000 0.654262000

1 0.882756000 -2.320975000 -1.980026000

1 0.342084000 -0.026511000 -2.464614000

1 -0.854520000 -2.730442000 -1.748570000

5 2.928459000 -1.107376000 -0.229847000

8 3.392268000 -1.693217000 -1.389161000

8 3.798602000 -1.278636000 0.834224000

6 4.972430000 -1.950009000 0.352462000

1 5.386436000 -2.055618000 -1.821896000

6 4.625050000 -2.364943000 -1.099102000

1 4.474429000 -3.446366000 -1.199362000

6 0.707017000 0.871238000 -0.030042000

6 -0.757559000 0.811567000 -0.132829000

6 1.318280000 -0.347765000 0.035990000

6 -1.313250000 -0.426626000 -0.094242000

27 0.057675000 -1.840602000 0.123846000

6 1.236739000 -3.496307000 -0.704660000

6 -0.591539000 -2.573351000 -1.765711000

6 0.060505000 -4.089231000 -0.166848000

6 -1.066579000 -3.526000000 -0.808301000

6 0.832322000 -2.566307000 -1.708039000

5 1.491142000 2.225674000 -0.066002000

5 -2.786047000 -0.859711000 -0.235497000

8 1.412449000 3.114265000 -1.117326000

8 2.327831000 2.655964000 0.936723000

8 -3.481670000 -0.841860000 -1.431612000

8 -3.541955000 -1.403882000 0.791813000

6 2.140329000 4.294375000 -0.748092000

6 -4.870276000 -1.642904000 0.305737000

6 2.948596000 3.873208000 0.500704000

6 -4.775433000 -1.424959000 -1.224169000

1 2.254988000 -3.701825000 -0.408602000

1 -1.205670000 -1.970454000 -2.418174000

1 0.029447000 -4.810815000 0.640003000

1 -2.101204000 -3.754689000 -0.594609000

1 1.488358000 -1.953273000 -2.307746000

1 1.424910000 5.096197000 -0.529239000

1 2.773818000 4.610703000 -1.582567000

1 5.193727000 -2.805849000 0.998071000

1 5.821061000 -1.257692000 0.395804000

5 -1.047518000 1.381830000 1.266442000

8 -0.260900000 2.163528000 2.079447000

8 -2.340043000 1.264633000 1.725845000

6 -2.428591000 1.945447000 2.986722000

1 -1.199317000 3.783798000 2.954926000

6 -1.086743000 2.705671000 3.118002000

1 -0.601578000 2.552458000 4.086685000

1 -2.568098000 1.203552000 3.782117000

1 -3.298143000 2.609528000 2.979535000

6 1.730345000 2.085314000 -0.458029000

6 3.082294000 2.265701000 -0.113348000

6 1.048363000 3.157514000 -1.057182000

1 3.612807000 1.460508000 0.386353000

1 0.005260000 3.035492000 -1.336063000

6 3.730167000 3.469585000 -0.376743000

6 1.697203000 4.364056000 -1.318858000

1 4.773827000 3.590729000 -0.098686000

1 1.152608000 5.177324000 -1.791127000

6 3.041892000 4.525470000 -0.981929000

1 3.548459000 5.464964000 -1.183985000

6 -2.708528000 0.000803000 -0.985572000

6 -3.393498000 1.212070000 -1.169912000

6 -3.458766000 -1.186265000 -0.956973000

1 -2.828712000 2.137794000 -1.218877000

1 -2.951371000 -2.133126000 -0.807123000

6 -4.780957000 1.240191000 -1.299716000

6 -4.848927000 -1.158909000 -1.083349000

1 -5.287790000 2.190856000 -1.439795000

1 -5.409481000 -2.088985000 -1.045925000

6 -5.516012000 0.054491000 -1.255004000

1 -6.597245000 0.075653000 -1.355944000

8 -1.327625000 -0.658486000 -3.370030000

1 -2.095759000 -1.218719000 -3.193875000

1 -5.557051000 -0.935758000 0.784503000

1 -5.180150000 -2.658305000 0.573054000

1 4.000620000 3.669936000 0.265692000

1 2.908290000 4.612497000 1.306345000

1 -4.838631000 -2.364940000 -1.785429000

1 -5.545604000 -0.746265000 -1.603158000

6 2.777166000 -0.520505000 -0.137185000

6 3.570957000 -1.366690000 0.663741000

6 3.429277000 0.163269000 -1.188606000

1 3.113758000 -1.917408000 1.476310000

1 2.841411000 0.794952000 -1.847818000

6 4.941880000 -1.495430000 0.449174000

6 4.800923000 0.031118000 -1.405753000

1 5.525754000 -2.143414000 1.097670000

1 5.267553000 0.571357000 -2.225379000

6 5.567844000 -0.798002000 -0.586845000

1 6.635380000 -0.905467000 -0.755851000

6 -1.570449000 2.064697000 -0.188409000

6 -1.422423000 3.035622000 0.818818000

6 -2.499943000 2.298524000 -1.213879000

1 -0.730088000 2.852517000 1.636275000

1 -2.620767000 1.559144000 -1.998534000

6 -2.184335000 4.203828000 0.798431000

6 -3.258929000 3.470025000 -1.232726000

1 -2.064399000 4.937397000 1.591436000

1 -3.967606000 3.637745000 -2.039631000

6 -3.104259000 4.427438000 -0.228868000

1 -3.694578000 5.339511000 -0.246186000

6 -0.699122000 -1.676113000 2.154047000

1 -1.485785000 -2.422608000 2.096458000

6 0.641019000 -2.005537000 2.185100000

1 1.334125000 -1.233044000 2.494591000

1 0.981848000 -3.033301000 2.220070000

6 -1.116378000 -0.311118000 2.610411000

1 -2.200507000 -0.109191000 2.563644000

8 -0.332304000 0.497622000 3.072757000

C’3 (2-propenal, Ph) TSC3-D3a (2-propenal, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 0.564475000 0.938155000 -0.040602000

6 -0.901832000 0.790014000 -0.066406000

6 1.248033000 -0.235409000 0.027711000

6 -1.376958000 -0.479236000 -0.073847000

27 0.045952000 -1.830078000 -0.006650000

6 1.440591000 -3.136266000 -1.123206000

6 -0.618734000 -2.454044000 -1.934982000

6 0.452782000 -3.974707000 -0.572998000

6 -0.826851000 -3.548331000 -1.050025000

6 0.777737000 -2.170292000 -1.953578000

5 1.277220000 2.326292000 -0.171174000

5 -2.853037000 -0.935093000 -0.071355000

8 1.188626000 3.113632000 -1.298249000

8 2.043240000 2.891550000 0.820483000

8 -3.505791000 -1.475455000 -1.168720000

8 -3.658886000 -0.917728000 1.051742000

6 1.849128000 4.357272000 -1.018185000

6 -4.978098000 -1.334819000 0.674280000

6 2.614848000 4.101198000 0.301141000

6 -4.818566000 -1.887558000 -0.762731000

1 2.500355000 -3.167665000 -0.915425000

1 -1.392225000 -1.912773000 -2.457463000

1 0.626962000 -4.769269000 0.141869000

1 -1.783595000 -3.984741000 -0.801092000

1 1.259215000 -1.392173000 -2.526087000

1 1.091532000 5.143090000 -0.913954000

6 -0.691227000 0.847569000 -0.111920000

6 0.760817000 0.789026000 0.001324000

6 -1.293134000 -0.386148000 -0.153327000

6 1.313826000 -0.441654000 0.294306000

5 -1.489274000 2.191677000 -0.092651000

5 2.812269000 -0.812524000 0.219135000

27 -0.059357000 -1.860670000 -0.091233000

6 -1.058296000 -3.337102000 -1.303134000

8 -2.509905000 2.480083000 -0.972415000

8 3.517381000 -1.441343000 1.233097000

6 1.207965000 -3.526660000 -0.932880000

6 -0.388814000 -2.365942000 -2.123239000

6 1.005400000 -2.481168000 -1.887228000

8 -1.233311000 3.219170000 0.785006000

8 3.587127000 -0.614136000 -0.906359000

6 -0.059643000 -4.061850000 -0.600600000

6 -2.067454000 4.327010000 0.422957000

6 -0.574846000 -2.221638000 1.843536000

6 4.939282000 -0.967609000 -0.586466000

6 0.569802000 -1.417791000 2.044203000

6 -3.086044000 3.733084000 -0.577033000

6 4.831818000 -1.748925000 0.742615000

1 -2.124810000 -3.498227000 -1.246715000

1 2.159583000 -3.849943000 -0.533334000

1 -0.854016000 -1.671052000 -2.806867000

1 1.776815000 -1.860404000 -2.319991000

1 2.508457000 4.617144000 -1.851974000

1 -5.647560000 -0.467947000 0.713385000

1 -5.341820000 -2.085892000 1.382364000

1 3.687234000 3.943128000 0.136705000

1 2.489848000 4.906296000 1.031515000

1 -4.878156000 -2.982322000 -0.798431000

1 -5.559381000 -1.481245000 -1.458129000

6 2.716162000 -0.328357000 -0.140221000

6 3.568932000 -0.976188000 0.775644000

6 3.307242000 0.242791000 -1.288731000

1 3.165493000 -1.378351000 1.696509000

1 2.671650000 0.746200000 -2.011821000

6 4.943396000 -1.042246000 0.552811000

6 4.683442000 0.171901000 -1.510237000

1 5.578334000 -1.531227000 1.286904000

1 5.106361000 0.620092000 -2.405609000

6 5.509834000 -0.476324000 -0.592442000

1 6.580969000 -0.536635000 -0.762884000

6 -1.795527000 1.984377000 -0.057846000

6 -1.575659000 3.040712000 0.844656000

6 -2.888532000 2.080724000 -0.935688000

1 -0.740633000 2.987168000 1.538191000

1 -3.053933000 1.290572000 -1.662221000

6 -2.427526000 4.144501000 0.877155000

6 -3.741300000 3.184660000 -0.902152000

1 -2.244666000 4.943751000 1.590515000

1 -4.576026000 3.240896000 -1.595987000

6 -3.515638000 4.221412000 0.004719000

1 -4.176943000 5.082981000 0.028311000

6 -0.804330000 -2.391503000 1.864279000

1 -1.644658000 -1.755615000 2.117478000

1 -1.024787000 -3.446876000 1.751814000

6 0.496018000 -1.959804000 2.081314000

1 1.317437000 -2.669978000 2.121280000

6 0.736491000 -0.667147000 2.773943000

8 1.729237000 -0.454660000 3.443863000

1 -0.089837000 0.065890000 2.700839000

1 -0.245171000 -4.848504000 0.118826000

1 -2.538642000 4.739049000 1.320369000

1 -1.443741000 5.106153000 -0.032718000

1 -1.542925000 -1.810569000 2.102935000

1 -0.474870000 -3.297134000 1.939683000

1 5.365985000 -1.562594000 -1.399400000

1 5.529677000 -0.049658000 -0.480083000

1 1.532096000 -1.897386000 2.196967000

1 -3.236503000 4.361161000 -1.460565000

1 -4.061617000 3.544000000 -0.113169000

1 5.577406000 -1.441624000 1.481778000

1 4.914361000 -2.833093000 0.597715000

6 1.601406000 1.986344000 -0.259699000

6 1.306767000 2.834847000 -1.342467000

6 2.717514000 2.294614000 0.537019000

1 0.457876000 2.606702000 -1.980966000

1 2.943872000 1.672089000 1.397925000

6 2.105159000 3.941865000 -1.623730000

6 3.512959000 3.405461000 0.260017000

1 1.865511000 4.576128000 -2.472847000

1 4.362480000 3.631885000 0.898674000

6 3.211893000 4.233422000 -0.823095000

1 3.830568000 5.099975000 -1.038311000

6 -2.765106000 -0.550048000 -0.119678000

6 -3.509101000 -1.021446000 -1.216048000

6 -3.463787000 -0.214021000 1.058041000

1 -3.002130000 -1.258557000 -2.145250000

1 -2.902107000 0.152751000 1.912195000

6 -4.894919000 -1.151561000 -1.141479000

6 -4.850598000 -0.356266000 1.132490000

1 -5.447751000 -1.503331000 -2.008662000

1 -5.365786000 -0.094827000 2.053198000

6 -5.573443000 -0.826562000 0.035622000

1 -6.652810000 -0.935092000 0.093668000

6 0.428747000 -0.086900000 2.712383000

8 -0.641632000 0.415796000 2.997089000

1 1.385362000 0.408163000 2.969529000

D3a (2-propenal, Ph) TSC3-D3b (2-propenal, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 -0.855890000 0.799450000 0.130795000

6 0.635190000 0.639578000 0.148311000

6 -1.425027000 -0.409925000 -0.090346000

6 1.274059000 -0.215700000 1.042398000

5 -1.519409000 2.196287000 0.281473000

5 2.805551000 -0.524084000 0.990387000

27 0.058516000 -1.625793000 -0.197091000

6 -0.678370000 -3.154568000 -1.452432000

8 -2.875544000 2.404164000 0.395224000

8 3.509867000 -0.773741000 2.150309000

6 1.570160000 -3.056411000 -0.980482000

6 -0.086254000 -2.173126000 -2.321299000

6 1.282940000 -2.091201000 -2.004620000

8 -0.790856000 3.363139000 0.315445000

8 3.592846000 -0.625495000 -0.135272000

6 0.369495000 -3.734165000 -0.675514000

6 -1.693369000 4.442274000 0.584802000

6 -0.324378000 -1.965202000 1.701964000

6 4.954046000 -0.781923000 0.288816000

6 0.526760000 -0.812743000 2.249889000

6 -3.103910000 3.818611000 0.445672000

6 4.853602000 -1.128273000 1.792226000

1 -1.718761000 -3.445534000 -1.434477000

1 2.537924000 -3.226536000 -0.531757000

1 -0.608969000 -1.566805000 -3.047720000

1 1.994310000 -1.387226000 -2.413330000

1 0.240852000 -4.500512000 0.076339000

1 -1.503302000 4.820355000 1.596123000

1 -1.515086000 5.253771000 -0.128115000

6 0.619551000 0.995068000 -0.009759000

6 -0.837783000 0.934118000 0.089802000

6 1.275493000 -0.200848000 -0.094967000

6 -1.353074000 -0.336233000 0.247946000

5 -1.715699000 2.233202000 0.142181000

5 2.803689000 -0.396741000 -0.269620000

27 0.052021000 -1.715160000 -0.123136000

6 1.189779000 -3.070375000 -1.334143000

8 -2.300115000 2.672680000 1.304831000

8 3.716946000 -0.275072000 0.758965000

6 -1.104160000 -3.286465000 -1.224886000

6 0.610363000 -2.035159000 -2.137797000

6 -0.803953000 -2.159768000 -2.052878000

8 -1.969917000 3.058138000 -0.932853000

8 3.402075000 -0.778458000 -1.456686000

6 0.123580000 -3.847508000 -0.799961000

6 -2.660786000 4.218769000 -0.440270000

6 0.244550000 -2.345215000 1.823840000

6 4.823640000 -0.809535000 -1.251662000

6 -0.517843000 -1.156158000 1.956499000

6 -3.086177000 3.834364000 0.995310000

6 4.998220000 -0.712197000 0.280501000

1 2.244535000 -3.237908000 -1.179513000

1 -2.093841000 -3.623717000 -0.951688000

1 1.160780000 -1.287621000 -2.688276000

1 -1.527569000 -1.504803000 -2.516835000

1 0.243462000 -4.683563000 -0.124004000

1 -0.253962000 -3.309213000 1.893989000

1 -3.508525000 4.443730000 -1.093985000

1 0.069348000 -2.945353000 1.979446000

1 5.433268000 -1.568019000 -0.301986000

1 5.488809000 0.159456000 0.114380000

1 1.281947000 -1.221021000 2.937995000

1 -3.609323000 4.131206000 -0.476188000

1 -3.757026000 4.051481000 1.292614000

1 5.556721000 -0.562466000 2.410334000

1 5.003303000 -2.197262000 1.985883000

6 1.403124000 1.483264000 -0.813103000

6 1.009980000 1.589168000 -2.156331000

6 2.481707000 2.261660000 -0.365693000

1 0.159297000 1.011466000 -2.503404000

1 2.752776000 2.237372000 0.685683000

6 1.708302000 2.410860000 -3.039061000

6 3.169262000 3.098039000 -1.243669000

1 1.402288000 2.467581000 -4.080026000

1 3.993470000 3.703622000 -0.877081000

6 2.791648000 3.167557000 -2.585701000

1 3.329085000 3.816576000 -3.271403000

6 -2.862353000 -0.722775000 -0.179848000

6 -3.448251000 -1.175219000 -1.376190000

6 -3.689578000 -0.595501000 0.951532000

1 -2.835213000 -1.264925000 -2.267038000

1 -3.265951000 -0.218323000 1.876472000

6 -4.805691000 -1.485428000 -1.440142000

6 -5.043339000 -0.924798000 0.891673000

1 -5.236401000 -1.819611000 -2.380339000

1 -5.659584000 -0.820611000 1.780650000

6 -5.608948000 -1.372114000 -0.303198000

1 -6.664431000 -1.624520000 -0.350337000

6 -0.227028000 0.172687000 3.120516000

1 -0.878439000 -0.333930000 3.872528000

8 -0.146711000 1.381369000 3.091462000

1 -1.385707000 -1.914783000 1.953790000

1 5.275656000 0.040267000 -1.776408000

1 -1.969325000 5.069040000 -0.455182000

1 5.232603000 -1.734113000 -1.670256000

1 0.032103000 -0.258214000 2.214688000

1 -1.514056000 -1.216834000 2.376652000

1 -2.877917000 4.619881000 1.727329000

1 5.230737000 -1.680871000 0.737332000

1 -4.147736000 3.567803000 1.058114000

1 5.764594000 0.009895000 0.577270000

6 -2.794140000 -0.664836000 0.149708000

6 -3.634925000 0.096397000 -0.693881000

6 -3.388608000 -1.761239000 0.811012000

1 -3.210762000 0.902328000 -1.283021000

1 -2.782306000 -2.420192000 1.422415000

6 -4.995362000 -0.183340000 -0.816507000

6 -4.747714000 -2.042617000 0.685995000

1 -5.607249000 0.427560000 -1.474910000

1 -5.167466000 -2.890723000 1.220222000

6 -5.565712000 -1.250174000 -0.121327000

1 -6.623911000 -1.472675000 -0.221123000

6 1.342152000 2.310490000 -0.003178000

6 1.145419000 3.254224000 -1.026981000

6 2.254076000 2.620720000 1.019796000

1 0.446805000 3.033563000 -1.826771000

1 2.427308000 1.899073000 1.811193000

6 1.836014000 4.466853000 -1.023843000

6 2.943596000 3.834295000 1.022537000

1 1.674784000 5.178507000 -1.829354000

1 3.641632000 4.053606000 1.826016000

6 2.736700000 4.762997000 0.001623000

1 3.273317000 5.707766000 0.003211000

6 1.686550000 -2.368779000 2.118750000

8 2.352054000 -3.391726000 2.183771000

1 2.146777000 -1.377156000 2.292861000

D3b (2-propenal, Ph)

Atomic number, x, y, z (Å)

6 0.844123000 0.959464000 -0.234356000

6 -0.653759000 0.746174000 -0.131860000

6 1.480230000 -0.191015000 0.031553000

6 -1.306903000 -0.049880000 -1.068638000

27 -0.065560000 -1.341643000 0.366378000

6 0.775427000 -2.107419000 2.180695000

6 -1.060174000 -3.107478000 1.190832000

6 -0.382390000 -1.368503000 2.542001000

6 -1.515809000 -1.999618000 1.931951000

6 0.371677000 -3.157783000 1.302825000

6 -0.006622000 -2.027584000 -1.537804000

6 -0.539846000 -0.759188000 -2.191030000

1 1.795240000 -1.869061000 2.444875000

1 -1.670792000 -3.772284000 0.595897000

1 -0.400748000 -0.491665000 3.173839000

1 -2.532392000 -1.632695000 1.969883000

1 1.021909000 -3.861678000 0.801788000

1 0.289350000 -0.129930000 -2.530819000

1 -1.198711000 -0.947316000 -3.045550000

1 -0.709738000 -2.861794000 -1.539664000

5 2.965484000 -0.604471000 0.062852000

8 3.793022000 -0.572470000 -1.038778000

8 3.597711000 -1.116240000 1.182024000

6 4.966237000 -1.385146000 0.838319000

1 5.866565000 -0.654014000 -1.048946000

6 5.014774000 -1.245518000 -0.700036000

1 5.029552000 -2.218585000 -1.203693000

1 5.237874000 -2.386723000 1.184344000

1 5.609477000 -0.655236000 1.344616000

5 -1.340666000 1.421969000 1.110110000

8 -0.671794000 2.366564000 1.850825000

8 -2.596645000 1.148844000 1.603944000

6 -2.784048000 1.911953000 2.805830000

1 -1.800682000 3.890568000 2.672682000

6 -1.549087000 2.844044000 2.878799000

1 -1.036058000 2.796975000 3.844120000

1 -2.841108000 1.224831000 3.658005000

1 -3.729447000 2.459284000 2.741890000

6 1.399439000 2.295912000 -0.541124000

6 2.665680000 2.691484000 -0.075533000

6 0.667956000 3.205243000 -1.324276000

1 3.228352000 2.020333000 0.566071000

1 -0.312281000 2.918978000 -1.695772000

6 3.188424000 3.940478000 -0.399406000

6 1.189932000 4.457228000 -1.647637000

1 4.167587000 4.227181000 -0.025336000

1 0.609733000 5.140941000 -2.261572000

6 2.454044000 4.830348000 -1.188577000

1 2.861549000 5.806065000 -1.437322000

6 -2.795875000 -0.152985000 -1.149994000

6 -3.567560000 1.017157000 -1.229201000

6 -3.450569000 -1.388651000 -1.285382000

1 -3.077027000 1.982939000 -1.159827000

1 -2.874424000 -2.306502000 -1.242921000

6 -4.948363000 0.956133000 -1.413952000

6 -4.832636000 -1.451766000 -1.454634000

1 -5.522866000 1.875915000 -1.478049000

1 -5.319225000 -2.419114000 -1.542396000

6 -5.588094000 -0.278971000 -1.519814000

1 -6.663926000 -0.328411000 -1.660849000

6 1.345163000 -2.479782000 -1.901894000

8 1.795707000 -3.600014000 -1.690953000

1 1.986037000 -1.711612000 -2.384751000

D3c (2-propenal, Ph) TSC’3-D3d (2-propenal, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 0.723373000 0.951738000 -0.485099000

6 -0.758940000 0.738248000 -0.409294000

6 1.375407000 -0.174228000 -0.097427000

6 -1.390451000 -0.298000000 -1.083205000

5 1.321632000 2.325242000 -0.891984000

5 -2.902408000 -0.655941000 -0.884089000

27 -0.029746000 -1.435038000 0.342102000

6 0.971483000 -2.445805000 1.892070000

8 2.645447000 2.677444000 -0.770128000

8 -3.695431000 -0.992695000 -1.958404000

6 -1.267266000 -2.829547000 1.511866000

6 0.225795000 -1.392223000 2.522374000

6 -1.145448000 -1.630555000 2.275040000

8 0.548583000 3.320262000 -1.452943000

8 -3.578596000 -0.715241000 0.314702000

6 0.041643000 -3.347074000 1.299794000

6 1.379398000 4.474271000 -1.636731000

6 -0.125049000 -2.318926000 -1.466057000

6 -4.966853000 -0.939342000 0.025324000

6 -0.664168000 -1.092176000 -2.179723000

6 2.817949000 3.964154000 -1.379604000

6 -4.987071000 -1.373059000 -1.457951000

1 2.047244000 -2.544121000 1.877104000

1 -2.191547000 -3.252942000 1.146059000

1 0.642014000 -0.557955000 3.068156000

1 -1.964199000 -0.973400000 2.533925000

1 0.310000000 -4.204479000 0.697403000

1 1.240356000 4.867266000 -2.648679000

1 1.077722000 5.248057000 -0.920465000

1 -0.872840000 -3.100835000 -1.315553000

6 0.880537000 0.803734000 -0.041991000

6 -0.577939000 0.854988000 -0.007126000

6 1.426491000 -0.445617000 -0.067342000

6 -1.216027000 -0.345516000 0.253626000

5 -1.422821000 2.155020000 -0.259108000

5 2.922986000 -0.824762000 -0.157865000

27 0.130010000 -1.855913000 0.002996000

6 1.099284000 -3.620263000 -0.742551000

8 -2.080175000 2.814371000 0.746291000

8 3.692984000 -1.177902000 0.935632000

6 -1.176924000 -3.373354000 -0.973946000

6 0.864830000 -2.686640000 -1.800768000

6 -0.539943000 -2.511668000 -1.925498000

8 -1.598592000 2.736395000 -1.495397000

8 3.620286000 -0.926561000 -1.345748000

6 -0.172360000 -4.062526000 -0.263799000

6 -2.378771000 3.930527000 -1.317378000

6 0.586071000 -1.914605000 1.957165000

6 4.940656000 -1.409378000 -1.060552000

6 -0.696131000 -1.274064000 1.965262000

6 -2.833771000 3.888007000 0.162856000

6 5.032461000 -1.425994000 0.485754000

1 2.064911000 -3.958962000 -0.393408000

1 -2.242439000 -3.443190000 -0.803781000

1 1.627047000 -2.171476000 -2.367354000

1 -1.039552000 -1.854807000 -2.621696000

1 -0.335320000 -4.757520000 0.549703000

1 1.455947000 -1.351170000 2.276683000

1 0.628174000 -2.975456000 2.186335000

1 -3.216812000 3.921467000 -2.020731000

1 -5.362978000 -1.701678000 0.702195000

1 -5.515926000 -0.004885000 0.192341000

1 0.154527000 -0.499003000 -2.598640000

1 -1.364028000 -1.335520000 -2.988130000

1 3.386408000 4.612719000 -0.705941000

1 3.389355000 3.844826000 -2.307968000

1 -5.765253000 -0.871389000 -2.040295000

1 -5.108331000 -2.456256000 -1.576095000

6 -1.524288000 1.721654000 0.411474000

6 -1.041744000 2.159361000 1.655750000

6 -2.705890000 2.295894000 -0.085314000

1 -0.117822000 1.740006000 2.040153000

1 -3.059977000 2.015022000 -1.073160000

6 -1.742453000 3.107018000 2.399850000

6 -3.400115000 3.254430000 0.651329000

1 -1.362368000 3.420442000 3.368155000

1 -4.305302000 3.695952000 0.243879000

6 -2.925610000 3.657047000 1.900923000

1 -3.466782000 4.402379000 2.476762000

6 2.826281000 -0.280182000 0.167162000

6 3.335100000 0.139476000 1.411540000

6 3.735631000 -0.787657000 -0.775656000

1 2.654057000 0.554128000 2.148780000

1 3.378656000 -1.102098000 -1.749420000

6 4.694151000 0.044855000 1.703994000

6 5.096912000 -0.875547000 -0.484462000

1 5.059171000 0.379008000 2.671590000

1 5.778021000 -1.267334000 -1.234901000

6 5.583963000 -0.466846000 0.757439000

1 6.643450000 -0.542899000 0.984251000

6 1.157698000 -2.895579000 -1.875627000

8 1.539328000 -4.030429000 -1.621511000

1 1.812126000 -2.208611000 -2.460303000

1 5.677394000 -0.743984000 -1.521064000

1 -1.748502000 4.799991000 -1.536051000

1 5.058828000 -2.408429000 -1.496927000

1 -1.549321000 -1.936820000 2.069320000

1 -2.616671000 4.815364000 0.701250000

1 5.378062000 -2.386317000 0.881474000

1 -3.901436000 3.665369000 0.266327000

1 5.689161000 -0.637498000 0.870905000

6 -2.680955000 -0.503379000 0.020789000

6 -3.158147000 -0.269083000 -1.287602000

6 -3.629012000 -0.852292000 1.003161000

1 -2.451398000 0.020017000 -2.058593000

1 -3.331907000 -0.959468000 2.039151000

6 -4.509451000 -0.398856000 -1.605265000

6 -4.980292000 -0.985919000 0.680290000

1 -4.840637000 -0.214132000 -2.623719000

1 -5.688152000 -1.245548000 1.462759000

6 -5.429162000 -0.770290000 -0.623319000

1 -6.481868000 -0.879469000 -0.867970000

6 1.722460000 2.041976000 -0.023217000

6 1.575505000 3.052801000 -0.989928000

6 2.713773000 2.205534000 0.960533000

1 0.827327000 2.942657000 -1.767613000

1 2.841994000 1.435742000 1.715741000

6 2.391099000 4.184736000 -0.968865000

6 3.528898000 3.338330000 0.979866000

1 2.266708000 4.949125000 -1.731513000

1 4.283670000 3.444479000 1.754604000

6 3.369971000 4.334542000 0.015738000

1 4.002165000 5.217944000 0.030490000

6 -0.854882000 -0.008306000 2.764425000

1 -0.051894000 0.741431000 2.639677000

8 -1.772776000 0.149255000 3.542729000

D3d (2-propenal, Ph) TSD3a-E3 (ethene, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 0.958647000 0.791694000 -0.121029000

6 -0.550309000 0.677281000 -0.001889000

6 1.475250000 -0.441765000 -0.010868000

6 -1.275559000 0.014578000 -0.994670000

27 -0.146714000 -1.466415000 0.250366000

6 0.618725000 -2.429517000 2.032800000

6 -1.170429000 -3.299294000 0.850704000

6 -0.548267000 -1.729598000 2.422395000

6 -1.652631000 -2.269722000 1.684846000

6 0.252099000 -3.374569000 1.023419000

6 0.029015000 -1.897373000 -1.671463000

6 -0.583859000 -0.616653000 -2.219968000

1 1.623301000 -2.230319000 2.379298000

1 -1.755400000 -3.889407000 0.159094000

1 -0.591716000 -0.929928000 3.147654000

1 -2.669766000 -1.904524000 1.722371000

1 0.919331000 -4.060173000 0.519697000

1 1.057239000 -2.061436000 -1.992282000

1 -1.361006000 -0.829711000 -2.968873000

1 -0.584429000 -2.776927000 -1.881478000

5 2.863895000 -1.101120000 -0.002215000

8 3.364109000 -1.853663000 -1.040479000

8 3.708792000 -1.084189000 1.095681000

6 4.904185000 -1.804176000 0.755605000

1 5.381132000 -2.179443000 -1.376408000

6 4.614296000 -2.424460000 -0.635035000

1 4.511942000 -3.515105000 -0.593286000

1 5.104978000 -2.557710000 1.523892000

1 5.746649000 -1.103789000 0.732813000

6 -0.786640000 0.846261000 0.154975000

6 -0.904301000 -0.731730000 2.088496000

6 0.595759000 0.930329000 0.074517000

6 0.561809000 -1.115646000 2.027998000

6 -1.322028000 -0.459543000 0.588570000

6 1.231727000 -0.366604000 0.184781000

27 0.116123000 -1.808687000 0.122355000

1 -1.502196000 -1.569274000 2.454270000

1 -1.103672000 0.134941000 2.733087000

1 1.253967000 -0.371047000 2.413658000

1 0.827998000 -2.097558000 2.425035000

6 -1.034797000 -3.654037000 -0.298291000

6 1.245193000 -3.563928000 -0.599078000

6 -0.772776000 -2.871961000 -1.475435000

6 0.636216000 -2.837797000 -1.668152000

6 0.205955000 -4.082764000 0.222805000

1 -2.006446000 -3.848887000 0.133814000

1 2.307037000 -3.698306000 -0.449144000

1 -1.513699000 -2.395089000 -2.101096000

1 1.157169000 -2.321153000 -2.462449000

1 0.345408000 -4.651301000 1.133817000

5 1.439787000 2.248490000 0.127258000

8 2.114379000 2.617031000 1.268422000

6 2.911356000 3.771397000 0.966415000

1 3.967885000 3.479588000 0.958017000

1 2.764122000 4.528650000 1.742274000

6 2.418120000 4.231417000 -0.425892000

1 3.235918000 4.432211000 -1.124329000

1 1.780042000 5.120879000 -0.369679000

5 -1.173618000 1.259839000 1.318864000

8 -0.419556000 2.035634000 2.166082000

8 -2.455965000 1.059458000 1.779114000

6 -2.570715000 1.676975000 3.070120000

1 -1.408855000 3.558355000 3.152771000

6 -1.256171000 2.476745000 3.242765000

1 -0.757124000 2.277772000 4.195954000

1 -2.687170000 0.894336000 3.829110000

1 -3.462958000 2.310072000 3.090019000

6 1.632339000 2.101242000 -0.267343000

6 2.991829000 2.261839000 0.057610000

6 0.927622000 3.225037000 -0.731910000

1 3.544962000 1.419865000 0.461042000

1 -0.124952000 3.128473000 -0.983519000

6 3.622223000 3.493117000 -0.098692000

6 1.558448000 4.459395000 -0.885463000

1 4.672652000 3.594574000 0.160912000

1 0.992464000 5.311492000 -1.252328000

6 2.910995000 4.599182000 -0.573329000

1 3.405291000 5.559085000 -0.692526000

6 -2.771291000 0.016000000 -1.050502000

6 -3.468238000 1.234183000 -1.039679000

6 -3.504994000 -1.165149000 -1.251969000

1 -2.918155000 2.161498000 -0.913666000

1 -2.984151000 -2.116956000 -1.274038000

6 -4.852897000 1.270850000 -1.203132000

6 -4.890269000 -1.131464000 -1.402820000

1 -5.369368000 2.226616000 -1.195882000

1 -5.438182000 -2.058994000 -1.543683000

6 -5.570905000 0.087962000 -1.379247000

1 -6.649501000 0.115195000 -1.504338000

6 0.383155000 0.301986000 -2.957597000

8 1.287261000 -0.102040000 -3.653610000

1 0.161779000 1.389152000 -2.881712000

8 1.634945000 3.130004000 -0.914053000

5 -2.725508000 -0.917351000 0.150257000

8 -3.566077000 -1.695866000 0.935871000

6 -4.707150000 -2.052518000 0.145658000

6 -4.637469000 -1.111895000 -1.077094000

8 -3.286810000 -0.638563000 -1.086178000

1 -5.619432000 -1.921884000 0.736032000

1 -4.631845000 -3.109290000 -0.142600000

1 -5.316901000 -0.255949000 -0.976304000

1 -4.859280000 -1.619710000 -2.020928000

6 2.698239000 -0.491078000 0.003572000

6 3.317647000 0.171831000 -1.076870000

6 3.507734000 -1.297673000 0.825870000

1 2.717111000 0.784657000 -1.741440000

1 3.060414000 -1.823179000 1.661846000

6 4.684335000 0.031976000 -1.320038000

6 4.875560000 -1.421124000 0.591530000

1 5.131764000 0.544886000 -2.167199000

1 5.477914000 -2.038827000 1.252204000

6 5.472878000 -0.760016000 -0.484723000

1 6.538103000 -0.863715000 -0.669852000

6 -1.690451000 2.010672000 -0.007072000

6 -2.804675000 2.162892000 0.841363000

6 -1.483488000 2.975932000 -1.010128000

1 -2.986485000 1.428693000 1.620357000

1 -0.646874000 2.865468000 -1.689528000

6 -3.663314000 3.252046000 0.710473000

6 -2.353832000 4.056229000 -1.149693000

1 -4.507103000 3.357212000 1.386943000

1 -2.184091000 4.782094000 -1.940295000

6 -3.442839000 4.203369000 -0.288235000

1 -4.117657000 5.047692000 -0.398112000

E3 (ethene, Ph) TSE3-F3 (ethene, Ph)

Atomic number, x, y, z (Å) Atomic number, x, y, z (Å)

6 0.602155000 0.920212000 0.289818000

6 -0.762798000 0.825380000 0.247844000

6 1.270793000 -0.368127000 0.673748000

6 -1.284608000 -0.483122000 0.769697000

6 0.172319000 -3.956214000 -0.743278000

6 1.231766000 -3.171454000 -1.280649000

6 -1.054842000 -3.333390000 -1.066003000

6 0.652930000 -2.080785000 -1.997697000

6 -0.758672000 -2.159480000 -1.848534000

27 0.075831000 -1.821915000 0.030051000

6 0.715158000 -1.080246000 1.906181000

6 -0.714446000 -0.637139000 2.206179000

1 0.290987000 -4.833943000 -0.120329000

1 2.289494000 -3.364487000 -1.167467000

1 -2.039828000 -3.677928000 -0.784696000

1 1.196033000 -1.301456000 -2.513023000

1 -1.490918000 -1.469235000 -2.241496000

1 0.611742000 -2.213559000 1.651203000

1 1.404278000 -1.153273000 2.752612000

1 -1.246165000 -1.408493000 2.769397000

1 -0.747493000 0.297211000 2.782100000

5 -2.711715000 -0.987440000 0.491442000

8 -3.441510000 -1.732041000 1.408623000

6 -4.647455000 -2.166283000 0.770301000

6 -4.731693000 -1.315195000 -0.516411000

8 -3.407319000 -0.802434000 -0.693486000

1 -5.497252000 -2.010815000 1.442468000

1 -4.575091000 -3.240011000 0.551815000

1 -5.429849000 -0.475482000 -0.409632000

1 -5.024769000 -1.897313000 -1.395951000

5 1.440507000 2.232825000 0.229709000

5 -0.960000000 1.456000000 -0.019000000

5 3.376000000 -1.364000000 -0.741000000

6 -0.170000000 0.201000000 -0.527000000

6 1.244000000 0.209000000 -0.566000000

6 -0.824000000 -1.068000000 -0.735000000

6 1.898000000 -1.009000000 -0.997000000

6 -4.239000000 -2.569000000 0.028000000

6 -0.138000000 -2.184000000 -1.477000000

6 1.160000000 -1.740000000 -2.131000000

6 5.305000000 -2.574000000 -0.887000000

6 5.508000000 -1.374000000 0.067000000

6 -2.297000000 2.769000000 1.265000000

6 -4.566000000 -0.398000000 -0.963000000

6 -2.858000000 -2.400000000 -0.058000000

6 -3.183000000 -0.230000000 -1.049000000

6 -2.301000000 -1.220000000 -0.581000000

6 3.468000000 3.707000000 0.594000000

6 2.475000000 3.206000000 1.437000000

6 3.742000000 3.055000000 -0.611000000

6 1.753000000 2.067000000 1.075000000

6 3.030000000 1.912000000 -0.966000000

6 2.016000000 1.404000000 -0.136000000

6 -1.753000000 3.582000000 0.069000000

6 -5.102000000 -1.566000000 -0.419000000

1 1.738000000 -2.602000000 -2.471000000

1 0.973000000 -1.090000000 -2.997000000

1 5.302000000 -3.532000000 -0.351000000

1 6.061000000 -2.625000000 -1.677000000

1 5.901000000 -1.668000000 1.045000000

1 6.178000000 -0.617000000 -0.359000000

1 0.188000000 -3.013000000 -0.707000000

8 1.499049000 3.121051000 -0.824485000

6 2.319010000 4.230478000 -0.425301000

1 1.676418000 5.102044000 -0.253131000

1 3.022946000 4.470014000 -1.227962000

6 3.015628000 3.748922000 0.867416000

1 3.003351000 4.498750000 1.664158000

1 4.053810000 3.443619000 0.689494000

8 2.259694000 2.601539000 1.275482000

6 -1.692251000 1.937509000 -0.072760000

6 -2.816592000 2.176243000 0.741218000

6 -1.506916000 2.758658000 -1.198869000

1 -2.982553000 1.552681000 1.615415000

1 -0.658130000 2.582713000 -1.848345000

6 -3.705438000 3.210404000 0.456783000

6 -2.403944000 3.786922000 -1.489094000

1 -4.557090000 3.383402000 1.109384000

1 -2.244727000 4.402839000 -2.370230000

6 -3.504214000 4.021218000 -0.663022000

1 -4.201412000 4.822470000 -0.891786000

6 2.710454000 -0.560973000 0.343636000

6 3.559065000 -1.399489000 1.093794000

6 3.276126000 0.072807000 -0.783939000

1 3.179324000 -1.918888000 1.967472000

1 2.652388000 0.707489000 -1.405775000

6 4.897111000 -1.583787000 0.746079000

6 4.613062000 -0.108283000 -1.130588000

1 5.521113000 -2.233214000 1.354439000

1 5.010748000 0.396971000 -2.006895000

6 5.437041000 -0.938294000 -0.367078000

1 6.479422000 -1.081202000 -0.636254000

1 -3.369000000 2.556000000 1.171000000

1 -2.119000000 3.253000000 2.230000000

1 -2.539000000 4.084000000 -0.503000000

1 -1.011000000 4.327000000 0.376000000

1 3.243000000 1.411000000 -1.906000000

1 0.999000000 1.672000000 1.747000000

1 4.511000000 3.439000000 -1.275000000

1 2.267000000 3.696000000 2.384000000

1 4.027000000 4.595000000 0.875000000

1 -2.787000000 0.667000000 -1.516000000

1 -2.199000000 -3.183000000 0.302000000

1 -5.225000000 0.381000000 -1.337000000

1 -4.642000000 -3.487000000 0.447000000

1 -0.835000000 -2.750000000 -2.103000000

1 -6.178000000 -1.698000000 -0.353000000

8 -1.576000000 1.528000000 1.211000000

8 4.202000000 -0.810000000 0.221000000

8 4.015000000 -2.357000000 -1.468000000

8 -1.106000000 2.604000000 -0.762000000

27 0.692000000 -1.838000000 0.505000000

6 1.733000000 -1.444000000 2.441000000

6 0.363000000 -1.340000000 2.708000000

6 1.998000000 -2.803000000 2.004000000

6 -0.231000000 -2.622000000 2.410000000

6 0.802000000 -3.549000000 2.114000000

1 2.473000000 -0.658000000 2.498000000

1 -0.180000000 -0.451000000 2.997000000

1 2.976000000 -3.197000000 1.762000000

1 -1.282000000 -2.855000000 2.522000000

1 0.673000000 -4.595000000 1.866000000

F3 (ethene, Ph)

Atomic number, x, y, z (Å)

6 1.319306000 -0.901324000 -1.045296000

6 0.666919000 -1.658555000 -2.201194000

6 0.666919000 -1.658555000 -2.201194000

6 0.773442000 0.384605000 -0.683892000

27 0.039837000 -0.951084000 0.601624000

6 -0.859407000 -1.693456000 -2.052885000

6 -0.670557000 0.456415000 -0.636917000

6 -1.345136000 -0.786157000 -0.922280000

1 1.074076000 -2.671572000 -2.252292000

1 0.948375000 -1.174209000 -3.147882000

1 -1.203946000 -2.713037000 -1.847186000

1 -1.361048000 -1.394345000 -2.986152000

6 -1.102880000 -1.489786000 2.297947000

6 -0.174044000 -0.501281000 2.731668000

6 -0.369449000 -2.622685000 1.815833000

6 1.132094000 -0.979684000 2.459452000

6 1.011227000 -2.293606000 1.896802000

1 -2.179337000 -1.397893000 2.323213000

1 -0.438233000 0.476927000 3.107698000

1 -0.784866000 -3.549249000 1.445527000

1 2.059640000 -0.443061000 2.595959000

1 1.832233000 -2.924413000 1.586641000

5 2.774129000 -1.301042000 -0.696166000

8 3.419260000 -2.331366000 -1.359209000

6 4.685963000 -2.550392000 -0.728569000

1 5.467768000 -2.626571000 -1.490855000

1 4.653165000 -3.496982000 -0.174325000

6 4.870029000 -1.331730000 0.204617000

1 5.568144000 -0.594082000 -0.210510000

1 5.217892000 -1.608317000 1.204961000

8 3.566930000 -0.744779000 0.292446000

5 -1.402169000 1.760812000 -0.162618000

8 -1.932270000 1.965882000 1.090911000

6 -2.637908000 3.218113000 1.068372000

1 -2.381244000 3.796885000 1.960383000

1 -3.714746000 3.013519000 1.080410000

6 -2.182433000 3.894482000 -0.244149000

1 -1.427747000 4.670484000 -0.072420000

1 -3.010230000 4.329884000 -0.811383000

8 -1.585912000 2.832534000 -1.005456000

6 -2.829940000 -0.898318000 -0.716868000

6 -3.709470000 0.106252000 -1.155440000

6 -3.395519000 -2.067805000 -0.179952000

1 -3.310966000 0.997866000 -1.630687000

1 -2.736458000 -2.866932000 0.144128000

6 -5.093188000 -0.033116000 -1.020891000

6 -4.775520000 -2.212399000 -0.047561000

1 -5.748668000 0.760934000 -1.369020000

1 -5.182239000 -3.124833000 0.380407000

6 -5.633412000 -1.190224000 -0.461315000

1 -6.709068000 -1.300719000 -0.357699000

6 1.612685000 1.579957000 -0.371835000

6 2.586346000 1.981046000 -1.300435000

6 1.438242000 2.358894000 0.783044000

1 2.727836000 1.393245000 -2.203026000

1 0.708607000 2.052167000 1.524612000

6 3.355932000 3.124120000 -1.087440000

6 2.208734000 3.501953000 0.998735000

1 4.099951000 3.417161000 -1.823184000

1 2.065071000 4.083505000 1.905643000

6 3.170403000 3.890766000 0.064363000

1 3.771835000 4.779390000 0.234098000