14
phenylacetylene; E = -308.295298606 a.u.
C        2.022494000     -0.000225000     -0.000045000
C        3.230630000      0.000127000      0.000131000
H        4.300009000      0.000059000      0.000094000
C        0.586818000     -0.000103000     -0.000025000
C       -0.119658000     -1.211854000     -0.000018000
C       -0.119464000      1.211759000     -0.000018000
C       -1.510110000     -1.206695000     -0.000011000
H        0.425823000     -2.150101000     -0.000017000
C       -1.509919000      1.206823000     -0.000010000
H        0.426165000      2.149920000     -0.000017000
C       -2.207344000      0.000120000     -0.000010000
H       -2.049969000     -2.148415000     -0.000007000
H       -2.049626000      2.148630000     -0.000006000
H       -3.293091000      0.000205000     -0.000007000
74
1a (cation of the experimental species 1a); E = -1894.65896590 a.u.
Pt       0.010178000     -0.002665000     -0.025692000
P       -2.110750000      0.946967000      0.043635000
C       -3.263237000     -0.465782000     -0.082312000
C       -2.604301000     -1.702904000     -0.150564000
C       -3.366846000     -2.877330000     -0.112585000
H       -2.862590000     -3.839339000     -0.152381000
C       -4.749839000     -2.815898000     -0.040307000
H       -5.334611000     -3.730717000     -0.007645000
C       -5.395290000     -1.580889000     -0.029639000
H       -6.480658000     -1.541916000      0.001630000
C       -4.674722000     -0.386910000     -0.057381000
C       -1.103800000     -1.780764000     -0.328896000
H       -0.921896000     -2.047744000     -1.383363000
H       -0.723335000     -2.632267000      0.244590000
C       -5.444893000      0.910333000     -0.123220000
H       -6.502337000      0.736333000      0.089137000
H       -5.379690000      1.347041000     -1.125918000
H       -5.089580000      1.665631000      0.580940000
C       -2.483967000      1.686836000      1.711147000
H       -3.573776000      1.747809000      1.778020000
C       -1.995742000      0.727489000      2.802473000
H       -0.901269000      0.678806000      2.820988000
H       -2.381830000     -0.286699000      2.661884000
H       -2.336696000      1.084376000      3.779922000
C       -1.914336000      3.090728000      1.913391000
H       -2.160803000      3.432602000      2.924102000
H       -2.335931000      3.813784000      1.210339000
H       -0.824066000      3.102799000      1.820238000
C       -2.536914000      2.145102000     -1.309596000
H       -3.455220000      2.655523000     -1.001191000
C       -2.792589000      1.371534000     -2.608565000
H       -3.011971000      2.078658000     -3.414861000
H       -3.630558000      0.675072000     -2.529563000
H       -1.903541000      0.798512000     -2.898687000
C       -1.439066000      3.187809000     -1.544202000
H       -0.532771000      2.710726000     -1.932790000
H       -1.175530000      3.747235000     -0.644156000
H       -1.784209000      3.907543000     -2.293486000
P        2.126128000     -0.998193000      0.013031000
C        3.223562000      0.480784000     -0.094421000
C        2.497423000      1.702382000     -0.029716000
C        3.169336000      2.937229000     -0.083721000
H        2.598739000      3.859041000     -0.023270000
C        4.547253000      2.959273000     -0.221856000
H        5.082547000      3.900821000     -0.276318000
C        5.246122000      1.757579000     -0.271142000
H        6.329214000      1.783134000     -0.357189000
C        4.615109000      0.502057000     -0.199718000
C        1.069795000      1.656779000      0.103310000
C        5.484565000     -0.728260000     -0.230822000
H        6.464072000     -0.509283000      0.200863000
H        5.054824000     -1.560411000      0.328449000
H        5.647962000     -1.061905000     -1.261290000
C        2.593199000     -2.072323000     -1.421261000
H        3.680690000     -2.180128000     -1.386158000
C        2.207249000     -1.368823000     -2.725058000
H        1.121408000     -1.247727000     -2.802384000
H        2.667611000     -0.379224000     -2.810043000
H        2.542711000     -1.968763000     -3.576964000
C        1.974080000     -3.468769000     -1.322156000
H        2.250904000     -4.042313000     -2.212812000
H        2.340103000     -4.017170000     -0.450165000
H        0.882468000     -3.427442000     -1.277731000
C        2.572092000     -1.874936000      1.593618000
H        3.419525000     -2.529073000      1.359005000
C        2.986933000     -0.871155000      2.672593000
H        3.153598000     -1.401985000      3.615031000
H        3.907818000     -0.340979000      2.417936000
H        2.198165000     -0.129205000      2.844286000
C        1.403968000     -2.734367000      2.087637000
H        0.550393000     -2.106176000      2.363116000
H        1.065657000     -3.458292000      1.342848000
H        1.719443000     -3.289510000      2.976968000
H        0.649643000      2.658237000      0.229888000
88
1a_phenylacetylene "adduct"; E = -2202.96387974 a.u.
Pt       0.629255000      0.354640000      0.088208000
P       -1.211663000      1.772788000     -0.182547000
P        2.463390000     -1.028628000      0.406354000
C       -0.776106000     -0.907984000      0.635428000
C        2.113053000      1.778468000     -0.394162000
C       -2.455256000      0.891351000      0.866661000
C       -3.668409000      1.350323000      1.386589000
C       -2.069180000     -0.466000000      1.079930000
C       -4.467007000      0.435995000      2.098300000
C       -2.914524000     -1.353885000      1.765413000
C       -4.110949000     -0.893402000      2.289184000
H       -5.411668000      0.790041000      2.501635000
H       -2.610839000     -2.387888000      1.891960000
H       -4.769834000     -1.559957000      2.834486000
C        3.895893000     -0.037145000     -0.168271000
C        3.532820000      1.270801000     -0.541596000
C        5.241737000     -0.459736000     -0.235866000
C        4.522661000      2.137263000     -1.021155000
C        6.196885000      0.439327000     -0.710954000
C        5.843093000      1.725203000     -1.109943000
H        4.244179000      3.146895000     -1.312250000
H        7.234369000      0.122448000     -0.772472000
H        6.603985000      2.406366000     -1.479906000
H        1.852690000      2.350142000     -1.295942000
H        2.112878000      2.524472000      0.417810000
C        5.706515000     -1.841021000      0.144997000
H        6.769617000     -1.827584000      0.398654000
H        5.167528000     -2.249551000      1.000796000
H        5.582281000     -2.537042000     -0.691418000
C       -4.170186000      2.761856000      1.255406000
H       -3.985392000      3.172869000      0.263357000
H       -5.245929000      2.803894000      1.440140000
H       -3.685354000      3.414987000      1.988090000
C        2.259884000     -2.588724000     -0.597678000
H        1.172517000     -2.728757000     -0.571813000
C        2.737279000     -1.487955000      2.182300000
H        3.541537000     -2.230059000      2.208361000
C       -1.868928000      1.705368000     -1.915254000
H       -1.899455000      0.622756000     -2.090173000
C       -0.810495000      3.502397000      0.356373000
H        0.165311000      3.616502000     -0.132509000
H       -0.657552000     -1.993728000      0.718217000
C       -2.009672000     -2.186977000     -2.048461000
C       -0.921205000     -1.970726000     -2.529362000
H        0.030738000     -1.783000000     -2.978432000
C       -3.301810000     -2.403326000     -1.467750000
C       -4.285785000     -1.410012000     -1.572825000
C       -3.582055000     -3.587869000     -0.772671000
C       -5.529427000     -1.598723000     -0.982161000
H       -4.066795000     -0.496872000     -2.116499000
C       -4.831356000     -3.770412000     -0.189584000
H       -2.819484000     -4.356249000     -0.694198000
C       -5.804461000     -2.777796000     -0.290847000
H       -6.285734000     -0.824242000     -1.061627000
H       -5.045156000     -4.690492000      0.345111000
H       -6.776804000     -2.922576000      0.169439000
C        2.662107000     -2.310520000     -2.049549000
H        2.340918000     -3.139141000     -2.688827000
H        2.208664000     -1.389209000     -2.430280000
H        3.747267000     -2.208718000     -2.147136000
C        2.893533000     -3.874416000     -0.063728000
H        2.542013000     -4.713794000     -0.673498000
H        3.982390000     -3.859421000     -0.124840000
H        2.612102000     -4.082731000      0.971845000
C        1.477103000     -2.118239000      2.784996000
H        1.707278000     -2.518110000      3.777550000
H        0.687208000     -1.368486000      2.900064000
H        1.083393000     -2.939218000      2.177904000
C        3.170568000     -0.255566000      2.979897000
H        2.408241000      0.530661000      2.927630000
H        3.304689000     -0.525184000      4.032469000
H        4.113980000      0.158165000      2.613678000
C       -0.839492000      2.306041000     -2.878890000
H       -0.685825000      3.375103000     -2.699687000
H        0.127072000      1.800515000     -2.796221000
H       -1.196782000      2.188317000     -3.906793000
C       -3.275884000      2.258263000     -2.144263000
H       -3.564605000      2.061298000     -3.182196000
H       -4.013697000      1.772436000     -1.499885000
H       -3.333429000      3.338041000     -1.984918000
C       -0.569917000      3.511252000      1.869798000
H       -0.154395000      4.478995000      2.166934000
H       -1.500420000      3.359429000      2.424530000
H        0.138292000      2.733411000      2.173892000
C       -1.664892000      4.681819000     -0.108039000
H       -1.126491000      5.605003000      0.132637000
H       -1.827443000      4.671951000     -1.187984000
H       -2.632610000      4.731253000      0.391380000
88
TS1; E = -2202.95195445 a.u.
Pt       0.684562000      0.302676000      0.013138000
P       -1.138335000      1.752332000     -0.151534000
P        2.503825000     -1.091853000      0.334053000
C       -0.801809000     -1.068933000      0.339001000
C        2.183926000      1.762574000     -0.196139000
C       -2.426710000      0.790354000      0.765504000
C       -3.627585000      1.251218000      1.322892000
C       -2.062382000     -0.574379000      0.919252000
C       -4.420374000      0.345996000      2.047262000
C       -2.882691000     -1.445264000      1.642751000
C       -4.056239000     -0.979853000      2.222297000
H       -5.346647000      0.708079000      2.484562000
H       -2.591260000     -2.485624000      1.749677000
H       -4.691113000     -1.649547000      2.792949000
C        3.944613000     -0.083145000     -0.193023000
C        3.585343000      1.253212000     -0.459149000
C        5.284840000     -0.505843000     -0.319855000
C        4.565765000      2.139936000     -0.919350000
C        6.232443000      0.412643000     -0.774514000
C        5.877254000      1.721539000     -1.086396000
H        4.289972000      3.169722000     -1.131594000
H        7.264634000      0.092555000     -0.887847000
H        6.630719000      2.416821000     -1.445203000
H        1.933931000      2.500824000     -0.970381000
H        2.216660000      2.334718000      0.745642000
C        5.752537000     -1.904775000     -0.016593000
H        6.819016000     -1.904408000      0.223267000
H        5.223276000     -2.350738000      0.827202000
H        5.616455000     -2.558496000     -0.884524000
C       -4.117513000      2.671016000      1.231850000
H       -3.798198000      3.164581000      0.316386000
H       -5.209816000      2.697824000      1.263476000
H       -3.751841000      3.260745000      2.079257000
C        2.331837000     -2.664304000     -0.655525000
H        1.252896000     -2.842156000     -0.574504000
C        2.751773000     -1.566513000      2.109814000
H        3.570157000     -2.293770000      2.139254000
C       -1.718281000      1.948893000     -1.905844000
H       -1.749019000      0.904468000     -2.239688000
C       -0.729828000      3.392130000      0.629697000
H        0.270016000      3.541817000      0.205394000
H       -0.619527000     -2.109185000      0.614369000
C       -2.248035000     -1.959911000     -1.608645000
C       -1.058779000     -1.651014000     -1.653668000
H       -0.109051000     -1.546571000     -2.138717000
C       -3.612004000     -2.187902000     -1.324583000
C       -4.532401000     -1.135349000     -1.474499000
C       -4.029566000     -3.426052000     -0.803481000
C       -5.852307000     -1.320192000     -1.091764000
H       -4.196639000     -0.187803000     -1.881460000
C       -5.353366000     -3.598784000     -0.427944000
H       -3.308518000     -4.228796000     -0.690308000
C       -6.260195000     -2.547053000     -0.566349000
H       -6.565834000     -0.510009000     -1.197755000
H       -5.681165000     -4.549441000     -0.021242000
H       -7.294015000     -2.686026000     -0.266265000
C        2.654866000     -2.378868000     -2.125241000
H        2.348861000     -3.226469000     -2.746928000
H        2.141170000     -1.483681000     -2.492861000
H        3.728333000     -2.222702000     -2.269723000
C        3.019198000     -3.936304000     -0.153072000
H        2.604663000     -4.792309000     -0.696585000
H        4.094712000     -3.928531000     -0.330158000
H        2.848953000     -4.114257000      0.912100000
C        1.486889000     -2.224511000      2.671580000
H        1.686660000     -2.606498000      3.677923000
H        0.672821000     -1.495477000      2.741558000
H        1.140292000     -3.063646000      2.059736000
C        3.147897000     -0.340635000      2.935973000
H        2.367293000      0.427361000      2.894101000
H        3.282113000     -0.628518000      3.983810000
H        4.083282000      0.103683000      2.584982000
C       -0.640241000      2.668455000     -2.724385000
H       -0.516455000      3.709984000     -2.410950000
H        0.328741000      2.167948000     -2.638107000
H       -0.926822000      2.672401000     -3.780947000
C       -3.108767000      2.543418000     -2.127313000
H       -3.360136000      2.464747000     -3.190514000
H       -3.876434000      2.004424000     -1.565584000
H       -3.159049000      3.600662000     -1.854340000
C       -0.561851000      3.199732000      2.140702000
H       -0.107764000      4.095963000      2.575196000
H       -1.526569000      3.039056000      2.631814000
H        0.084868000      2.347318000      2.373549000
C       -1.528083000      4.654081000      0.296168000
H       -0.951460000      5.519422000      0.641194000
H       -1.687679000      4.778948000     -0.776797000
H       -2.494694000      4.690975000      0.798596000
88
A; E = -2202.97252321 a.u.
Pt       0.672937000      0.278391000      0.106820000
P       -1.240492000      1.564531000     -0.166267000
P        2.644859000     -0.857229000      0.521247000
C       -0.721543000     -1.056863000      1.048993000
C        1.999519000      1.639775000     -0.798816000
C       -2.370365000      0.892574000      1.134893000
C       -3.541300000      1.479696000      1.658198000
C       -1.923981000     -0.347362000      1.642717000
C       -4.220389000      0.825111000      2.690860000
C       -2.627419000     -0.968645000      2.677075000
C       -3.767490000     -0.381687000      3.207866000
H       -5.115296000      1.284223000      3.101979000
H       -2.271099000     -1.921303000      3.060644000
H       -4.304812000     -0.863289000      4.019461000
C        3.846154000     -0.103723000     -0.650309000
C        3.317931000      1.056906000     -1.255128000
C        5.151295000     -0.538284000     -0.956521000
C        4.067506000      1.709788000     -2.239228000
C        5.871457000      0.148529000     -1.937541000
C        5.329069000      1.250168000     -2.590324000
H        3.655733000      2.595626000     -2.716115000
H        6.872635000     -0.191145000     -2.189694000
H        5.902328000      1.761660000     -3.358385000
H        1.546249000      2.170742000     -1.645270000
H        2.231034000      2.422352000     -0.056735000
C        5.818034000     -1.716610000     -0.296867000
H        6.901712000     -1.573387000     -0.276050000
H        5.483647000     -1.865754000      0.730721000
H        5.625925000     -2.640213000     -0.853557000
C       -4.088004000      2.807630000      1.208585000
H       -3.917713000      2.994496000      0.150134000
H       -5.164956000      2.858190000      1.388762000
H       -3.624961000      3.624156000      1.772803000
C        2.458099000     -2.698823000      0.301097000
H        1.491014000     -2.846479000      0.797942000
C        3.298786000     -0.585138000      2.237438000
H        4.225694000     -1.163495000      2.323689000
C       -2.014727000      1.255559000     -1.829495000
H       -1.926089000      0.165021000     -1.881114000
C       -0.839707000      3.370690000      0.056921000
H        0.081506000      3.418484000     -0.535426000
H       -0.212193000     -1.620894000      1.838811000
C       -2.335434000     -2.245832000     -0.457145000
C       -1.159439000     -2.095687000      0.055796000
H       -0.431193000     -2.846612000     -0.262995000
C       -3.588029000     -2.391667000     -0.995831000
C       -3.903743000     -1.838487000     -2.269750000
C       -4.587887000     -3.085946000     -0.254516000
C       -5.178453000     -1.976875000     -2.775762000
H       -3.128903000     -1.327607000     -2.830219000
C       -5.864208000     -3.193710000     -0.767057000
H       -4.329463000     -3.505635000      0.711599000
C       -6.151675000     -2.643584000     -2.021435000
H       -5.430184000     -1.566192000     -3.746644000
H       -6.639400000     -3.705745000     -0.208790000
H       -7.155742000     -2.739405000     -2.423046000
C        2.286523000     -3.015649000     -1.187242000
H        1.977636000     -4.058088000     -1.318170000
H        1.532107000     -2.373149000     -1.654913000
H        3.227826000     -2.873795000     -1.728009000
C        3.431376000     -3.664697000      0.982244000
H        2.961712000     -4.653237000      1.028671000
H        4.364628000     -3.775239000      0.430723000
H        3.672313000     -3.371396000      2.007824000
C        2.297184000     -1.086742000      3.282478000
H        2.729885000     -0.988297000      4.283584000
H        1.377053000     -0.493233000      3.252477000
H        2.030297000     -2.138350000      3.138448000
C        3.625982000      0.893689000      2.458596000
H        2.722716000      1.508702000      2.385113000
H        4.049287000      1.031673000      3.459162000
H        4.353437000      1.265546000      1.731476000
C       -1.135441000      1.826126000     -2.948497000
H       -1.089229000      2.919197000     -2.922095000
H       -0.114989000      1.437640000     -2.891473000
H       -1.552122000      1.536455000     -3.918969000
C       -3.489185000      1.611187000     -2.012291000
H       -3.832809000      1.226494000     -2.979291000
H       -4.116594000      1.160757000     -1.237799000
H       -3.656754000      2.691771000     -2.014499000
C       -0.455819000      3.621945000      1.518930000
H       -0.023455000      4.622773000      1.621040000
H       -1.329709000      3.562929000      2.175979000
H        0.283748000      2.896008000      1.873003000
C       -1.760381000      4.466478000     -0.487723000
H       -1.177090000      5.389335000     -0.579959000
H       -2.159843000      4.233823000     -1.477248000
H       -2.595890000      4.680849000      0.178520000
88
TS(A->A'); E = -2202.96206807 a.u.
Pt       0.696121000      0.399227000      0.015231000
P       -0.875111000      2.096684000     -0.293494000
P        2.234207000     -1.273353000      0.373019000
C       -1.099395000     -0.775252000      0.203658000
C        2.409625000      1.595702000     -0.138468000
C       -2.334636000      1.414829000      0.614785000
C       -3.435915000      2.114284000      1.141175000
C       -2.214379000      0.020379000      0.839879000
C       -4.356214000      1.421598000      1.939811000
C       -3.143225000     -0.628309000      1.656956000
C       -4.203279000      0.072533000      2.219934000
H       -5.196907000      1.967076000      2.359628000
H       -3.031236000     -1.692302000      1.845221000
H       -4.916529000     -0.436926000      2.860732000
C        3.838951000     -0.520270000     -0.113472000
C        3.718632000      0.863283000     -0.351302000
C        5.092706000     -1.159117000     -0.221211000
C        4.851287000      1.585636000     -0.746481000
C        6.197871000     -0.400857000     -0.610348000
C        6.080444000      0.959053000     -0.882048000
H        4.756712000      2.651988000     -0.935866000
H        7.163828000     -0.889121000     -0.705968000
H        6.953814000      1.527489000     -1.188861000
H        2.308694000      2.347631000     -0.933481000
H        2.501095000      2.173403000      0.796039000
C        5.305731000     -2.629079000      0.025841000
H        6.358241000     -2.828989000      0.242254000
H        4.717986000     -3.006179000      0.864392000
H        5.039586000     -3.212623000     -0.861496000
C       -3.676219000      3.586842000      0.941934000
H       -3.298724000      3.946897000     -0.013127000
H       -4.747254000      3.802629000      0.980946000
H       -3.199114000      4.169650000      1.736811000
C        1.798761000     -2.775407000     -0.647628000
H        0.706582000     -2.772422000     -0.548879000
C        2.385228000     -1.819976000      2.140517000
H        3.096074000     -2.653049000      2.163348000
C       -1.349071000      2.285115000     -2.083158000
H       -1.518957000      1.241794000     -2.375501000
C       -0.228464000      3.705486000      0.388382000
H        0.787433000      3.660375000     -0.022101000
H       -0.955091000     -1.696238000      0.771716000
C       -2.496750000     -1.914474000     -1.280069000
C       -1.428494000     -1.224351000     -1.291492000
H       -0.800069000     -0.964642000     -2.134763000
C       -3.697508000     -2.549977000     -1.034238000
C       -4.887981000     -1.778673000     -1.007225000
C       -3.731234000     -3.939614000     -0.753120000
C       -6.086788000     -2.396760000     -0.704980000
H       -4.836267000     -0.715528000     -1.215842000
C       -4.939556000     -4.538405000     -0.457894000
H       -2.808138000     -4.508822000     -0.772947000
C       -6.108353000     -3.767870000     -0.435186000
H       -7.005907000     -1.822719000     -0.676654000
H       -4.985939000     -5.599777000     -0.242195000
H       -7.053751000     -4.248024000     -0.202494000
C        2.134358000     -2.504773000     -2.117070000
H        1.709871000     -3.291897000     -2.748988000
H        1.732797000     -1.543280000     -2.455704000
H        3.217330000     -2.489696000     -2.277847000
C        2.273099000     -4.157344000     -0.193615000
H        1.711539000     -4.917196000     -0.748361000
H        3.331194000     -4.324849000     -0.395285000
H        2.096069000     -4.334458000      0.870670000
C        1.034220000     -2.308170000      2.673849000
H        1.166469000     -2.736930000      3.672743000
H        0.326486000     -1.476377000      2.752691000
H        0.584706000     -3.078461000      2.038921000
C        2.933807000     -0.680785000      3.003104000
H        2.259203000      0.182680000      2.982413000
H        3.022559000     -1.015175000      4.042095000
H        3.921829000     -0.352322000      2.668834000
C       -0.154397000      2.800810000     -2.893578000
H        0.089410000      3.838723000     -2.645688000
H        0.738450000      2.191268000     -2.724874000
H       -0.392355000      2.763959000     -3.961690000
C       -2.636983000      3.049262000     -2.389279000
H       -2.848537000      2.973454000     -3.461525000
H       -3.492123000      2.627734000     -1.853128000
H       -2.560180000      4.111900000     -2.144431000
C       -0.103939000      3.599133000      1.911668000
H        0.476103000      4.446632000      2.291097000
H       -1.083794000      3.618121000      2.397988000
H        0.406897000      2.678399000      2.211681000
C       -0.801842000      5.054086000     -0.052067000
H       -0.091403000      5.834892000      0.241122000
H       -0.929569000      5.121575000     -1.134563000
H       -1.753528000      5.288660000      0.424636000
88
A' (rotamer of A); E = -2202.96965109 a.u.
Pt       0.145953000     -0.718785000      0.004477000
P        2.426283000     -0.887777000     -0.443390000
P       -2.088185000     -0.642176000      0.570593000
C        0.679513000      1.321838000      0.392198000
C       -0.291939000     -2.752464000     -0.320156000
C        3.121403000      0.554244000      0.480385000
C        4.457763000      0.777307000      0.869845000
C        2.125612000      1.492565000      0.833593000
C        4.760497000      1.918980000      1.620357000
C        2.467669000      2.621415000      1.580568000
C        3.779351000      2.831047000      1.984176000
H        5.789680000      2.082676000      1.927880000
H        1.692530000      3.336671000      1.844252000
H        4.039198000      3.705268000      2.573693000
C       -2.771585000     -2.238122000     -0.034658000
C       -1.755095000     -3.109902000     -0.472473000
C       -4.123382000     -2.641385000     -0.062849000
C       -2.111951000     -4.356579000     -1.001077000
C       -4.435060000     -3.895943000     -0.589159000
C       -3.441575000     -4.744304000     -1.068333000
H       -1.329851000     -5.027912000     -1.346784000
H       -5.475589000     -4.207091000     -0.626180000
H       -3.708496000     -5.712706000     -1.481712000
H        0.251036000     -3.162771000     -1.182384000
H        0.088126000     -3.312854000      0.550730000
C       -5.263324000     -1.780797000      0.414588000
H       -6.126331000     -2.400763000      0.671236000
H       -5.004376000     -1.192815000      1.297148000
H       -5.582404000     -1.088351000     -0.371491000
C        5.591603000     -0.166924000      0.572456000
H        5.462691000     -0.693407000     -0.370652000
H        6.537712000      0.378524000      0.523472000
H        5.688008000     -0.915595000      1.366091000
C       -2.933509000      0.829346000     -0.201629000
H       -2.137896000      1.579339000     -0.117921000
C       -2.408183000     -0.564822000      2.397960000
H       -3.488393000     -0.443310000      2.532493000
C        2.803525000     -0.648274000     -2.254639000
H        2.196407000      0.232596000     -2.496034000
C        3.065694000     -2.537490000      0.146468000
H        2.260836000     -3.177492000     -0.232085000
H        0.040472000      1.782630000      1.151061000
C       -0.219605000      3.189435000     -0.916598000
C        0.505541000      2.129275000     -0.894072000
H        1.037295000      1.828266000     -1.795722000
C       -0.924239000      4.367429000     -0.851837000
C       -0.231542000      5.563224000     -0.509180000
C       -2.319739000      4.403677000     -1.123873000
C       -0.926326000      6.752622000     -0.430286000
H        0.834107000      5.515397000     -0.311800000
C       -2.995278000      5.603643000     -1.048059000
H       -2.830050000      3.486090000     -1.392104000
C       -2.299423000      6.767818000     -0.700053000
H       -0.413755000      7.670938000     -0.167796000
H       -4.058461000      5.648644000     -1.254553000
H       -2.838711000      7.708020000     -0.639554000
C       -3.155800000      0.557690000     -1.692079000
H       -3.485826000      1.470186000     -2.200336000
H       -2.238237000      0.210140000     -2.179272000
H       -3.926943000     -0.204326000     -1.843637000
C       -4.167222000      1.435926000      0.469765000
H       -4.362526000      2.414049000      0.015288000
H       -5.064058000      0.832141000      0.333559000
H       -4.023782000      1.600214000      1.541244000
C       -1.695353000      0.638780000      3.022045000
H       -1.989961000      0.739094000      4.071818000
H       -0.609521000      0.502954000      2.986606000
H       -1.938070000      1.579334000      2.516911000
C       -1.971084000     -1.867284000      3.072452000
H       -0.901569000     -2.047170000      2.916340000
H       -2.148213000     -1.800617000      4.151082000
H       -2.521846000     -2.731541000      2.691466000
C        2.239430000     -1.818870000     -3.068220000
H        2.754368000     -2.758939000     -2.847044000
H        1.171722000     -1.961037000     -2.878947000
H        2.369779000     -1.615343000     -4.136123000
C        4.244628000     -0.314111000     -2.642112000
H        4.277170000     -0.079736000     -3.711857000
H        4.617700000      0.560161000     -2.101627000
H        4.928448000     -1.149752000     -2.470992000
C        3.003849000     -2.583522000      1.676780000
H        3.182550000     -3.607583000      2.020354000
H        3.766068000     -1.939547000      2.126561000
H        2.026192000     -2.265549000      2.053649000
C        4.369340000     -3.135874000     -0.387872000
H        4.359035000     -4.211521000     -0.179531000
H        4.478937000     -3.015912000     -1.467632000
H        5.253803000     -2.722747000      0.097084000
88
B; E = -2202.98907423 a.u.
Pt       0.422934000     -0.505772000     -0.016924000
P       -1.259436000     -2.146626000      0.247145000
P        2.165273000      1.035530000     -0.120927000
C       -1.579211000      0.852480000     -0.410862000
C        1.944664000     -1.867611000     -0.102280000
C       -2.799198000     -1.424004000     -0.480965000
C       -3.973909000     -2.145435000     -0.788212000
C       -2.776487000     -0.025460000     -0.695130000
C       -5.074739000     -1.463303000     -1.316326000
C       -3.898923000      0.618742000     -1.216826000
C       -5.044541000     -0.095931000     -1.534948000
H       -5.972326000     -2.027478000     -1.553233000
H       -3.875073000      1.690662000     -1.375489000
H       -5.910868000      0.412787000     -1.945778000
C        3.662415000      0.003601000     -0.306139000
C        3.368024000     -1.356417000     -0.130315000
C        4.996225000      0.425008000     -0.522234000
C        4.408658000     -2.287974000     -0.052540000
C        6.006029000     -0.534904000     -0.450370000
C        5.723047000     -1.874983000     -0.196135000
H        4.175142000     -3.337890000      0.103108000
H        7.035910000     -0.225707000     -0.604830000
H        6.531709000     -2.597228000     -0.135336000
H        1.838866000     -2.585120000      0.719779000
H        1.791503000     -2.429716000     -1.034236000
C        5.393614000      1.826758000     -0.914397000
H        5.148067000      2.009035000     -1.966986000
H        4.905870000      2.600267000     -0.323070000
H        6.472507000      1.959599000     -0.804373000
C       -4.129949000     -3.631805000     -0.612942000
H       -3.584571000     -4.017207000      0.244678000
H       -5.184156000     -3.882578000     -0.472540000
H       -3.783427000     -4.164793000     -1.504322000
C        2.255926000      1.919089000      1.513968000
H        1.269819000      2.395240000      1.578403000
C        2.136503000      2.314648000     -1.455677000
H        3.085734000      2.850486000     -1.386693000
C       -1.570162000     -2.330762000      2.077506000
H       -1.647139000     -1.280242000      2.384406000
C       -0.723151000     -3.755453000     -0.523509000
H        0.324582000     -3.750776000     -0.208427000
H       -0.897447000      0.965079000     -1.266124000
C       -1.765944000      2.086380000      0.435929000
C       -1.095089000      1.188902000      1.080946000
H       -0.700938000      0.848475000      2.027459000
C       -2.391050000      3.393988000      0.411458000
C       -2.657567000      4.065444000      1.611854000
C       -2.677890000      4.013235000     -0.810921000
C       -3.215180000      5.337871000      1.584976000
H       -2.433899000      3.581218000      2.557748000
C       -3.231191000      5.288819000     -0.831648000
H       -2.458102000      3.494507000     -1.739751000
C       -3.501800000      5.950282000      0.364871000
H       -3.426544000      5.853966000      2.516049000
H       -3.448981000      5.768036000     -1.780652000
H       -3.938857000      6.943689000      0.347447000
C        2.372957000      0.898675000      2.651317000
H        2.304667000      1.413241000      3.615060000
H        1.581935000      0.143076000      2.607951000
H        3.336428000      0.379561000      2.614252000
C        3.320191000      3.007056000      1.647705000
H        3.154811000      3.552176000      2.583027000
H        4.323305000      2.573759000      1.696166000
H        3.286719000      3.734459000      0.831249000
C        1.007967000      3.330392000     -1.267695000
H        1.091476000      4.105297000     -2.036648000
H        0.027042000      2.863827000     -1.383021000
H        1.045463000      3.825207000     -0.293341000
C        2.055495000      1.624862000     -2.819615000
H        1.109312000      1.082176000     -2.927772000
H        2.109547000      2.373291000     -3.616494000
H        2.872131000      0.911375000     -2.967999000
C       -0.342428000     -2.933321000      2.770203000
H       -0.166526000     -3.968163000      2.459934000
H        0.564541000     -2.355917000      2.569500000
H       -0.504955000     -2.937264000      3.852776000
C       -2.863169000     -3.020560000      2.513215000
H       -2.974075000     -2.900619000      3.596201000
H       -3.743955000     -2.575257000      2.043236000
H       -2.853703000     -4.093092000      2.302702000
C       -0.739264000     -3.611724000     -2.048708000
H       -0.243824000     -4.475703000     -2.502754000
H       -1.761794000     -3.567009000     -2.435567000
H       -0.213224000     -2.709343000     -2.377408000
C       -1.277097000     -5.107376000     -0.061928000
H       -0.536961000     -5.874662000     -0.312870000
H       -1.441338000     -5.154460000      1.016604000
H       -2.203481000     -5.378862000     -0.566950000
88
TS3; E = -2202.98906257 a.u.
Pt       0.423917000     -0.500087000     -0.003649000
P       -1.257270000     -2.141414000      0.258354000
P        2.166907000      1.041662000     -0.119719000
C       -1.558542000      0.850426000     -0.453688000
C        1.948355000     -1.862251000     -0.089419000
C       -2.782800000     -1.426918000     -0.505191000
C       -3.955186000     -2.149166000     -0.818958000
C       -2.749869000     -0.033223000     -0.746141000
C       -5.042897000     -1.473173000     -1.380943000
C       -3.858943000      0.605106000     -1.302849000
C       -5.001568000     -0.110966000     -1.628183000
H       -5.939012000     -2.037852000     -1.622173000
H       -3.826984000      1.673523000     -1.481882000
H       -5.857653000      0.393055000     -2.065358000
C        3.663322000      0.009948000     -0.314207000
C        3.371145000     -1.349818000     -0.132438000
C        4.995298000      0.431767000     -0.541418000
C        4.413283000     -2.280339000     -0.061119000
C        6.006224000     -0.527367000     -0.475674000
C        5.726173000     -1.867096000     -0.216490000
H        4.181592000     -3.330010000      0.098925000
H        7.034649000     -0.217794000     -0.638813000
H        6.535740000     -2.588774000     -0.160881000
H        1.851027000     -2.572591000      0.740193000
H        1.791170000     -2.434807000     -1.014222000
C        5.389769000      1.833028000     -0.938369000
H        5.136322000      2.014345000     -1.989239000
H        4.907044000      2.607290000     -0.343859000
H        6.469548000      1.965615000     -0.836934000
C       -4.121516000     -3.631037000     -0.617694000
H       -3.580201000     -4.005389000      0.247254000
H       -5.177699000     -3.872024000     -0.474687000
H       -3.777691000     -4.181170000     -1.499709000
C        2.269527000      1.926152000      1.513809000
H        1.283992000      2.402676000      1.585053000
C        2.130116000      2.320580000     -1.454894000
H        3.083260000      2.850360000     -1.395345000
C       -1.593931000     -2.299100000      2.086303000
H       -1.681351000     -1.244071000      2.373940000
C       -0.712437000     -3.760517000     -0.484164000
H        0.332413000     -3.750537000     -0.159848000
H       -0.881068000      0.982761000     -1.307636000
C       -1.761328000      2.067353000      0.409857000
C       -1.071461000      1.182273000      1.052959000
H       -0.685109000      0.856524000      2.008688000
C       -2.411553000      3.363109000      0.409235000
C       -2.692929000      4.005152000      1.622150000
C       -2.702773000      4.003569000     -0.800906000
C       -3.270716000      5.268814000      1.619740000
H       -2.464516000      3.505130000      2.558697000
C       -3.277187000      5.269998000     -0.797298000
H       -2.467946000      3.509699000     -1.739453000
C       -3.562787000      5.901944000      0.411491000
H       -3.492596000      5.762879000      2.560268000
H       -3.498612000      5.765260000     -1.737203000
H       -4.015149000      6.888607000      0.413138000
C        2.394706000      0.906039000      2.650524000
H        2.333836000      1.420899000      3.614597000
H        1.603331000      0.150633000      2.613243000
H        3.357796000      0.386779000      2.606182000
C        3.335308000      3.013547000      1.639672000
H        3.177332000      3.558317000      2.576465000
H        4.338509000      2.579658000      1.680376000
H        3.296285000      3.741347000      0.823784000
C        1.011453000      3.345708000     -1.257359000
H        1.097224000      4.120932000     -2.025759000
H        0.025188000      2.889345000     -1.366381000
H        1.060379000      3.838641000     -0.282555000
C        2.032710000      1.631372000     -2.818108000
H        1.082284000      1.094585000     -2.918912000
H        2.085006000      2.379619000     -3.615279000
H        2.843627000      0.912822000     -2.973449000
C       -0.371175000     -2.881550000      2.804502000
H       -0.186238000     -3.921442000      2.517167000
H        0.534609000     -2.302862000      2.601516000
H       -0.545082000     -2.864593000      3.885174000
C       -2.888730000     -2.989039000      2.516062000
H       -3.012888000     -2.855279000      3.595991000
H       -3.765665000     -2.553561000      2.029951000
H       -2.872243000     -4.064128000      2.319543000
C       -0.715963000     -3.639333000     -2.011320000
H       -0.215731000     -4.509278000     -2.448388000
H       -1.735203000     -3.601642000     -2.407307000
H       -0.188317000     -2.741221000     -2.348916000
C       -1.270184000     -5.105353000     -0.007114000
H       -0.530861000     -5.877070000     -0.246689000
H       -1.435740000     -5.137908000      1.071770000
H       -2.196145000     -5.382064000     -0.510114000
88
C; E = -2203.00538737 a.u.
Pt       0.395394000     -0.321946000      0.094246000
P       -1.427436000     -1.828062000      0.374897000
P        2.326704000      1.024420000     -0.053794000
C       -1.116826000      0.866053000     -0.878944000
C        1.876841000     -1.836323000      0.260297000
C       -2.628742000     -1.203321000     -0.867237000
C       -3.791342000     -1.848661000     -1.334998000
C       -2.244720000      0.034273000     -1.425597000
C       -4.513076000     -1.257254000     -2.377066000
C       -2.973232000      0.580383000     -2.482530000
C       -4.104484000     -0.066828000     -2.960248000
H       -5.404699000     -1.758089000     -2.743512000
H       -2.656528000      1.520996000     -2.921458000
H       -4.670594000      0.361509000     -3.781419000
C        3.704090000     -0.154483000     -0.318614000
C        3.316064000     -1.473686000     -0.031008000
C        5.037793000      0.138525000     -0.694373000
C        4.273154000     -2.493995000     -0.056317000
C        5.956181000     -0.911976000     -0.718086000
C        5.588087000     -2.213624000     -0.389450000
H        3.969890000     -3.511873000      0.174390000
H        6.982504000     -0.703410000     -1.006236000
H        6.329347000     -3.006855000     -0.412100000
H        1.797957000     -2.292365000      1.256705000
H        1.596546000     -2.626652000     -0.446140000
C        5.527975000      1.491785000     -1.148803000
H        5.133285000      1.732059000     -2.141877000
H        5.248773000      2.299563000     -0.472241000
H        6.617755000      1.489302000     -1.224582000
C       -4.296314000     -3.169502000     -0.819791000
H       -4.001513000     -3.362280000      0.208644000
H       -5.388333000     -3.196227000     -0.862224000
H       -3.927240000     -3.992929000     -1.440657000
C        2.592538000      1.847981000      1.591749000
H        1.684652000      2.450269000      1.715056000
C        2.366443000      2.344073000     -1.346148000
H        3.365290000      2.781035000     -1.292690000
C       -2.092126000     -1.595195000      2.093177000
H       -2.170276000     -0.503816000      2.147558000
C       -0.924197000     -3.592652000      0.066435000
H        0.059340000     -3.599395000      0.547977000
H       -0.592298000      1.403182000     -1.671248000
C       -1.467500000      1.721636000      0.313652000
C       -0.592788000      1.154130000      1.123009000
H       -0.317593000      1.264321000      2.169955000
C       -2.470096000      2.778853000      0.468477000
C       -3.066026000      3.011982000      1.714633000
C       -2.835032000      3.574852000     -0.623154000
C       -4.008076000      4.023482000      1.864534000
H       -2.794663000      2.387482000      2.561646000
C       -3.778129000      4.586979000     -0.470696000
H       -2.365241000      3.410133000     -1.588616000
C       -4.368278000      4.811308000      0.771406000
H       -4.470025000      4.192133000      2.832477000
H       -4.052924000      5.201416000     -1.322614000
H       -5.109433000      5.596085000      0.887317000
C        2.637752000      0.800148000      2.708124000
H        2.729519000      1.302891000      3.675921000
H        1.735047000      0.181879000      2.729402000
H        3.500687000      0.136294000      2.591536000
C        3.804031000      2.776498000      1.664598000
H        3.790175000      3.303339000      2.624241000
H        4.739227000      2.210500000      1.613804000
H        3.804184000      3.531497000      0.873338000
C        1.369108000      3.470732000     -1.062650000
H        1.475722000      4.239499000     -1.834798000
H        0.333623000      3.126434000     -1.078748000
H        1.551646000      3.945883000     -0.094663000
C        2.185558000      1.723298000     -2.733331000
H        1.200575000      1.258768000     -2.844918000
H        2.279037000      2.500122000     -3.498743000
H        2.941092000      0.957537000     -2.935447000
C       -1.039630000     -2.043215000      3.114002000
H       -0.870355000     -3.123926000      3.082324000
H       -0.078631000     -1.544382000      2.950102000
H       -1.381269000     -1.790530000      4.122679000
C       -3.482435000     -2.153646000      2.395577000
H       -3.767018000     -1.847224000      3.407958000
H       -4.232646000     -1.754337000      1.707880000
H       -3.517432000     -3.245449000      2.361427000
C       -0.711029000     -3.803955000     -1.436283000
H       -0.184460000     -4.749552000     -1.598891000
H       -1.664387000     -3.852438000     -1.969666000
H       -0.114340000     -3.003694000     -1.886131000
C       -1.702619000     -4.746607000      0.704137000
H       -1.104921000     -5.657410000      0.590312000
H       -1.868164000     -4.598351000      1.773190000
H       -2.664129000     -4.928852000      0.225183000
88
TS4; E = -2202.97585909 a.u.
Pt      -0.191388000      0.158363000     -0.372645000
P        1.299406000     -1.665781000     -0.598613000
P       -2.119773000      0.734109000      0.823764000
C        1.442054000      0.900424000      0.868740000
C       -1.592105000     -0.322868000     -1.883892000
C        2.386511000     -1.461723000      0.867940000
C        3.181706000     -2.459940000      1.462270000
C        2.232612000     -0.205033000      1.496402000
C        3.811912000     -2.172048000      2.678480000
C        2.856211000      0.030819000      2.721416000
C        3.647432000     -0.948184000      3.308724000
H        4.412312000     -2.946434000      3.147118000
H        2.721969000      0.993098000      3.206789000
H        4.132184000     -0.758509000      4.261583000
C       -3.500026000      0.140783000     -0.228147000
C       -3.050827000     -0.354400000     -1.472064000
C       -4.876350000      0.140561000      0.089323000
C       -3.987238000     -0.863521000     -2.377192000
C       -5.774093000     -0.378841000     -0.846776000
C       -5.339497000     -0.878971000     -2.067787000
H       -3.640970000     -1.248320000     -3.333004000
H       -6.833258000     -0.393028000     -0.603869000
H       -6.057860000     -1.280138000     -2.776777000
H       -1.484806000      0.443709000     -2.666871000
H       -1.359245000     -1.272008000     -2.379132000
C       -5.478709000      0.658417000      1.373870000
H       -6.150715000     -0.091262000      1.802608000
H       -4.746547000      0.922089000      2.131966000
H       -6.078905000      1.552363000      1.175072000
C        3.369193000     -3.856194000      0.929395000
H        2.630068000     -4.137090000      0.183335000
H        4.360414000     -3.971542000      0.479491000
H        3.302439000     -4.578192000      1.747910000
C       -2.117694000      2.598591000      0.844278000
H       -1.253611000      2.840333000      1.476578000
C       -2.311450000      0.197899000      2.589665000
H       -3.028892000      0.883550000      3.050511000
C        2.181053000     -2.090255000     -2.205451000
H        2.890240000     -1.266063000     -2.301691000
C        0.007079000     -3.005649000     -0.184634000
H       -0.923774000     -2.544042000     -0.519047000
H        1.265322000      1.701360000      1.587262000
C        1.990962000      1.370398000     -0.435664000
C        1.559421000      0.520785000     -1.399453000
H        1.759202000      0.499092000     -2.462474000
C        2.715511000      2.638427000     -0.629860000
C        2.752108000      3.266270000     -1.882923000
C        3.373668000      3.235286000      0.452555000
C        3.439380000      4.462126000     -2.049113000
H        2.226020000      2.823141000     -2.723611000
C        4.058712000      4.434430000      0.284011000
H        3.359131000      2.749030000      1.423185000
C        4.092115000      5.049780000     -0.965305000
H        3.458028000      4.943627000     -3.021665000
H        4.566626000      4.888738000      1.128899000
H        4.621177000      5.988783000     -1.095171000
C       -1.856776000      3.140841000     -0.566179000
H       -1.832063000      4.234882000     -0.539227000
H       -0.900661000      2.796197000     -0.974155000
H       -2.650317000      2.838692000     -1.258095000
C       -3.362844000      3.248793000      1.446046000
H       -3.209393000      4.331871000      1.494257000
H       -4.242990000      3.064834000      0.823337000
H       -3.574245000      2.902468000      2.460953000
C       -0.979407000      0.358774000      3.328227000
H       -1.135295000      0.167310000      4.394592000
H       -0.231438000     -0.347876000      2.959477000
H       -0.569293000      1.368078000      3.225121000
C       -2.850992000     -1.230007000      2.684586000
H       -2.257068000     -1.920422000      2.081564000
H       -2.806919000     -1.569848000      3.724278000
H       -3.888363000     -1.301814000      2.350602000
C        1.190857000     -2.013824000     -3.377295000
H        0.446033000     -2.812398000     -3.342206000
H        0.655328000     -1.063325000     -3.420119000
H        1.749701000     -2.123664000     -4.311278000
C        3.027996000     -3.363518000     -2.269040000
H        3.447537000     -3.417017000     -3.279101000
H        3.866959000     -3.322175000     -1.575200000
H        2.467151000     -4.282625000     -2.099362000
C       -0.076190000     -3.212659000      1.329520000
H       -0.982134000     -3.784775000      1.552409000
H        0.777220000     -3.783185000      1.704121000
H       -0.123118000     -2.269549000      1.875904000
C        0.123273000     -4.356385000     -0.896601000
H       -0.778478000     -4.927149000     -0.649923000
H        0.166375000     -4.271950000     -1.982594000
H        0.979243000     -4.942387000     -0.553734000
88
3a (enantiomer of the XRD structure); E = -2203.06326756 a.u.
Pt      -0.294055000     -0.009772000     -0.239487000
P        2.993776000      0.028472000     -0.710181000
P       -2.290776000     -0.719530000      0.619366000
C        0.966434000      0.778935000      1.531239000
C       -1.086848000     -0.725939000     -2.014935000
C        2.897468000     -0.798260000      0.907242000
C        3.753414000     -1.849145000      1.289030000
C        1.924436000     -0.304717000      1.819283000
C        3.623764000     -2.399096000      2.567626000
C        1.847750000     -0.874515000      3.094609000
C        2.685166000     -1.915014000      3.466193000
H        4.282248000     -3.213999000      2.853733000
H        1.109489000     -0.494388000      3.794151000
H        2.603867000     -2.349487000      4.457501000
C       -3.351909000     -0.859927000     -0.870006000
C       -2.597914000     -0.784261000     -2.056739000
C       -4.750566000     -1.037167000     -0.917159000
C       -3.257877000     -0.824146000     -3.289119000
C       -5.371229000     -1.080552000     -2.166670000
C       -4.636927000     -0.964232000     -3.343520000
H       -2.678040000     -0.754764000     -4.205888000
H       -6.449514000     -1.203907000     -2.215167000
H       -5.145172000     -0.992581000     -4.302930000
H       -0.723097000     -0.136969000     -2.864965000
H       -0.703461000     -1.745658000     -2.166279000
C       -5.610970000     -1.161772000      0.312004000
H       -5.644768000     -0.225237000      0.875636000
H       -6.637277000     -1.415136000      0.035700000
H       -5.247980000     -1.942553000      0.986362000
C        4.817881000     -2.448364000      0.407148000
H        4.916948000     -1.957593000     -0.557301000
H        5.791982000     -2.390776000      0.901395000
H        4.608206000     -3.506565000      0.223802000
C       -2.927494000      0.550888000      1.829072000
H       -1.995635000      0.834421000      2.329704000
C       -2.285544000     -2.369353000      1.455800000
H       -3.315733000     -2.580050000      1.762287000
C        4.411961000      1.217993000     -0.694202000
H        4.172610000      1.796827000      0.208503000
C        2.895303000     -1.082814000     -2.195585000
H        2.213614000     -0.492094000     -2.820326000
H        0.428946000      1.141367000      2.401219000
C        0.992854000      1.610075000      0.395989000
C        1.516827000      1.016334000     -0.820614000
H        1.509123000      1.620237000     -1.724735000
C        0.323731000      2.941617000      0.400330000
C       -0.266858000      3.460930000     -0.760036000
C        0.262806000      3.688470000      1.581587000
C       -0.918160000      4.688216000     -0.730935000
H       -0.247780000      2.891029000     -1.683877000
C       -0.391510000      4.917094000      1.608644000
H        0.737837000      3.315307000      2.483308000
C       -0.985931000      5.419024000      0.454530000
H       -1.380277000      5.072599000     -1.634736000
H       -0.429826000      5.483493000      2.533887000
H       -1.496826000      6.376440000      0.476175000
C       -3.409235000      1.787120000      1.059441000
H       -3.590645000      2.605994000      1.762642000
H       -2.663155000      2.128397000      0.334042000
H       -4.341100000      1.589818000      0.520466000
C       -3.917297000      0.081353000      2.915435000
H       -3.417642000      0.004791000      3.884711000
H       -4.732370000      0.803425000      3.023859000
H       -4.373197000     -0.888811000      2.715505000
C       -1.388454000     -2.337634000      2.694494000
H       -1.435384000     -3.303043000      3.208581000
H       -0.347158000     -2.157046000      2.411329000
H       -1.687519000     -1.565750000      3.409515000
C       -1.832946000     -3.452928000      0.473379000
H       -0.807082000     -3.269568000      0.134280000
H       -1.855441000     -4.429131000      0.968242000
H       -2.481110000     -3.506108000     -0.406245000
C        4.361217000      2.177303000     -1.890677000
H        4.511008000      1.662568000     -2.843417000
H        3.419680000      2.729112000     -1.939596000
H        5.164934000      2.911499000     -1.781591000
C        5.799602000      0.602499000     -0.505037000
H        6.534722000      1.411838000     -0.461526000
H        5.870789000      0.042178000      0.429756000
H        6.076133000     -0.054639000     -1.333665000
C        2.194971000     -2.402301000     -1.849458000
H        1.883868000     -2.888258000     -2.778757000
H        2.868340000     -3.082190000     -1.322328000
H        1.305642000     -2.248368000     -1.233052000
C        4.171731000     -1.318328000     -3.007744000
H        3.885784000     -1.821812000     -3.936468000
H        4.680642000     -0.391857000     -3.278665000
H        4.884181000     -1.969237000     -2.496391000
88
B_R; E = -2202.99370224 a.u.
Pt       0.110800000     -0.307577000     -0.034985000
P       -2.083682000     -1.058101000      0.457145000
P        2.304605000      0.093822000     -0.704130000
C       -1.250632000      1.345983000     -1.355648000
C        1.054913000     -1.371707000      1.439216000
C       -3.204612000     -0.237001000     -0.770582000
C       -4.543681000     -0.620445000     -1.011879000
C       -2.702688000      0.926550000     -1.403203000
C       -5.355731000      0.190358000     -1.811003000
C       -3.549565000      1.714400000     -2.182525000
C       -4.875788000      1.360103000     -2.377132000
H       -6.384811000     -0.111108000     -1.984178000
H       -3.158270000      2.611133000     -2.652997000
H       -5.523777000      1.982095000     -2.986563000
C        3.236661000     -1.228458000      0.152534000
C        2.445528000     -1.867788000      1.122697000
C        4.552658000     -1.666920000     -0.101774000
C        2.966153000     -2.945673000      1.841414000
C        5.043875000     -2.741038000      0.645346000
C        4.263960000     -3.377340000      1.604740000
H        2.348892000     -3.439863000      2.586763000
H        6.053690000     -3.093184000      0.454694000
H        4.669845000     -4.217008000      2.160945000
H        1.129085000     -0.658173000      2.273817000
H        0.448841000     -2.208258000      1.797835000
C        5.439208000     -1.110880000     -1.186936000
H        5.190093000     -1.567916000     -2.151636000
H        5.355527000     -0.030999000     -1.299978000
H        6.486353000     -1.342868000     -0.977586000
C       -5.167899000     -1.892375000     -0.503548000
H       -4.724037000     -2.246176000      0.420408000
H       -6.235914000     -1.747518000     -0.322654000
H       -5.066226000     -2.688117000     -1.250026000
C        2.898141000      1.779432000     -0.199349000
H        2.103388000      2.422629000     -0.597981000
C        2.591364000     -0.084973000     -2.524632000
H        3.662451000      0.065356000     -2.682781000
C       -2.749208000     -0.525589000      2.120848000
H       -2.625314000      0.561375000      2.052717000
C       -1.978074000     -2.920903000      0.274754000
H       -0.980890000     -3.084078000      0.694214000
H       -0.556693000      0.474856000     -1.617491000
C       -0.792293000      2.612209000     -2.028666000
C       -0.737077000      2.627185000     -0.735999000
C        2.886629000      1.896983000      1.327054000
H        3.094491000      2.932207000      1.615087000
H        1.919023000      1.620271000      1.752419000
H        3.656698000      1.259092000      1.773952000
C        4.231657000      2.251618000     -0.777620000
H        4.346533000      3.321932000     -0.576802000
H        5.072699000      1.740199000     -0.300626000
H        4.300742000      2.109059000     -1.859705000
C        1.840652000      0.985603000     -3.319011000
H        2.146722000      0.936951000     -4.368848000
H        0.760656000      0.816504000     -3.284544000
H        2.046838000      1.997312000     -2.957968000
C        2.215719000     -1.493937000     -2.988004000
H        1.147848000     -1.684684000     -2.832278000
H        2.424786000     -1.598279000     -4.057480000
H        2.778395000     -2.266572000     -2.456201000
C       -1.853528000     -1.031573000      3.255604000
H       -1.836388000     -2.124867000      3.307232000
H       -0.827362000     -0.675358000      3.154368000
H       -2.241912000     -0.661988000      4.209928000
C       -4.227031000     -0.770748000      2.431708000
H       -4.457352000     -0.281137000      3.383942000
H       -4.887284000     -0.338219000      1.677153000
H       -4.460315000     -1.832387000      2.545807000
C       -1.899398000     -3.274913000     -1.213994000
H       -1.654952000     -4.336328000     -1.323200000
H       -2.851681000     -3.095149000     -1.721655000
H       -1.122887000     -2.696626000     -1.725928000
C       -2.913085000     -3.857803000      1.044333000
H       -2.432882000     -4.840640000      1.097656000
H       -3.090580000     -3.526641000      2.070168000
H       -3.875736000     -3.999868000      0.551575000
C       -0.401060000      3.299477000      0.503167000
C        0.207750000      4.561108000      0.456073000
C       -0.634755000      2.691507000      1.739452000
C        0.574512000      5.198433000      1.635031000
H        0.393619000      5.032022000     -0.504661000
C       -0.275135000      3.336169000      2.917786000
H       -1.079217000      1.704216000      1.765037000
C        0.332573000      4.588555000      2.866892000
H        1.050756000      6.172779000      1.594906000
H       -0.459865000      2.855337000      3.873230000
H        0.618896000      5.091146000      3.785397000
H       -0.653087000      3.069035000     -2.994714000
88
TS3_R; E = -2202.97938706 a.u.
Pt      -0.030221000     -0.029658000     -0.057854000
P        2.166650000     -0.740828000     -0.557572000
P       -2.277147000     -0.021749000      0.650876000
C        1.127886000      1.089670000      1.692229000
C       -0.870195000     -1.212487000     -1.529431000
C        3.219996000     -0.148057000      0.836109000
C        4.569869000     -0.498086000      1.062488000
C        2.603994000      0.792695000      1.688264000
C        5.280323000      0.157626000      2.072601000
C        3.346967000      1.429870000      2.684417000
C        4.686868000      1.123970000      2.869614000
H        6.322086000     -0.105968000      2.231694000
H        2.869573000      2.157703000      3.332459000
H        5.260024000      1.624438000      3.643627000
C       -2.907701000     -1.587468000     -0.084461000
C       -2.053317000     -2.042814000     -1.106191000
C       -4.048512000     -2.337205000      0.273755000
C       -2.324590000     -3.244279000     -1.761412000
C       -4.292887000     -3.532623000     -0.412506000
C       -3.444925000     -3.987579000     -1.414470000
H       -1.653155000     -3.589855000     -2.542876000
H       -5.161477000     -4.124360000     -0.136645000
H       -3.656114000     -4.925608000     -1.919293000
H       -1.207598000     -0.483864000     -2.282092000
H       -0.151099000     -1.853711000     -2.041564000
C       -4.989950000     -1.999274000      1.404004000
H       -4.565819000     -2.317063000      2.363418000
H       -5.217901000     -0.936851000      1.475108000
H       -5.936125000     -2.530496000      1.275957000
C        5.296146000     -1.598051000      0.336725000
H        4.930832000     -1.761990000     -0.671044000
H        6.364460000     -1.376817000      0.271554000
H        5.187924000     -2.539876000      0.886314000
C       -3.309154000      1.399740000      0.052879000
H       -2.776091000      2.267521000      0.457859000
C       -2.531640000     -0.134725000      2.483663000
H       -3.603398000     -0.293225000      2.614074000
C        2.851531000      0.040076000     -2.108917000
H        2.687074000      1.101542000     -1.886979000
C        2.115850000     -2.612141000     -0.628863000
H        1.140830000     -2.766446000     -1.095856000
H        0.534996000      0.336945000      2.224369000
C        0.713959000      2.498103000      1.931257000
C        0.345929000      2.265786000      0.713287000
C       -3.256707000      1.485282000     -1.474744000
H       -3.809670000      2.368935000     -1.808433000
H       -2.232659000      1.572072000     -1.845096000
H       -3.720624000      0.606023000     -1.935166000
C       -4.753834000      1.441224000      0.549823000
H       -5.202538000      2.396025000      0.256264000
H       -5.349975000      0.646115000      0.092019000
H       -4.834042000      1.360710000      1.637683000
C       -2.173453000      1.156379000      3.222494000
H       -2.501472000      1.070728000      4.263586000
H       -1.096213000      1.334308000      3.232407000
H       -2.662462000      2.035708000      2.792834000
C       -1.795372000     -1.346347000      3.059511000
H       -0.709567000     -1.228033000      2.980924000
H       -2.043967000     -1.459310000      4.119645000
H       -2.069502000     -2.273257000      2.546713000
C        1.984580000     -0.336017000     -3.316553000
H        2.037427000     -1.407478000     -3.534693000
H        0.935221000     -0.070123000     -3.169170000
H        2.345496000      0.199843000     -4.199982000
C        4.340021000     -0.102981000     -2.429728000
H        4.559512000      0.514804000     -3.307167000
H        4.973800000      0.253865000     -1.614871000
H        4.618450000     -1.130783000     -2.675731000
C        2.012431000     -3.163448000      0.797606000
H        1.802969000     -4.237121000      0.754735000
H        2.944576000     -3.022314000      1.352960000
H        1.200848000     -2.686124000      1.357182000
C        3.116603000     -3.397718000     -1.481622000
H        2.691967000     -4.390315000     -1.666415000
H        3.296533000     -2.933038000     -2.453750000
H        4.075112000     -3.547868000     -0.983979000
C       -0.136074000      3.012770000     -0.458822000
C       -1.007166000      4.080365000     -0.201771000
C        0.242496000      2.742614000     -1.776709000
C       -1.500937000      4.848986000     -1.250363000
H       -1.303905000      4.295256000      0.820531000
C       -0.243069000      3.523015000     -2.820252000
H        0.911440000      1.918385000     -1.984558000
C       -1.122248000      4.572374000     -2.562652000
H       -2.185117000      5.664852000     -1.039537000
H        0.061745000      3.303341000     -3.838595000
H       -1.509015000      5.173085000     -3.379666000
H        0.859021000      3.266188000      2.674724000
88
C_R; E = -2203.00276853 a.u.
Pt       0.021945000     -0.039707000      0.027178000
P        2.276995000     -0.250205000     -0.718953000
P       -2.262656000     -0.305351000      0.648271000
C        1.021351000      0.254432000      1.912658000
C       -0.857620000     -0.659455000     -1.834846000
C        3.249997000     -0.371055000      0.836752000
C        4.619329000     -0.678935000      0.983766000
C        2.445161000     -0.215053000      1.984638000
C        5.129187000     -0.857701000      2.274590000
C        2.985319000     -0.418495000      3.254952000
C        4.326674000     -0.744627000      3.400182000
H        6.181789000     -1.103182000      2.386360000
H        2.349011000     -0.305869000      4.128284000
H        4.748676000     -0.902146000      4.388016000
C       -2.761275000     -1.657194000     -0.493973000
C       -1.932881000     -1.695009000     -1.636552000
C       -3.804930000     -2.594180000     -0.332112000
C       -2.127813000     -2.693671000     -2.593557000
C       -3.966884000     -3.573843000     -1.317617000
C       -3.137076000     -3.632522000     -2.430948000
H       -1.482917000     -2.725126000     -3.467559000
H       -4.754332000     -4.312175000     -1.196112000
H       -3.282256000     -4.411072000     -3.174032000
H       -1.294504000      0.238047000     -2.290540000
H       -0.133325000     -1.032325000     -2.560541000
C       -4.731840000     -2.658527000      0.857181000
H       -4.234153000     -3.110726000      1.721849000
H       -5.106444000     -1.680679000      1.159617000
H       -5.597627000     -3.281985000      0.621035000
C        5.610574000     -0.843167000     -0.139441000
H        5.178652000     -0.703914000     -1.123275000
H        6.421542000     -0.116224000     -0.028998000
H        6.060716000     -1.840090000     -0.105169000
C       -3.398922000      1.144800000      0.402189000
H       -2.912618000      1.944434000      0.972471000
C       -2.499488000     -0.845696000      2.400805000
H       -3.554533000     -1.108448000      2.495915000
C        2.776386000      1.192585000     -1.779155000
H        2.289405000      2.021448000     -1.251822000
C        2.371317000     -1.852725000     -1.658807000
H        1.607411000     -1.697818000     -2.426361000
H        0.435424000     -0.193939000      2.714734000
C        0.874487000      1.750484000      1.873649000
C        0.185149000      1.876968000      0.754131000
C       -3.456362000      1.565839000     -1.067680000
H       -4.078694000      2.461542000     -1.159012000
H       -2.472312000      1.805315000     -1.469685000
H       -3.905686000      0.779754000     -1.683989000
C       -4.819664000      0.948717000      0.939573000
H       -5.345959000      1.907190000      0.883741000
H       -5.375055000      0.235386000      0.323560000
H       -4.853683000      0.614706000      1.979724000
C       -2.233489000      0.310667000      3.372555000
H       -2.284622000     -0.066118000      4.399070000
H       -1.253033000      0.769997000      3.230545000
H       -2.985033000      1.099118000      3.273811000
C       -1.676529000     -2.100159000      2.706753000
H       -0.600909000     -1.915724000      2.643104000
H       -1.898877000     -2.441836000      3.722489000
H       -1.915561000     -2.915989000      2.017716000
C        2.139024000      1.052789000     -3.166891000
H        2.633166000      0.269049000     -3.749500000
H        1.071833000      0.818245000     -3.120017000
H        2.253424000      1.996329000     -3.709372000
C        4.257690000      1.550601000     -1.885927000
H        4.338511000      2.516738000     -2.395204000
H        4.727588000      1.653298000     -0.904938000
H        4.818828000      0.822051000     -2.476927000
C        1.900704000     -2.988255000     -0.743947000
H        1.832779000     -3.917243000     -1.318649000
H        2.606062000     -3.149434000      0.077991000
H        0.912654000     -2.791051000     -0.311230000
C        3.661334000     -2.227033000     -2.388918000
H        3.426302000     -3.011272000     -3.116074000
H        4.096424000     -1.387075000     -2.937501000
H        4.411710000     -2.629463000     -1.705868000
C       -0.432032000      2.991979000      0.031777000
C       -1.153359000      3.938978000      0.773143000
C       -0.321516000      3.152845000     -1.354764000
C       -1.736778000      5.030831000      0.138737000
H       -1.262677000      3.805517000      1.845163000
C       -0.902106000      4.248064000     -1.984187000
H        0.209453000      2.411349000     -1.939671000
C       -1.612079000      5.188617000     -1.240273000
H       -2.295097000      5.755716000      0.722776000
H       -0.803395000      4.364531000     -3.058824000
H       -2.070668000      6.039850000     -1.733430000
H        1.269568000      2.500461000      2.556079000
88
C'_R; E = -2202.98246900 a.u.
Pt       0.052280000     -0.417133000     -0.496937000
P        1.247148000      0.940763000      0.902694000
P       -2.320104000     -0.161948000     -0.810067000
C        0.865145000      0.840035000     -2.025302000
C       -0.662175000     -1.871847000      0.893533000
C        1.388319000      2.460452000     -0.123418000
C        1.661857000      3.764847000      0.338507000
C        1.271173000      2.194639000     -1.505068000
C        1.826109000      4.777941000     -0.610418000
C        1.452580000      3.237164000     -2.416320000
C        1.730705000      4.522260000     -1.972261000
H        2.016593000      5.789930000     -0.266014000
H        1.350304000      3.033606000     -3.478322000
H        1.857501000      5.329838000     -2.686750000
C       -2.995360000     -0.835475000      0.757543000
C       -2.019176000     -1.560615000      1.483460000
C       -4.287021000     -0.636761000      1.287949000
C       -2.334285000     -2.019615000      2.764312000
C       -4.556792000     -1.121449000      2.571955000
C       -3.590190000     -1.791285000      3.311313000
H       -1.583066000     -2.564602000      3.329738000
H       -5.543011000     -0.958354000      2.997224000
H       -3.821509000     -2.144613000      4.311887000
H       -0.754806000     -2.814511000      0.336579000
H        0.045313000     -2.082023000      1.702887000
C       -5.397157000      0.102280000      0.581237000
H       -5.270720000      1.186690000      0.666044000
H       -5.460654000     -0.144403000     -0.478734000
H       -6.358676000     -0.145811000      1.037056000
C        1.719830000      4.146813000      1.792215000
H        2.391545000      3.507039000      2.365451000
H        2.072160000      5.174626000      1.902786000
H        0.727758000      4.088370000      2.249417000
C       -2.769011000     -1.311129000     -2.215226000
H       -2.276670000     -0.858195000     -3.083154000
C       -3.094574000      1.461741000     -1.284742000
H       -4.163498000      1.267787000     -1.401358000
C        2.981986000      0.376922000      1.286756000
H        3.354737000      0.111311000      0.297348000
C        0.318636000      0.995881000      2.521994000
H        0.151592000     -0.078910000      2.661616000
H        0.267469000      0.978944000     -2.930353000
C        1.915857000     -0.215172000     -2.218117000
C        1.893121000     -1.053279000     -1.163656000
C       -2.171310000     -2.706431000     -2.015390000
H       -2.447244000     -3.341460000     -2.863297000
H       -1.077909000     -2.682483000     -1.959744000
H       -2.553174000     -3.178147000     -1.104010000
C       -4.270043000     -1.403148000     -2.491749000
H       -4.433827000     -2.015470000     -3.384496000
H       -4.790694000     -1.885279000     -1.658135000
H       -4.727260000     -0.426855000     -2.674341000
C       -2.548756000      1.951521000     -2.631156000
H       -3.089645000      2.859716000     -2.915794000
H       -1.488466000      2.209365000     -2.556595000
H       -2.678629000      1.227565000     -3.439490000
C       -2.906406000      2.547372000     -0.226691000
H       -1.846964000      2.791335000     -0.100611000
H       -3.423340000      3.455326000     -0.553750000
H       -3.314296000      2.261982000      0.745761000
C        2.986794000     -0.887634000      2.153628000
H        2.811071000     -0.664705000      3.208647000
H        2.240396000     -1.615019000      1.829453000
H        3.967754000     -1.365413000      2.072639000
C        3.936823000      1.451432000      1.815029000
H        4.936388000      1.006944000      1.863392000
H        3.993250000      2.310956000      1.142322000
H        3.687267000      1.800966000      2.818759000
C       -1.043752000      1.670555000      2.413435000
H       -1.564799000      1.561810000      3.369800000
H       -0.952379000      2.737976000      2.194875000
H       -1.661858000      1.206685000      1.651089000
C        1.058285000      1.491529000      3.771518000
H        0.468544000      1.168522000      4.635608000
H        2.056365000      1.073859000      3.891027000
H        1.126129000      2.578096000      3.812996000
C        2.773584000     -2.168981000     -0.821733000
C        4.155276000     -2.039096000     -1.032241000
C        2.279704000     -3.367931000     -0.290174000
C        5.018901000     -3.083654000     -0.719472000
H        4.547211000     -1.108841000     -1.433739000
C        3.144734000     -4.410051000      0.021407000
H        1.214447000     -3.477720000     -0.121191000
C        4.516228000     -4.269543000     -0.187911000
H        6.085488000     -2.967793000     -0.884702000
H        2.748175000     -5.333546000      0.431599000
H        5.191427000     -5.081127000      0.064728000
H        2.492873000     -0.371545000     -3.132949000
88
TS4; E = -2202.97181850 a.u.
Pt      -0.094723000     -0.430493000     -0.560871000
P        1.568231000      0.782580000      0.771352000
P       -2.399834000     -0.147940000     -0.710788000
C        0.701652000      0.937407000     -2.076021000
C       -0.692922000     -1.947150000      0.791198000
C        1.414000000      2.389240000     -0.100338000
C        1.638738000      3.663994000      0.452196000
C        1.020617000      2.256601000     -1.451921000
C        1.465529000      4.786368000     -0.366909000
C        0.865312000      3.401732000     -2.233893000
C        1.085993000      4.662477000     -1.693571000
H        1.614452000      5.770935000      0.066993000
H        0.559956000      3.296341000     -3.270681000
H        0.953405000      5.548495000     -2.306664000
C       -2.999410000     -0.862559000      0.871626000
C       -2.011977000     -1.672509000      1.477101000
C       -4.241735000     -0.647953000      1.505176000
C       -2.267710000     -2.234657000      2.729852000
C       -4.453856000     -1.233537000      2.757578000
C       -3.479121000     -2.011828000      3.370150000
H       -1.504967000     -2.850390000      3.199280000
H       -5.401619000     -1.063826000      3.260894000
H       -3.667793000     -2.447394000      4.347024000
H       -0.792042000     -2.879278000      0.216837000
H        0.062529000     -2.158627000      1.556149000
C       -5.348132000      0.215255000      0.950205000
H       -5.124424000      1.279570000      1.081036000
H       -5.530272000      0.037019000     -0.110096000
H       -6.281387000      0.014795000      1.481995000
C        1.967644000      3.935302000      1.894740000
H        2.328359000      3.062153000      2.425514000
H        2.736737000      4.708786000      1.969237000
H        1.078820000      4.303669000      2.418056000
C       -3.010636000     -1.211974000     -2.116233000
H       -2.568172000     -0.740294000     -3.001553000
C       -3.123946000      1.531203000     -1.038161000
H       -4.208322000      1.418454000     -0.986704000
C        3.393515000      0.441860000      1.065393000
H        3.747535000      0.251834000      0.052843000
C        0.715088000      0.666803000      2.447626000
H        0.521382000     -0.407743000      2.500340000
H        0.169767000      1.090741000     -3.015287000
C        1.685045000     -0.142458000     -2.185530000
C        1.884714000     -0.866970000     -1.043775000
C       -2.459683000     -2.637221000     -2.021507000
H       -2.820423000     -3.220988000     -2.874328000
H       -1.365689000     -2.653094000     -2.039962000
H       -2.797454000     -3.135326000     -1.106606000
C       -4.531709000     -1.226419000     -2.268072000
H       -4.801485000     -1.805355000     -3.157644000
H       -5.005959000     -1.704997000     -1.405103000
H       -4.953731000     -0.224656000     -2.389170000
C       -2.768720000      2.014286000     -2.447462000
H       -3.212531000      3.003247000     -2.600872000
H       -1.688107000      2.114617000     -2.574347000
H       -3.155437000      1.356328000     -3.229995000
C       -2.685756000      2.556935000      0.006092000
H       -1.601567000      2.707850000     -0.024070000
H       -3.167082000      3.516499000     -0.209019000
H       -2.966260000      2.262718000      1.020989000
C        3.617302000     -0.829052000      1.907457000
H        3.826582000     -0.581033000      2.950165000
H        2.771580000     -1.520122000      1.893527000
H        4.484555000     -1.369548000      1.518594000
C        4.247838000      1.606453000      1.574879000
H        5.292461000      1.279354000      1.533699000
H        4.158569000      2.494099000      0.944208000
H        4.032213000      1.876851000      2.610241000
C       -0.624709000      1.396768000      2.450979000
H       -1.106479000      1.245866000      3.422269000
H       -0.494872000      2.472029000      2.297596000
H       -1.291181000      1.012028000      1.685224000
C        1.507098000      1.037802000      3.709417000
H        1.001195000      0.557500000      4.553206000
H        2.537858000      0.691761000      3.715067000
H        1.495742000      2.111834000      3.900789000
C        2.820554000     -1.971613000     -0.855638000
C        4.110453000     -1.863092000     -1.398679000
C        2.460258000     -3.152459000     -0.192036000
C        5.017129000     -2.910679000     -1.279546000
H        4.398806000     -0.946907000     -1.906687000
C        3.371830000     -4.193543000     -0.066832000
H        1.465047000     -3.249196000      0.225762000
C        4.652330000     -4.075028000     -0.606616000
H        6.010570000     -2.814008000     -1.705974000
H        3.082502000     -5.102333000      0.451517000
H        5.364174000     -4.888102000     -0.503968000
H        2.019201000     -0.521984000     -3.154392000
88
3a_R; E = -2203.05926389 a.u.
Pt      -0.432834000     -0.378473000     -0.578093000
P        2.520682000      0.502836000      0.438396000
P       -2.675408000      0.099310000     -0.590643000
C        0.679846000      1.100349000     -2.028436000
C       -1.008505000     -1.697562000      0.912391000
C        1.835180000      2.136953000     -0.002185000
C        2.118605000      3.289995000      0.757546000
C        1.047478000      2.243407000     -1.177783000
C        1.612552000      4.522596000      0.335720000
C        0.589157000      3.502495000     -1.577121000
C        0.864449000      4.634051000     -0.826327000
H        1.831469000      5.405324000      0.929534000
H        0.006091000      3.582292000     -2.488672000
H        0.495786000      5.602740000     -1.148509000
C       -3.288901000     -0.576568000      1.001629000
C       -2.346493000     -1.449808000      1.572201000
C       -4.517698000     -0.321540000      1.652622000
C       -2.644686000     -2.097766000      2.774648000
C       -4.776386000     -0.987809000      2.852750000
C       -3.857034000     -1.872831000      3.408354000
H       -1.914096000     -2.775847000      3.208245000
H       -5.714796000     -0.797230000      3.366018000
H       -4.085991000     -2.374820000      4.343860000
H       -1.014336000     -2.698125000      0.455047000
H       -0.249471000     -1.729443000      1.700681000
C       -5.539741000      0.686838000      1.188144000
H       -5.207747000      1.705151000      1.420451000
H       -5.739173000      0.637273000      0.118004000
H       -6.487975000      0.528739000      1.707624000
C        2.951240000      3.307239000      2.012608000
H        3.366419000      2.337780000      2.276768000
H        3.787949000      4.001689000      1.896953000
H        2.353583000      3.656354000      2.860103000
C       -3.521023000     -0.788979000     -1.986624000
H       -3.032133000     -0.364404000     -2.872273000
C       -3.132588000      1.885937000     -0.713515000
H       -4.210626000      1.954833000     -0.555932000
C        4.329962000      0.477022000     -0.011034000
H        4.226234000      0.282743000     -1.086412000
C        2.072707000     -0.042495000      2.164496000
H        1.740432000     -1.064045000      1.964431000
H        0.216706000      1.357435000     -2.975374000
C        1.251864000     -0.167657000     -1.934344000
C        1.738855000     -0.696360000     -0.685505000
C       -3.201505000     -2.286382000     -1.932706000
H       -3.665961000     -2.789458000     -2.787012000
H       -2.124175000     -2.472594000     -1.970603000
H       -3.598162000     -2.742484000     -1.019114000
C       -5.026522000     -0.551765000     -2.093138000
H       -5.401133000     -1.013095000     -3.012867000
H       -5.555322000     -1.014061000     -1.253748000
H       -5.281759000      0.511713000     -2.128315000
C       -2.827125000      2.430476000     -2.109871000
H       -2.986893000      3.513447000     -2.124417000
H       -1.791219000      2.238112000     -2.395810000
H       -3.479721000      1.987143000     -2.867715000
C       -2.421784000      2.665805000      0.396213000
H       -1.335096000      2.622251000      0.274554000
H       -2.724069000      3.717615000      0.364097000
H       -2.668469000      2.271966000      1.387559000
C        5.133433000     -0.676054000      0.608392000
H        5.529375000     -0.388986000      1.585199000
H        4.565188000     -1.601526000      0.720221000
H        5.984525000     -0.891162000     -0.044646000
C        5.089397000      1.797250000      0.134746000
H        6.055927000      1.683046000     -0.366034000
H        4.570429000      2.636757000     -0.333348000
H        5.288658000      2.037652000      1.181434000
C        0.864270000      0.732041000      2.705337000
H        0.442521000      0.167716000      3.542388000
H        1.151270000      1.717156000      3.078436000
H        0.078358000      0.853945000      1.955159000
C        3.199832000     -0.146943000      3.196332000
H        2.745579000     -0.421969000      4.153241000
H        3.917088000     -0.925230000      2.937711000
H        3.741703000      0.788348000      3.354739000
C        2.401062000     -2.044897000     -0.738943000
C        3.324183000     -2.312832000     -1.759644000
C        2.159465000     -3.039409000      0.215386000
C        3.995082000     -3.530382000     -1.815706000
H        3.530797000     -1.553593000     -2.509103000
C        2.837871000     -4.254542000      0.165875000
H        1.421475000     -2.873672000      0.991596000
C        3.762350000     -4.502549000     -0.845743000
H        4.709158000     -3.714210000     -2.612534000
H        2.635048000     -5.011918000      0.916781000
H        4.290165000     -5.450244000     -0.883523000
H        1.175259000     -0.846363000     -2.780501000




