27
4Pd SCF Done:  E(RB3LYP) =  -739.578086221
H    -4.466722    0.589310    -0.000121    
C    -3.384168    0.692844    -0.000093    
C    -2.586431    -0.490985    -0.000059    
C    -2.807173    1.916822    -0.000088    
C    -1.184585    -0.386264    -0.000024    
C    -3.139791    -1.784319    -0.000058    
C    -1.386178    2.059158    -0.000049    
H    -3.415317    2.818287    -0.000113    
N    -0.379048    -1.475938    0.000012    
C    -0.574100    0.910450    -0.000017    
C    -2.312794    -2.877927    -0.000019    
H    -4.221357    -1.902178    -0.000084    
C    -0.752132    3.312967    -0.000039    
C    -0.927685    -2.676894    0.000016    
N    0.784732    1.006359    0.000022    
H    -2.708651    -3.888298    -0.000016    
C    0.617182    3.383742    0.000002    
H    -1.357546    4.216837    -0.000063    
H    -0.245890    -3.525065    0.000047    
C    1.358048    2.200176    0.000032    
H    1.138290    4.335424    0.000012    
H    2.443392    2.227151    0.000065    
Pd    1.723873    -0.838524    0.000057    
C    3.577929    -0.091893    -0.000020    
H    3.758463    0.493738    -0.906151    
H    3.758506    0.493784    0.906074    
H    4.190150    -1.007076    -0.000012
    
30
2Pd SCF Done:  E(RB3LYP) = -778.935472992
H    -4.681792    -0.638473    0.000418    
C    -3.674559    -0.228144    0.000273    
C    -2.570618    -1.134486    0.000091    
C    -3.474975    1.110599    0.000270    
C    -1.259427    -0.628877    -0.000123    
C    -2.724653    -2.532283    0.000149    
C    -2.154704    1.656218    0.000081    
H    -4.318061    1.797581    0.000419    
N    -0.170312    -1.434774    -0.000310    
C    -1.048723    0.788400    -0.000131    
C    -1.614427    -3.337541    -0.000034    
H    -3.725015    -2.960181    0.000337    
C    -1.898011    3.037925    0.000119    
C    -0.347268    -2.743977    -0.000281    
N    0.227429    1.252260    -0.000323    
H    -1.699650    -4.419394    0.000019    
C    -0.602511    3.489328    -0.000080    
H    -2.732139    3.736485    0.000309    
H    0.551629    -3.356487    -0.000498    
C    0.439900    2.559054    -0.000311    
H    -0.371290    4.549504    -0.000059    
H    1.476030    2.886228    -0.000532    
Pd    1.676721    -0.265238    -0.000086    
C    3.444340    0.721218    0.000285    
H    3.566654    1.305515    0.913597    
H    3.567148    1.305467    -0.912985    
C    3.954286    -0.652054    0.000596    
H    4.484117    -0.959218    -0.902962    
H    4.483237    -0.958974    0.904754    
H    3.058249    -1.441764    0.000152
    
35
5Pd SCF Done:  E(RB3LYP) =  -819.472053597
H    4.226587    2.368683    -0.112849    
C    3.476636    1.581334    -0.093922    
C    2.102099    1.952043    0.008737    
C    3.838914    0.279725    -0.163745    
C    1.110718    0.954216    0.026145    
C    1.678774    3.289731    0.101234    
C    2.859014    -0.758462    -0.129127    
H    4.886222    -0.002547    -0.241802    
N    -0.209192    1.248880    0.109703    
C    1.495849    -0.424637    -0.031369    
C    0.341866    3.572135    0.212338    
H    2.419722    4.086359    0.090650    
C    3.199736    -2.120534    -0.183007    
C    -0.573454    2.513974    0.211771    
N    0.528610    -1.382543    0.021579    
H    -0.017018    4.592768    0.297034    
C    2.211186    -3.068743    -0.135515    
H    4.246403    -2.406947    -0.260611    
H    -1.640460    2.708162    0.300967    
C    0.880784    -2.657144    -0.030880    
H    2.437198    -4.129267    -0.174646    
H    0.081055    -3.390846    0.012550    
Pd    -1.402753    -0.604681    0.119327    
C    -2.236258    -2.446642    0.243994    
H    -2.032925    -2.975904    -0.692736    
H    -1.775598    -2.948166    1.100687    
H    -3.314710    -2.359338    0.400401    
C    -3.696491    0.247953    -0.203002    
C    -4.019056    1.667938    -0.618940    
H    -3.044344    0.246432    0.720535    
H    -4.568505    -0.317663    0.139581    
H    -3.294914    -0.326689    -1.054621    
H    -4.858090    1.672264    -1.320486    
H    -4.303601    2.292767    0.232799    
H    -3.178244    2.143572    -1.133734
 
35
TS5Pd-6Pd SCF Done:  E(RB3LYP) =  -819.444612685
H    -4.431094    1.962209    0.097278    
C    -3.610183    1.249080    0.077683    
C    -2.275403    1.751015    -0.010373    
C    -3.850139    -0.081804    0.138318    
C    -1.198063    0.848531    -0.039823    
C    -1.973304    3.122767    -0.066020    
C    -2.775344    -1.023049    0.114447    
H    -4.867671    -0.459549    0.207636    
N    0.090628    1.261562    -0.120575    
C    -1.452385    -0.558413    0.021805    
C    -0.664912    3.526858    -0.144005    
H    -2.781642    3.850698    -0.044886    
C    -2.970732    -2.413579    0.181876    
C    0.342473    2.556929    -0.170036    
N    -0.390424    -1.400837    -0.007061    
H    -0.397760    4.577762    -0.185901    
C    -1.886466    -3.253305    0.155124    
H    -3.981357    -2.809744    0.255897    
H    1.389394    2.850853    -0.232637    
C    -0.604625    -2.702251    0.058032    
H    -2.002853    -4.330959    0.206954    
H    0.273364    -3.345514    0.033927    
Pd    1.491591    -0.379629    -0.161968    
C    2.779645    -2.088673    -0.185876    
H    2.489596    -2.522849    0.773797    
H    2.361630    -2.620849    -1.043086    
H    3.871806    -2.157139    -0.258103    
C    3.339712    0.769909    -0.258146    
C    3.604342    1.294553    1.133534    
H    2.908987    1.487655    -0.963905    
H    4.274020    0.441537    -0.736574    
H    3.134896    -0.664005    -0.300899    
H    3.995654    0.510897    1.790719    
H    4.355792    2.093244    1.106509    
H    2.708123    1.699401    1.614227
    
35
6Pd SCF Done:  E(RB3LYP) =  -819.474925585     
H    -4.391067    2.007990    0.089770    
C    -3.586717    1.276340    0.070235    
C    -2.242131    1.751163    -0.007893    
C    -3.855309    -0.048588    0.119562    
C    -1.177402    0.831312    -0.038605    
C    -1.930910    3.120306    -0.053800    
C    -2.798530    -1.007553    0.097654    
H    -4.880588    -0.406427    0.178892    
N    0.118945    1.242491    -0.117135    
C    -1.462666    -0.573110    0.019604    
C    -0.620347    3.514919    -0.123100    
H    -2.735563    3.852175    -0.031656    
C    -3.028839    -2.393536    0.153109    
C    0.378354    2.539176    -0.153799    
N    -0.424375    -1.441440    0.001536    
H    -0.341941    4.563127    -0.156835    
C    -1.967018    -3.260796    0.132069    
H    -4.050625    -2.762555    0.212975    
H    1.423789    2.830590    -0.211556    
C    -0.672121    -2.736456    0.055901    
H    -2.111594    -4.335539    0.173816    
H    0.191463    -3.399130    0.039193    
Pd    1.495618    -0.349564    -0.153449    
C    3.026302    -2.244818    -0.107889    
H    2.722951    -3.289299    -0.038866    
H    2.599688    -1.843775    -1.053885    
H    4.109146    -2.148914    -0.189278    
C    3.127454    0.858964    -0.302973    
C    3.534966    1.341019    1.060260    
H    2.841943    1.658254    -0.996950    
H    3.904400    0.252980    -0.784411    
H    2.725924    -1.750433    0.837717    
H    3.840961    0.518936    1.716872    
H    4.398709    2.018124    0.985516    
H    2.741488    1.896422    1.574509
 
27
4Ni SCF Done:  E(RB3LYP) = -2120.00998694
H    3.768639    1.875872    0.000164    
C    2.716620    1.600476    0.000121    
C    2.373854    0.212940    0.000067    
C    1.755362    2.556397    0.000121    
C    1.020831    -0.149803    0.000009    
C    3.311961    -0.835524    0.000067    
C    0.368143    2.209855    0.000070    
H    2.024380    3.610034    0.000165    
N    0.592567    -1.434161    -0.000062    
C    0.012194    0.854726    0.000012    
C    2.873624    -2.136903    0.000008    
H    4.375524    -0.606469    0.000114    
C    -0.678691    3.148171    0.000081    
C    1.498318    -2.398178    -0.000061    
N    -1.281295    0.432835    -0.000022    
H    3.573002    -2.966567    0.000008    
C    -1.980038    2.710407    0.000050    
H    -0.448725    4.211465    0.000122    
H    1.129701    -3.421663    -0.000109    
C    -2.249609    1.338898    0.000002    
H    -2.810238    3.409030    0.000067    
H    -3.269922    0.970621    -0.000017    
C    -3.251793    -1.585554    -0.000098    
H    -3.739928    -1.205415    0.902463    
H    -3.739939    -1.205234    -0.902576    
H    -3.292480    -2.694325    -0.000213    
Ni    -1.406199    -1.432983    -0.000082
    
30
2Ni SCF Done:  E(RB3LYP) =  -2159.36716399     
H    -4.403812    -0.481416    -0.000201    
C    -3.379685    -0.115506    -0.000156    
C    -2.314335    -1.068970    -0.000098    
C    -3.124932    1.216180    -0.000175    
C    -0.992209    -0.605471    -0.000046    
C    -2.499411    -2.463261    -0.000103    
C    -1.783477    1.711047    -0.000119    
H    -3.941454    1.934519    -0.000233    
N    0.087586    -1.424326    -0.000045    
C    -0.725638    0.792977    -0.000032    
C    -1.403385    -3.290549    -0.000073    
H    -3.507177    -2.873274    -0.000137    
C    -1.445354    3.075733    -0.000146    
C    -0.120306    -2.731310    -0.000054    
N    0.581090    1.163520    0.000058    
H    -1.513002    -4.370167    -0.000077    
C    -0.122455    3.443668    -0.000083    
H    -2.232938    3.826253    -0.000215    
H    0.761038    -3.368648    -0.000046    
C    0.868915    2.457046    0.000024    
H    0.171704    4.488151    -0.000099    
H    1.920855    2.726207    0.000101    
C    3.425280    0.478627    -0.000077    
H    3.634242    1.039957    0.912430    
H    3.634094    1.039617    -0.912827    
C    3.755837    -0.949900    0.000156    
H    4.241224    -1.328132    -0.901703    
H    4.241360    -1.327808    0.902077    
H    2.770007    -1.617449    0.000345    
Ni    1.739644    -0.341573    0.000228
   
35
5Ni SCF Done:  E(RB3LYP) = -2199.89759646
H    -3.677181    2.719145    0.160365    
C    -3.022725    1.851114    0.131129    
C    -1.618286    2.059951    -0.026251    
C    -3.531038    0.599978    0.239488    
C    -0.762819    0.948479    -0.050151    
C    -1.024844    3.325814    -0.172665    
C    -2.682248    -0.548675    0.184876    
H    -4.600713    0.445886    0.360756    
N    0.582218    1.044561    -0.172746    
C    -1.300044    -0.366726    0.031310    
C    0.333965    3.417004    -0.343269    
H    -1.647948    4.217602    -0.161279    
C    -3.153547    -1.869621    0.268335    
C    1.104970    2.249475    -0.335293    
N    -0.420893    -1.401013    -0.063562    
H    0.822603    4.376526    -0.477957    
C    -2.259175    -2.906767    0.192565    
H    -4.218402    -2.055807    0.390478    
H    2.182440    2.306188    -0.466686    
C    -0.898823    -2.634292    0.022412    
H    -2.584741    -3.939960    0.254930    
H    -0.183740    -3.446781    -0.050900    
C    2.040353    -2.565633    -0.521919    
H    1.952351    -3.172366    0.387147    
H    1.454990    -3.004165    -1.336568    
H    3.091266    -2.528975    -0.824762    
C    3.522824    -0.222855    0.334461    
C    4.005601    1.087654    0.921264    
H    2.984870    -0.065291    -0.645217    
H    4.339521    -0.890088    0.046848    
H    2.940417    -0.792241    1.082492    
H    4.746873    0.888534    1.700299    
H    4.489766    1.722775    0.173103    
H    3.199890    1.657099    1.393272    
Ni    1.394767    -0.803297    -0.199640
   
35
TS5Ni-6Ni SCF Done:  E(RB3LYP) = -2199.87621205
H    -4.325330    1.952064    0.105158    
C    -3.502816    1.240915    0.084103    
C    -2.169125    1.745777    -0.008645    
C    -3.741582    -0.091349    0.146915    
C    -1.098312    0.840137    -0.040424    
C    -1.854125    3.113611    -0.067833    
C    -2.666458    -1.032381    0.122395    
H    -4.759043    -0.468503    0.218992    
N    0.200307    1.220095    -0.127139    
C    -1.349803    -0.558531    0.026563    
C    -0.538734    3.495863    -0.148615    
H    -2.651993    3.852897    -0.046864    
C    -2.842414    -2.424916    0.191666    
C    0.459338    2.516782    -0.175965    
N    -0.265109    -1.370136    -0.002752    
H    -0.256061    4.542622    -0.192341    
C    -1.741030    -3.243092    0.165209    
H    -3.845645    -2.839023    0.266792    
H    1.504143    2.812084    -0.237778    
C    -0.466550    -2.675465    0.067331    
H    -1.838060    -4.322560    0.218733    
H    0.413186    -3.313957    0.046023    
C    2.567424    -1.989236    -0.185423    
H    2.268382    -2.387478    0.788072    
H    2.134571    -2.538102    -1.024769    
H    3.656674    -2.103391    -0.251807    
C    3.124141    0.756140    -0.283883    
C    3.378656    1.246211    1.125895    
H    2.717120    1.485858    -0.988706    
H    4.073745    0.443170    -0.744153    
H    2.913234    -0.629381    -0.356565    
H    3.778598    0.442104    1.753828    
H    4.120966    2.053329    1.135411    
H    2.479656    1.620441    1.625778    
Ni    1.419344    -0.349288    -0.167313
    
35
6Ni SCF Done:  E(RB3LYP) = -2199.89911416
H    -3.953409    2.305704    0.126412    
C    -3.212654    1.510308    0.090471    
C    -1.832702    1.873056    0.008712    
C    -3.593741    0.211075    0.122862    
C    -0.860771    0.861929    -0.044267    
C    -1.384972    3.204061    -0.018918    
C    -2.623539    -0.835991    0.081941    
H    -4.645946    -0.056816    0.183985    
N    0.473481    1.117870    -0.133506    
C    -1.262275    -0.503932    0.001975    
C    -0.039088    3.455576    -0.091566    
H    -2.106745    4.017065    0.020383    
C    -2.947881    -2.203173    0.119637    
C    0.858541    2.386116    -0.149037    
N    -0.273147    -1.426994    -0.031484    
H    0.347660    4.469224    -0.109594    
C    -1.942243    -3.135938    0.078943    
H    -3.990637    -2.507520    0.180386    
H    1.924182    2.579006    -0.212664    
C    -0.613888    -2.704007    0.004326    
H    -2.156764    -4.199367    0.105156    
H    0.193055    -3.431759    -0.027196    
C    2.693684    -2.370723    -0.020651    
H    2.446161    -1.780752    0.886119    
H    2.289900    -3.372202    0.124149    
H    3.779398    -2.389436    -0.104522    
C    3.182548    0.438233    -0.405031    
C    3.731510    0.887183    0.928553    
H    3.004118    1.263076    -1.104288    
H    3.874971    -0.248461    -0.907461    
H    2.304855    -1.994212    -0.994530    
H    3.999908    0.040997    1.571660    
H    4.648304    1.479970    0.801475    
H    3.031077    1.509259    1.499633    
Ni    1.524729    -0.498662    -0.183281
  
27
4Pt SCF Done:  E(RB3LYP) = -731.016593933
H    -4.838386    0.036852    0.000491    
C    -3.780448    0.288432    0.000367    
C    -2.826504    -0.774207    0.000345    
C    -3.379726    1.582262    0.000237    
C    -1.457424    -0.466889    0.000186    
C    -3.177316    -2.136746    0.000474    
C    -1.992549    1.925051    0.000072    
H    -4.108740    2.388980    0.000253    
N    -0.492053    -1.415886    0.000152    
C    -1.037637    0.895817    0.000050    
C    -2.191098    -3.090678    0.000440    
H    -4.227587    -2.420225    0.000599    
C    -1.527409    3.250412    -0.000073    
C    -0.850339    -2.687181    0.000276    
N    0.299599    1.167250    -0.000106    
H    -2.429730    -4.149265    0.000538    
C    -0.177220    3.497487    -0.000232    
H    -2.243294    4.069352    -0.000059    
H    -0.047326    -3.421117    0.000247    
C    0.718934    2.428812    -0.000246    
H    0.214936    4.509082    -0.000350    
H    1.790796    2.590986    -0.000372    
C    3.278996    0.497511    -0.000481    
H    3.445710    1.101726    -0.898665    
H    3.446065    1.101779    0.897601    
H    4.009210    -0.332176    -0.000597    
Pt    1.496589    -0.448667    -0.000109
    
30
2Pt SCF Done:  E(RB3LYP) =  -770.379192082     
H    -4.952446    -0.757887    0.000105    
C    -3.958322    -0.316907    0.000065    
C    -2.826459    -1.189249    0.000032    
C    -3.801533    1.028574    0.000065    
C    -1.537233    -0.635982    -0.000029    
C    -2.922738    -2.591951    0.000075    
C    -2.499577    1.618477    0.000033    
H    -4.666822    1.687251    0.000106    
N    -0.413112    -1.390638    -0.000047    
C    -1.373590    0.781170    -0.000031    
C    -1.777800    -3.348750    0.000063    
H    -3.903360    -3.063088    0.000128    
C    -2.274627    3.005625    0.000079    
C    -0.534005    -2.707725    0.000002    
N    -0.106115    1.270268    -0.000050    
H    -1.818125    -4.433181    0.000099    
C    -0.987915    3.484590    0.000069    
H    -3.122808    3.686861    0.000136    
H    0.389477    -3.281348    -0.000029    
C    0.079317    2.584205    0.000007    
H    -0.780899    4.549670    0.000106    
H    1.108076    2.930907    -0.000017    
Pt    1.398484    -0.156438    -0.000153    
C    3.177248    0.841354    0.000533    
H    3.357126    1.417028    0.909681    
H    3.357676    1.417200    -0.908396    
C    3.656720    -0.550295    0.000560    
H    4.164995    -0.884443    0.906390    
H    4.165788    -0.884287    -0.904883    
H    2.737269    -1.358772    0.000059

35
5Pt SCF Done:  E(RB3LYP) =  -810.919867518     
H    -4.663792    2.055254    -0.097040    
C    -3.841945    1.343185    -0.085382    
C    -2.508104    1.843439    0.006197    
C    -4.079905    0.012398    -0.154020    
C    -1.430881    0.941696    0.013782    
C    -2.205351    3.213302    0.096908    
C    -3.006134    -0.929209    -0.129321    
H    -5.096428    -0.367461    -0.223374    
N    -0.139947    1.348374    0.086955    
C    -1.684152    -0.462344    -0.042872    
C    -0.896788    3.611668    0.196092    
H    -3.013279    3.941834    0.094216    
C    -3.209354    -2.318173    -0.181939    
C    0.111759    2.641925    0.186909    
N    -0.622028    -1.317868    -0.000215    
H    -0.629311    4.660142    0.278497    
C    -2.128691    -3.161653    -0.144381    
H    -4.222029    -2.709383    -0.250670    
H    1.157296    2.930569    0.266308    
C    -0.843875    -2.625518    -0.051558    
H    -2.247593    -4.239398    -0.182917    
H    0.027313    -3.271021    -0.017013    
C    2.240437    -2.173086    0.192070    
H    1.875473    -2.755560    1.045867    
H    2.100060    -2.741721    -0.735378    
H    3.313721    -2.008766    0.332211    
C    3.422056    0.624047    -0.258621    
C    3.579954    2.086727    -0.609170    
H    3.161131    0.025347    -1.141447    
H    4.328455    0.163422    0.147768    
H    2.741987    0.517887    0.663058    
H    3.713990    2.716103    0.275830    
H    4.464304    2.221944    -1.238631    
H    2.726393    2.461678    -1.182467    
Pt    1.211307    -0.406472    0.091665
    
35
TS5Pt-6Pt SCF Done:  E(RB3LYP) =  -810.894911914     
H    4.730209    1.830643    -0.117933    
C    3.881356    1.151191    -0.097086    
C    2.567521    1.706460    -0.005933    
C    4.069882    -0.188683    -0.157579    
C    1.461260    0.843212    0.022034    
C    2.311047    3.086972    0.056244    
C    2.960449    -1.089334    -0.129810    
H    5.072308    -0.604509    -0.228475    
N    0.184216    1.294781    0.103371    
C    1.660557    -0.568246    -0.037735    
C    1.015644    3.531407    0.140032    
H    3.141916    3.788972    0.037283    
C    3.090782    -2.487908    -0.190178    
C    -0.026102    2.599546    0.161422    
N    0.558329    -1.357463    -0.004377    
H    0.783016    4.590152    0.188854    
C    1.966925    -3.275004    -0.156659    
H    4.080874    -2.932773    -0.263693    
H    -1.061347    2.927146    0.227125    
C    0.710302    -2.669740    -0.062430    
H    2.033727    -4.357080    -0.201646    
H    -0.196861    -3.269611    -0.034643    
C    -2.592991    -1.970707    0.141708    
H    -2.355794    -2.450302    -0.811069    
H    -2.237646    -2.541067    1.003085    
H    -3.689619    -1.956206    0.213781    
C    -3.039599    1.007814    0.198702    
C    -3.259984    1.612345    -1.172356    
H    -2.683481    1.706937    0.963087    
H    -4.004485    0.660730    0.603796    
H    -2.918993    -0.500800    0.247021    
H    -3.613153    0.864612    -1.889667    
H    -4.021441    2.400442    -1.128078    
H    -2.350972    2.052690    -1.595010    
Pt    -1.281751    -0.269347    0.127960
    
35
6Pt SCF Done:  E(RB3LYP) =  -810.919310241
H    -4.643042    2.015510    0.102852    
C    -3.835789    1.287207    0.082926    
C    -2.492924    1.768922    0.009226    
C    -4.100508    -0.039506    0.127667    
C    -1.431271    0.849300    -0.021740    
C    -2.178895    3.137413    -0.031377    
C    -3.041103    -0.995882    0.105427    
H    -5.125083    -0.399688    0.183591    
N    -0.130125    1.256485    -0.096683    
C    -1.710301    -0.551285    0.031571    
C    -0.866061    3.527540    -0.096088    
H    -2.980702    3.872168    -0.008947    
C    -3.256233    -2.384541    0.156200    
C    0.135235    2.556262    -0.128266    
N    -0.660155    -1.405221    0.012857    
H    -0.585085    4.575095    -0.125455    
C    -2.183126    -3.238987    0.134496    
H    -4.273246    -2.766703    0.212897    
H    1.180660    2.841314    -0.184826    
C    -0.892338    -2.704140    0.062492    
H    -2.316314    -4.315312    0.172572    
H    -0.021556    -3.356530    0.044591    
C    2.806852    -2.100669    0.063750    
H    2.530535    -1.655251    1.035169    
H    2.515719    -3.150516    0.079635    
H    3.882691    -1.973358    -0.057632    
C    2.891651    0.953496    -0.278181    
C    3.332910    1.480328    1.070082    
H    2.649895    1.760280    -0.982819    
H    3.699177    0.377559    -0.749701    
H    2.367548    -1.684923    -0.891606    
H    3.648736    0.675284    1.743540    
H    4.190670    2.158465    0.965690    
H    2.545039    2.039308    1.590551    
Pt    1.246125    -0.272363    -0.131698
   
24
1Pd SCF Done:  E(RB3LYP) = -700.234932661
H    -4.108474    1.227518    0.000249    
C    -3.022975    1.162319    0.000156    
C    -2.417638    -0.130754    0.000058    
C    -2.263732    2.282861    0.000126    
C    -1.016980    -0.242055    -0.000048    
C    -3.161985    -1.324701    0.000056    
C    -0.837655    2.204536    0.000027    
H    -2.725568    3.267328    0.000186    
N    -0.387275    -1.443491    -0.000174    
C    -0.215124    0.943912    -0.000024    
C    -2.512272    -2.532243    -0.000070    
H    -4.248873    -1.276068    0.000151    
C    -0.014418    3.343617    -0.000020    
C    -1.112622    -2.547110    -0.000191    
N    1.143482    0.827829    -0.000053    
H    -3.058424    -3.469872    -0.000086    
C    1.349447    3.200182    -0.000102    
H    -0.470567    4.331255    0.000010    
H    -0.569191    -3.489842    -0.000327    
C    1.901098    1.917620    -0.000098    
H    2.012199    4.059258    -0.000151    
H    2.974875    1.769911    -0.000125    
H    3.243004    -0.636949    0.000156    
Pd    1.774059    -1.111783    0.000050
 
32
7Pd SCF Done:  E(RB3LYP) =  -780.134099362     
H    -3.781521    2.765066    0.142877    
C    -3.139006    1.888234    0.111014    
C    -1.727405    2.081275    0.017030    
C    -3.667166    0.642955    0.156156    
C    -0.875114    0.963977    -0.017271    
C    -1.131041    3.353160    -0.050604    
C    -2.829629    -0.512822    0.106323    
H    -4.742645    0.497828    0.225956    
N    0.473347    1.083406    -0.099167    
C    -1.435915    -0.352585    0.020372    
C    0.232132    3.459470    -0.154506    
H    -1.760279    4.240408    -0.025896    
C    -3.337341    -1.823158    0.132928    
C    1.001932    2.291118    -0.175479    
N    -0.596069    -1.423011    -0.040631    
H    0.721864    4.425736    -0.218301    
C    -2.475269    -2.887737    0.071080    
H    -4.412040    -1.978387    0.199903    
H    2.085518    2.344388    -0.260340    
C    -1.101985    -2.649207    -0.016780    
H    -2.834479    -3.911441    0.086927    
H    -0.395713    -3.470270    -0.070172    
Pd    1.390931    -0.909276    -0.124098    
C    3.775909    -0.505158    0.106901    
C    4.335593    0.840519    0.520672    
H    3.117290    -0.391400    -0.807725    
H    4.531281    -1.205812    -0.257585    
H    3.309486    -1.019662    0.967073    
H    5.176202    0.703474    1.206611    
H    4.703088    1.413778    -0.335441    
H    3.593637    1.445897    1.051440    
H    1.810365    -2.395903    -0.185240
    
32
TS7Pd-8Pd SCF Done:  E(RB3LYP) =  -780.110580806     
H    -4.414959    1.970468    0.133898    
C    -3.596632    1.254764    0.105911    
C    -2.261129    1.752159    0.008589    
C    -3.840673    -0.075842    0.161742    
C    -1.188042    0.845619    -0.027996    
C    -1.954237    3.122364    -0.054442    
C    -2.770119    -1.020883    0.123835    
H    -4.859104    -0.450152    0.235561    
N    0.101921    1.254726    -0.117801    
C    -1.446465    -0.560207    0.028776    
C    -0.644976    3.521794    -0.148251    
H    -2.759983    3.853030    -0.029027    
C    -2.969184    -2.411761    0.175735    
C    0.358778    2.548883    -0.177101    
N    -0.386328    -1.404334    -0.014020    
H    -0.374862    4.571471    -0.199957    
C    -1.887675    -3.254451    0.131945    
H    -3.980784    -2.805344    0.249752    
H    1.405841    2.839532    -0.250736    
C    -0.603685    -2.708419    0.036004    
H    -2.007499    -4.332282    0.169564    
H    0.272755    -3.349770    -0.001502    
Pd    1.490782    -0.390647    -0.159053    
C    3.319579    0.773911    -0.250560    
C    3.541688    1.341111    1.128560    
H    2.919271    1.466022    -0.999044    
H    4.257365    0.398063    -0.678748    
H    3.107981    -0.790451    -0.280503    
H    3.904907    0.580840    1.826552    
H    4.305343    2.128927    1.091847    
H    2.638729    1.778011    1.566275    
H    2.558507    -1.655654    -0.214267
  
32
8Pd SCF Done:  E(RB3LYP) =  -780.122183139     
H    -3.711656    2.779983    0.117202    
C    -3.088736    1.889013    0.089683    
C    -1.672867    2.055153    0.002582    
C    -3.643246    0.655821    0.137421    
C    -0.838973    0.922560    -0.037237    
C    -1.064298    3.320723    -0.044294    
C    -2.825531    -0.513505    0.103506    
H    -4.721877    0.533713    0.203786    
N    0.515534    1.035537    -0.122761    
C    -1.427795    -0.384222    0.016683    
C    0.300920    3.415129    -0.124742    
H    -1.685659    4.213357    -0.015124    
C    -3.354396    -1.815910    0.154482    
C    1.057102    2.241897    -0.162622    
N    -0.606425    -1.459384    -0.015513    
H    0.804215    4.375655    -0.161083    
C    -2.509545    -2.895423    0.120139    
H    -4.431804    -1.952007    0.221259    
H    2.141026    2.292753    -0.228794    
C    -1.131212    -2.669353    0.034667    
H    -2.886718    -3.912259    0.158105    
H    -0.433989    -3.504874    0.006509    
Pd    1.510462    -0.830186    -0.170767    
C    3.383617    -0.012758    -0.298847    
C    3.847147    0.383364    1.074901    
H    3.263538    0.822748    -0.998684    
H    4.041073    -0.752536    -0.766110    
H    2.268392    -2.394216    -0.625429    
H    3.956842    -0.479836    1.739856    
H    4.835932    0.861879    1.018566    
H    3.177213    1.096756    1.568906    
H    2.345358    -2.380546    0.186300
 
24
1Ni SCF Done:  E(RB3LYP) =  -2120.00998694
H    1.660621    3.594745    -0.000175    
C    1.012656    2.721447    -0.000131    
C    1.614213    1.424714    -0.000075    
C    -0.335738    2.865629    -0.000133    
C    0.785635    0.295762    -0.000020    
C    3.002171    1.192132    -0.000073    
C    -1.200603    1.727043    -0.000077    
H    -0.785139    3.855827    -0.000177    
N    1.255215    -0.975347    0.000031    
C    -0.628533    0.449252    -0.000018    
C    3.473908    -0.097561    -0.000019    
H    3.689386    2.035581    -0.000115    
C    -2.605297    1.799892    -0.000077    
C    2.564828    -1.162162    0.000031    
N    -1.374027    -0.689052    0.000039    
H    4.538466    -0.307443    -0.000016    
C    -3.345441    0.643346    -0.000024    
H    -3.093425    2.772113    -0.000122    
H    2.917534    -2.191199    0.000072    
C    -2.697913    -0.595898    0.000034    
H    -4.430144    0.667846    -0.000024    
H    -3.253883    -1.526552    0.000078    
H    -1.503263    -3.037418    0.000125    
Ni    -0.312421    -2.206939    0.000120
    
32
7Ni SCF Done:  E(RB3LYP) =  -2160.55942910     
H    -3.166073    3.071114    0.192851    
C    -2.641386    2.119747    0.145280    
C    -1.216628    2.131638    0.030591    
C    -3.328479    0.951938    0.187839    
C    -0.530895    0.910336    -0.017642    
C    -0.440362    3.301174    -0.051407    
C    -2.651989    -0.305232    0.112372    
H    -4.412719    0.951737    0.271875    
N    0.817451    0.811295    -0.119473    
C    -1.254973    -0.313516    0.011138    
C    0.921877    3.198160    -0.187107    
H    -0.925914    4.274200    -0.017628    
C    -3.300625    -1.552643    0.122338    
C    1.515500    1.930940    -0.217686    
N    -0.524811    -1.456053    -0.084495    
H    1.548061    4.080596    -0.269150    
C    -2.555846    -2.701888    0.027155    
H    -4.384818    -1.595516    0.201252    
H    2.592086    1.831282    -0.330816    
C    -1.163948    -2.619487    -0.077393    
H    -3.025926    -3.679835    0.028348    
H    -0.553606    -3.512059    -0.158377    
C    3.521649    -1.074162    0.095873    
C    4.416931    0.078710    0.509468    
H    2.945196    -0.816522    -0.839744    
H    4.074972    -1.967795    -0.198084    
H    2.895700    -1.403460    0.953347    
H    5.190877    -0.280417    1.193110    
H    4.925846    0.531278    -0.346538    
H    3.869680    0.861571    1.042546    
Ni    1.325119    -1.128826    -0.149381    
H    1.529870    -2.560028    -0.257463  
  
32
TS7Ni-8Ni SCF Done:  E(RB3LYP) =  -2160.54128196     
H    -4.332661    1.946070    0.145311    
C    -3.504574    1.241844    0.113525    
C    -2.175936    1.758374    0.003416    
C    -3.733373    -0.092876    0.177397    
C    -1.101415    0.859627    -0.037777    
C    -1.866225    3.127517    -0.067556    
C    -2.652423    -1.027397    0.135386    
H    -4.747662    -0.476054    0.261275    
N    0.194943    1.247195    -0.139628    
C    -1.343335    -0.540513    0.027025    
C    -0.553649    3.516256    -0.171631    
H    -2.666335    3.864187    -0.039792    
C    -2.809332    -2.423597    0.195409    
C    0.450735    2.543231    -0.204656    
N    -0.251244    -1.340580    -0.023369    
H    -0.278617    4.564358    -0.228725    
C    -1.699681    -3.230877    0.145633    
H    -3.806245    -2.850880    0.280369    
H    1.494927    2.837640    -0.285171    
C    -0.430772    -2.652164    0.035101    
H    -1.786889    -4.311569    0.189692    
H    0.460173    -3.272285    -0.007281    
C    3.115055    0.725076    -0.260360    
C    3.347717    1.243862    1.141534    
H    2.774600    1.460505    -0.996983    
H    4.053642    0.333825    -0.676198    
H    2.837359    -0.786115    -0.323649    
H    3.674227    0.443762    1.814001    
H    4.140253    2.002651    1.148870    
H    2.458957    1.695336    1.593844    
Ni    1.391796    -0.313650    -0.176612    
H    2.267115    -1.568325    -0.237014 
   
32
8Ni SCF Done:  E(RB3LYP) =  -2160.54429728     
H    -3.134691    3.047356    0.155299    
C    -2.612411    2.094516    0.110880    
C    -1.186149    2.107295    0.012920    
C    -3.302010    0.928713    0.149086    
C    -0.495912    0.888046    -0.049734    
C    -0.419441    3.284534    -0.021237    
C    -2.621149    -0.325876    0.095533    
H    -4.386915    0.929570    0.223812    
N    0.859337    0.805187    -0.149322    
C    -1.222559    -0.336374    -0.002674    
C    0.946648    3.194560    -0.108763    
H    -0.914777    4.252093    0.024716    
C    -3.266359    -1.575072    0.137257    
C    1.549840    1.935380    -0.171780    
N    -0.491424    -1.472933    -0.053299    
H    1.571638    4.081178    -0.132821    
C    -2.519386    -2.725748    0.083313    
H    -4.350878    -1.617866    0.212505    
H    2.629984    1.852907    -0.244326    
C    -1.126330    -2.632196    -0.011287    
H    -2.987872    -3.704076    0.113998    
H    -0.514874    -3.531355    -0.053163    
C    3.323488    -0.591379    -0.362095    
C    3.861374    -0.352873    1.028424    
H    3.402985    0.274523    -1.028906    
H    3.841857    -1.421505    -0.855360    
H    1.892705    -2.542986    -0.655238    
H    3.786133    -1.246355    1.659317    
H    4.927281    -0.086485    0.997959    
H    3.346988    0.457166    1.559347    
H    1.931004    -2.548697    0.153067    
Ni    1.461650    -1.031514    -0.216104
    
24
1Pt SCF Done:  E(RB3LYP) =  -691.677951531     
H    4.654097    -0.394451    -0.000105    
C    3.625550    -0.041599    -0.000078    
C    2.573317    -1.006789    -0.000066    
C    3.351681    1.284979    -0.000055    
C    1.239921    -0.569935    -0.000027    
C    2.793659    -2.396536    -0.000094    
C    2.004219    1.759431    -0.000022    
H    4.154990    2.017690    -0.000063    
N    0.189335    -1.426103    -0.000009    
C    0.955016    0.827253    -0.000008    
C    1.722614    -3.253818    -0.000079    
H    3.812709    -2.777326    -0.000128    
C    1.669128    3.124317    -0.000005    
C    0.425882    -2.725782    -0.000034    
N    -0.349820    1.230987    0.000021    
H    1.860524    -4.330125    -0.000102    
C    0.350146    3.502602    0.000024    
H    2.461457    3.869498    -0.000015    
H    -0.442221    -3.381376    -0.000014    
C    -0.647492    2.527333    0.000035    
H    0.058441    4.547537    0.000038    
H    -1.698762    2.788109    0.000056    
H    -2.900308    0.736078    0.000075    
Pt    -1.682300    -0.255110    0.000034
    
32
7Pt SCF Done:  E(RB3LYP) =  -771.586898203     
H    -4.311108    2.473007    -0.126996    
C    -3.574951    1.672915    -0.104627    
C    -2.192928    2.021203    -0.015419    
C    -3.962900    0.376680    -0.156560    
C    -1.226001    1.003164    0.006612    
C    -1.734413    3.348256    0.060201    
C    -3.003127    -0.680762    -0.118865    
H    -5.016209    0.114752    -0.222606    
N    0.103458    1.259586    0.083522    
C    -1.638337    -0.362913    -0.037755    
C    -0.388730    3.595270    0.158769    
H    -2.452866    4.165079    0.046074    
C    -3.356599    -2.040465    -0.152316    
C    0.502673    2.516733    0.166925    
N    -0.677845    -1.329355    0.013917    
H    -0.003356    4.607285    0.228617    
C    -2.375673    -2.998310    -0.100443    
H    -4.406004    -2.319606    -0.216469    
H    1.574431    2.683883    0.246881    
C    -1.038470    -2.608552    -0.015497    
H    -2.614503    -4.056414    -0.121905    
H    -0.239188    -3.339118    0.030937    
C    3.559957    0.033590    -0.205953    
C    3.913997    1.461470    -0.558896    
H    3.235054    -0.534954    -1.088841    
H    4.390587    -0.541480    0.212973    
H    2.864920    0.024998    0.713677    
H    4.123189    2.069467    0.326545    
H    4.812810    1.477754    -1.181986    
H    3.120887    1.944699    -1.138181    
Pt    1.233240    -0.643846    0.101211    
H    1.842332    -2.090630    0.157680  
  
32
TS7Pt-8Pt SCF Done:  E(RB3LYP) =  -771.565596493     
H    4.705016    1.840284    -0.121788    
C    3.859544    1.156716    -0.100972    
C    2.543743    1.706178    -0.011160    
C    4.053368    -0.182455    -0.158491    
C    1.440242    0.839007    0.016020    
C    2.283725    3.085721    0.053268    
C    2.947685    -1.086658    -0.130614    
H    5.057459    -0.594441    -0.226409    
N    0.161527    1.287443    0.099538    
C    1.645461    -0.571155    -0.043720    
C    0.987138    3.526467    0.139358    
H    3.112845    3.789824    0.035026    
C    3.085881    -2.484582    -0.184855    
C    -0.051403    2.591853    0.160041    
N    0.546678    -1.365164    -0.011613    
H    0.750967    4.584189    0.191472    
C    1.966492    -3.277493    -0.151339    
H    4.078979    -2.923476    -0.252630    
H    -1.086122    2.919395    0.228237    
C    0.706091    -2.679597    -0.064115    
H    2.038444    -4.359417    -0.191139    
H    -0.196864    -3.281858    -0.035683    
C    -2.991664    1.059798    0.204955    
C    -3.217459    1.645445    -1.170716    
H    -2.609556    1.766424    0.950529    
H    -3.944344    0.713419    0.624234    
H    -2.884590    -0.640267    0.246129    
H    -3.610822    0.900018    -1.868297    
H    -3.954087    2.457395    -1.120507    
H    -2.306940    2.053659    -1.621711    
Pt    -1.305828    -0.292063    0.124488    
H    -2.241790    -1.627751    0.134245
    
32
8Pt  SCF Done:  E(RB3LYP) =  -771.576938170      
H    -4.181986    2.591938    0.099199    
C    -3.493650    1.750322    0.082008    
C    -2.093809    2.022451    0.000477    
C    -3.954564    0.478667    0.136328    
C    -1.182541    0.953535    -0.024256    
C    -1.574671    3.326961    -0.056788    
C    -3.051659    -0.626896    0.114585    
H    -5.021434    0.277254    0.197914    
N    0.163785    1.160484    -0.103259    
C    -1.669479    -0.389514    0.034935    
C    -0.218398    3.515865    -0.133716    
H    -2.256101    4.174880    -0.039670    
C    -3.474553    -1.967290    0.169568    
C    0.623374    2.403442    -0.155430    
N    -0.761713    -1.393543    0.011855    
H    0.215567    4.509130    -0.179256    
C    -2.544214    -2.974725    0.144781    
H    -4.537536    -2.190461    0.231472    
H    1.700504    2.524429    -0.219831    
C    -1.187057    -2.642913    0.065197    
H    -2.839035    -4.018259    0.185767    
H    -0.424918    -3.419075    0.044405    
C    3.128592    0.382040    -0.236597    
C    3.577305    0.879323    1.120704    
H    3.008908    1.193921    -0.966895    
H    3.872318    -0.299988    -0.663624    
H    2.167543    -2.032969    -0.575821    
H    3.746014    0.056872    1.823865    
H    4.525847    1.426985    1.039378    
H    2.855317    1.557759    1.591934    
Pt    1.305304    -0.581806    -0.125341    
H    2.232710    -2.007778    0.276845
 
30
TS2Pd-9Pd SCF Done:  E(RB3LYP) =  -778.924250765     
H    -4.888942    -0.794450    0.052902    
C    -3.897918    -0.346690    0.048390    
C    -2.763027    -1.209946    -0.024353    
C    -3.744837    0.995969    0.112012    
C    -1.469605    -0.658125    -0.033063    
C    -2.877272    -2.609339    -0.087269    
C    -2.444593    1.585798    0.105956    
H    -4.610407    1.651871    0.169263    
N    -0.359235    -1.439041    -0.097885    
C    -1.305143    0.764109    0.030284    
C    -1.746498    -3.381775    -0.153089    
H    -3.865377    -3.064718    -0.082423    
C    -2.242279    2.975270    0.174832    
C    -0.497515    -2.756453    -0.156222    
N    -0.045161    1.270927    0.017988    
H    -1.800069    -4.464366    -0.202301    
C    -0.966007    3.474361    0.168557    
H    -3.102525    3.638738    0.233974    
H    0.415548    -3.340672    -0.206187    
C    0.106814    2.580833    0.088171    
H    -0.772551    4.540749    0.222830    
H    1.125830    2.960531    0.082290    
C    3.164160    0.933351    -0.505771    
H    2.836625    1.932159    -0.230256    
H    3.418542    0.786945    -1.553250    
C    3.575732    0.044897    0.452541    
H    3.513510    0.285789    1.511466    
H    4.196206    -0.808341    0.200208    
H    2.266013    -1.670180    -0.230968    
Pd    1.447290    -0.365067    -0.109506
  
30
9Pd SCF Done:  E(RB3LYP) =  -778.927523853     
H    -4.683157    -0.231410    -0.000253    
C    -3.644291    0.090214    -0.000160    
C    -2.624309    -0.909712    -0.000181    
C    -3.328413    1.406221    0.000043    
C    -1.273185    -0.522537    -0.000151    
C    -2.908129    -2.286731    -0.000096    
C    -1.965248    1.831315    0.000066    
H    -4.108070    2.164381    0.000167    
N    -0.266229    -1.436758    0.000088    
C    -0.937711    0.871395    -0.000237    
C    -1.880468    -3.194730    0.000116    
H    -3.944638    -2.617603    -0.000186    
C    -1.587100    3.186081    0.000399    
C    -0.563424    -2.728337    0.000240    
N    0.373497    1.218111    -0.000533    
H    -2.067481    -4.263510    0.000217    
C    -0.257428    3.521917    0.000283    
H    -2.356648    3.955212    0.000728    
H    0.273921    -3.419124    0.000515    
C    0.695530    2.497743    -0.000284    
H    0.065787    4.557831    0.000574    
H    1.758674    2.735701    -0.000735    
Pd    1.653099    -0.575277    0.000046    
C    3.567436    0.266455    -0.684860    
H    3.280642    1.148171    -1.255273    
H    4.071153    -0.514348    -1.247937    
C    3.567473    0.266521    0.684768    
H    4.071254    -0.514169    1.247929    
H    3.280630    1.148322    1.255034    
H    2.400096    -1.931043    0.000552
    
30
TS2Ni-9Ni SCF Done:  E(RB3LYP) =  -2159.34231858     
H    -4.823907    -0.794529    0.002840    
C    -3.833249    -0.346074    0.013801    
C    -2.694776    -1.207376    -0.047308    
C    -3.685301    0.998500    0.090972    
C    -1.412883    -0.640344    -0.038731    
C    -2.775703    -2.609375    -0.110471    
C    -2.387354    1.596481    0.107524    
H    -4.555504    1.648531    0.144576    
N    -0.275742    -1.379676    -0.079871    
C    -1.254449    0.772747    0.029388    
C    -1.621914    -3.351252    -0.154972    
H    -3.750690    -3.092064    -0.120873    
C    -2.167440    2.981235    0.206779    
C    -0.384330    -2.701342    -0.135962    
N    0.018603    1.245332    0.030103    
H    -1.649159    -4.434964    -0.201943    
C    -0.880843    3.455850    0.231830    
H    -3.015877    3.659379    0.269141    
H    0.541360    -3.266492    -0.164215    
C    0.183972    2.553072    0.139890    
H    -0.671364    4.517098    0.317783    
H    1.204140    2.927069    0.160195    
C    2.927615    0.832532    -0.598009    
H    2.648795    1.868741    -0.441167    
H    3.181129    0.560124    -1.621511    
C    3.299247    0.033246    0.448567    
H    3.211199    0.377687    1.478510    
H    3.920727    -0.843641    0.305065    
H    2.054281    -1.541765    -0.163743    
Ni    1.316726    -0.305598    -0.099070 

30
9Ni SCF Done:  E(RB3LYP) =  -2159.34639395     
H    4.396993    0.383425    -0.000386    
C    3.320041    0.534684    -0.000312    
C    2.471293    -0.615834    -0.000255    
C    2.800922    1.786954    -0.000201    
C    1.082720    -0.432042    -0.000164    
C    2.940421    -1.941806    -0.000221    
C    1.386903    1.997079    -0.000063    
H    3.454906    2.655854    -0.000201    
N    0.197595    -1.462237    0.000031    
C    0.535940    0.883051    -0.000105    
C    2.040493    -2.978513    -0.000016    
H    4.011398    -2.133580    -0.000296    
C    0.776917    3.264314    0.000123    
C    0.669559    -2.701890    0.000128    
N    -0.815792    0.976711    -0.000114    
H    2.371259    -4.011924    0.000071    
C    -0.593212    3.355557    0.000251    
H    1.395013    4.159688    0.000193    
H    -0.063825    -3.501630    0.000301    
C    -1.356439    2.182466    0.000090    
H    -1.093896    4.318295    0.000419    
H    -2.444313    2.237588    0.000166    
C    -3.507660    -0.392970    0.681961    
H    -3.373874    0.522459    1.256340    
H    -3.852217    -1.255924    1.245361    
C    -3.507468    -0.393269    -0.682211    
H    -3.851843    -1.256491    -1.245318    
H    -3.373545    0.521890    -1.256974    
H    -2.070199    -2.243524    0.000652    
Ni    -1.626466    -0.867290    0.000222
    
30
TS2Pt-9Pt SCF Done:  E(RB3LYP) =  -770.379043981     
H    -4.936570    -0.792159    -0.000319    
C    -3.948086    -0.338542    -0.000251    
C    -2.805585    -1.197694    -0.000170    
C    -3.809178    1.008738    -0.000243    
C    -1.523474    -0.626805    -0.000084    
C    -2.884318    -2.601446    -0.000172    
C    -2.514694    1.615459    -0.000156    
H    -4.683890    1.654909    -0.000303    
N    -0.389140    -1.370047    -0.000006    
C    -1.377807    0.793169    -0.000077    
C    -1.730255    -3.343956    -0.000092    
H    -3.859060    -3.084688    -0.000238    
C    -2.304746    3.005381    -0.000144    
C    -0.494096    -2.690285    -0.000010    
N    -0.116348    1.292460    0.000007    
H    -1.756959    -4.428683    -0.000091    
C    -1.023591    3.497769    -0.000057    
H    -3.160303    3.677369    -0.000202    
H    0.434925    -3.252821    0.000053    
C    0.052516    2.606470    0.000017    
H    -0.828485    4.565205    -0.000046    
H    1.077286    2.965957    0.000084    
Pt    1.409329    -0.190930    0.000100    
C    3.142000    0.972057    0.000196    
H    3.226903    1.550928    0.919419    
H    3.227015    1.550912    -0.919027    
C    3.627397    -0.366820    0.000237    
H    4.059276    -0.772782    0.912840    
H    4.059398    -0.772795    -0.912304    
H    2.497850    -1.413199    0.000158
    
30
9Pt SCF Done:  E(RB3LYP) =  -770.390095895     
H    4.935229    -0.566773    -0.000041    
C    3.928776    -0.154951    -0.000033    
C    2.824625    -1.061267    -0.000027    
C    3.730325    1.184308    -0.000028    
C    1.515997    -0.552870    -0.000019    
C    2.979564    -2.458957    -0.000025    
C    2.410317    1.729449    -0.000017    
H    4.574499    1.869864    -0.000032    
N    0.427916    -1.371205    -0.000009    
C    1.304700    0.862820    -0.000015    
C    1.872051    -3.268959    -0.000015    
H    3.980728    -2.884914    -0.000030    
C    2.148739    3.111488    -0.000007    
C    0.603057    -2.686643    -0.000007    
N    0.027021    1.317860    -0.000004    
H    1.960536    -4.350271    -0.000014    
C    0.851730    3.558107    0.000005    
H    2.980236    3.813111    -0.000010    
H    -0.296433    -3.293837    0.000002    
C    -0.186775    2.620852    0.000005    
H    0.618048    4.617780    0.000011    
H    -1.225623    2.947390    0.000009    
C    -3.190412    0.673608    0.692488    
H    -2.853356    1.541300    1.257460    
H    -3.799674    -0.030986    1.251599    
C    -3.190449    0.673584    -0.692418    
H    -3.799742    -0.031030    -1.251470    
H    -2.853424    1.541256    -1.257440    
H    -2.307170    -1.659379    0.000025    
Pt    -1.419383    -0.365686    0.000009
   
30
TS9Pd-10Pd SCF Done:  E(RB3LYP) =  -778.876785835    
H    -3.864062    2.584721    0.109763    
C    -3.179980    1.739641    0.084785    
C    -1.776646    2.001834    0.022017    
C    -3.650147    0.470040    0.111202    
C    -0.876910    0.924016    -0.011869    
C    -1.232582    3.298396    -0.010271    
C    -2.757053    -0.644925    0.078338    
H    -4.719255    0.276099    0.157886    
N    0.465954    1.104942    -0.073209    
C    -1.372794    -0.416222    0.017898    
C    0.127939    3.464325    -0.069840    
H    -1.897948    4.158935    0.012461    
C    -3.190828    -1.982015    0.101784    
C    0.950946    2.333506    -0.098810    
N    -0.469857    -1.428526    -0.014912    
H    0.576955    4.451964    -0.095104    
C    -2.268073    -2.996219    0.066471    
H    -4.256119    -2.198616    0.147019    
H    2.034205    2.426244    -0.140455    
C    -0.907493    -2.677043    0.008744    
H    -2.571105    -4.037975    0.082249    
H    -0.152439    -3.458049    -0.020138    
C    3.450615    0.083312    -0.244726    
H    3.659790    0.468647    -1.244144    
C    4.225680    0.321196    0.803624    
H    4.050800    -0.129048    1.778859    
H    5.084870    0.987562    0.729618    
Pd    1.547620    -0.728485    -0.119101    
H    3.102879    -1.423980    -0.219077    
H    2.410056    -2.163514    -0.153781 
  
30
10Pd SCF Done:  E(RB3LYP) = -778.884089516
H    -3.610647    2.845854    0.085034    
C    -3.004779    1.942982    0.066121    
C    -1.584895    2.081395    -0.001458    
C    -3.584509    0.720595    0.105643    
C    -0.775982    0.932315    -0.026102    
C    -0.946069    3.332834    -0.045245    
C    -2.789985    -0.465024    0.079602    
H    -4.666132    0.620046    0.156931    
N    0.582251    1.015634    -0.087060    
C    -1.389595    -0.361210    0.013195    
C    0.421663    3.395950    -0.109522    
H    -1.547174    4.239583    -0.028316    
C    -3.342541    -1.758010    0.116360    
C    1.157601    2.208104    -0.128936    
N    -0.586148    -1.451600    -0.016525    
H    0.945522    4.345455    -0.146070    
C    -2.516782    -2.852606    0.086677    
H    -4.422954    -1.875503    0.168053    
H    2.243010    2.217613    -0.174681    
C    -1.133568    -2.652847    0.019608    
H    -2.912868    -3.862524    0.113793    
H    -0.452012    -3.500990    -0.005012    
C    3.371353    -0.100953    -0.215475    
H    3.813914    -0.205335    -1.209909    
C    3.986784    0.425933    0.824553    
H    3.536864    0.492026    1.815004    
H    4.999890    0.821682    0.734209    
Pd    1.526962    -0.855334    -0.114856    
H    2.243267    -2.462634    -0.502209    
H    2.404151    -2.374901    0.291520  
  
28
11Pd SCF Done:  E(RB3LYP) = -777.678379642
H    4.253656    1.821571    0.000044    
C    3.414768    1.129540    0.000000    
C    2.091378    1.667817    -0.000002    
C    3.622811    -0.208197    -0.000043    
C    0.992336    0.791830    -0.000024    
C    1.824452    3.047358    0.000006    
C    2.524511    -1.121394    -0.000057    
H    4.632630    -0.611963    -0.000052    
N    -0.287984    1.246806    -0.000039    
C    1.211748    -0.621507    -0.000001    
C    0.525247    3.488568    0.000008    
H    2.652854    3.752584    0.000013    
C    2.683411    -2.518632    -0.000111    
C    -0.511189    2.552075    -0.000011    
N    0.124967    -1.431148    0.000114    
H    0.285579    4.546818    -0.000030    
C    1.575593    -3.327778    -0.000063    
H    3.685009    -2.943486    -0.000173    
H    -1.548631    2.872142    0.000010    
C    0.305881    -2.740207    0.000084    
H    1.664684    -4.409272    -0.000130    
H    -0.590530    -3.356269    0.000224    
C    -3.471486    0.611548    -0.000204    
H    -3.827837    1.634691    -0.000345    
C    -3.984628    -0.578582    -0.000279    
H    -3.236490    -1.465263    -0.000739    
H    -4.998768    -0.972617    0.000425    
Pd    -1.710001    -0.274200    0.000096
    
30
TS9Ni-10Ni SCF Done:  E(RB3LYP) =  -2159.30834756     
H    -3.815581    2.569213    0.097378    
C    -3.124246    1.729980    0.075584    
C    -1.721677    2.003923    0.017656    
C    -3.587856    0.455957    0.101892    
C    -0.825956    0.927933    -0.012348    
C    -1.164719    3.295439    -0.012889    
C    -2.688828    -0.655791    0.075397    
H    -4.656380    0.258159    0.144753    
N    0.520722    1.078482    -0.069785    
C    -1.311716    -0.407239    0.020485    
C    0.199329    3.441287    -0.065941    
H    -1.817810    4.165362    0.006838    
C    -3.090640    -2.003119    0.100446    
C    1.015668    2.304432    -0.091716    
N    -0.374776    -1.387110    -0.005133    
H    0.659453    4.423874    -0.088206    
C    -2.139355    -2.992816    0.072659    
H    -4.149525    -2.249643    0.140846    
H    2.099019    2.390030    -0.125580    
C    -0.784483    -2.647100    0.021015    
H    -2.417655    -4.041420    0.090210    
H    -0.015574    -3.414254    -0.000539    
C    3.204215    0.091172    -0.242325    
H    3.403177    0.502784    -1.235804    
C    4.031997    0.282410    0.777110    
H    3.879580    -0.186503    1.748170    
H    4.910393    0.921575    0.692017    
H    2.795699    -1.364336    -0.210687    
H    2.089913    -2.035720    -0.121848    
Ni    1.422630    -0.646200    -0.102374 
 
30
10Ni SCF Done:  E(RB3LYP) =  -2159.31049922     
H    -3.121860    3.029949    0.110208    
C    -2.590547    2.081590    0.079425    
C    -1.162119    2.104286    0.019156    
C    -3.272527    0.910014    0.099443    
C    -0.469443    0.887745    -0.024173    
C    -0.390810    3.280043    0.002817    
C    -2.583954    -0.341779    0.062497    
H    -4.358958    0.903951    0.146304    
N    0.885371    0.803881    -0.082997    
C    -1.184256    -0.340678    0.000704    
C    0.977497    3.187509    -0.048904    
H    -0.884298    4.249138    0.034207    
C    -3.218392    -1.596541    0.086226    
C    1.585173    1.927973    -0.089612    
N    -0.436773    -1.470360    -0.034266    
H    1.602323    4.074592    -0.058188    
C    -2.458236    -2.739593    0.050078    
H    -4.303955    -1.650848    0.133578    
H    2.666343    1.825325    -0.121191    
C    -1.064442    -2.636586    -0.009743    
H    -2.917554    -3.722525    0.067663    
H    -0.447069    -3.531143    -0.038135    
C    3.310081    -0.513877    -0.290696    
H    3.573434    -0.165025    -1.295274    
C    4.182385    -0.522302    0.704131    
H    3.945209    -0.906699    1.695813    
H    5.194198    -0.133760    0.580659    
H    2.524880    -2.241210    -0.245051    
H    1.786595    -2.608936    -0.146352    
Ni    1.487074    -1.020867    -0.138982 
   
28
11Ni SCF Done:  E(RB3LYP) =  -2158.11532603     
H    3.882218    1.945077    0.000121    
C    3.067259    1.225031    0.000077    
C    1.724669    1.717378    0.000047    
C    3.325416    -0.106319    0.000063    
C    0.670877    0.795129    0.000085    
C    1.380028    3.080226    -0.000100    
C    2.262630    -1.062836    0.000029    
H    4.350513    -0.469372    0.000070    
N    -0.637525    1.159621    0.000072    
C    0.940719    -0.600184    0.000080    
C    0.054999    3.441524    -0.000188    
H    2.163499    3.834968    -0.000108    
C    2.446960    -2.457006    -0.000081    
C    -0.932656    2.451493    -0.000071    
N    -0.139493    -1.418141    -0.000014    
H    -0.244140    4.484548    -0.000353    
C    1.349931    -3.283862    -0.000165    
H    3.454237    -2.868096    -0.000115    
H    -1.985279    2.714659    -0.000086    
C    0.066769    -2.725891    -0.000167    
H    1.459188    -4.363468    -0.000268    
H    -0.814352    -3.363400    -0.000230    
C    -3.476964    0.350617    -0.000137    
H    -4.048562    1.270757    -0.000350    
C    -3.759750    -0.916119    -0.000077    
H    -2.857418    -1.654850    0.000944    
H    -4.662895    -1.521600    -0.000683    
Ni    -1.785115    -0.344810    0.000153  
  
30
TS9Pt-10Pt SCF Done:  E(RB3LYP) =  -770.334211996     
H    -3.848413    2.588446    0.100265    
C    -3.168915    1.739793    0.075814    
C    -1.764040    1.994739    0.021321    
C    -3.647241    0.472328    0.097481    
C    -0.876617    0.909232    -0.013151    
C    -1.204541    3.284707    0.001367    
C    -2.761980    -0.648955    0.067856    
H    -4.717711    0.285584    0.139427    
N    0.469491    1.071795    -0.066556    
C    -1.378521    -0.424226    0.012378    
C    0.159158    3.432776    -0.046641    
H    -1.858851    4.153542    0.026126    
C    -3.196420    -1.985771    0.092620    
C    0.972086    2.296115    -0.078826    
N    -0.472798    -1.434050    -0.015438    
H    0.620451    4.414797    -0.059917    
C    -2.271663    -2.999394    0.063636    
H    -4.261460    -2.203506    0.135055    
H    2.056417    2.373706    -0.109817    
C    -0.910661    -2.684395    0.009625    
H    -2.574486    -4.041167    0.081952    
H    -0.156568    -3.465572    -0.014065    
C    3.419770    0.165536    -0.245248    
H    3.647646    0.526989    -1.250409    
C    4.225438    0.412585    0.779877    
H    4.052687    0.008226    1.775092    
H    5.105237    1.044002    0.662680    
H    3.054560    -1.476736    -0.202754    
H    2.269326    -2.250626    -0.126183    
Pt    1.563637    -0.749738    -0.116287 
   
30
10Pt SCF Done:  E(RB3LYP) =  -770.342376222     
H    -4.131144    2.612101    0.074439    
C    -3.445886    1.767873    0.062440    
C    -2.044150    2.034465    -0.004589    
C    -3.913240    0.497726    0.108311    
C    -1.140212    0.960917    -0.017847    
C    -1.513412    3.335312    -0.061342    
C    -3.015685    -0.612293    0.088850    
H    -4.981605    0.301227    0.158019    
N    0.208354    1.158647    -0.077885    
C    -1.632467    -0.378692    0.025977    
C    -0.155347    3.513374    -0.128989    
H    -2.188334    4.188620    -0.053863    
C    -3.442335    -1.952070    0.126138    
C    0.683121    2.396836    -0.136384    
N    -0.725933    -1.385377    -0.001036    
H    0.285181    4.503647    -0.177909    
C    -2.514269    -2.961957    0.098588    
H    -4.506314    -2.173568    0.175618    
H    1.764141    2.493120    -0.184885    
C    -1.155551    -2.634788    0.034223    
H    -2.812440    -4.004958    0.125191    
H    -0.396234    -3.413377    0.010877    
C    3.126636    0.325350    -0.146601    
H    3.688610    0.164813    -1.071427    
C    3.643108    1.031704    0.848357    
H    3.128447    1.183010    1.797477    
H    4.629363    1.488523    0.764538    
H    2.193192    -2.058946    -0.486057    
H    2.255386    -2.007171    0.363861    
Pt    1.330935    -0.585032    -0.081105 
   
28
11Pt SCF Done:  E(RB3LYP) =  -769.121942615     
H    -4.622204    1.684629    -0.000048    
C    -3.756182    1.027000    -0.000043    
C    -2.454960    1.618882    -0.000027    
C    -3.912281    -0.318951    -0.000048    
C    -1.331003    0.779651    -0.000023    
C    -2.227441    3.005220    -0.000010    
C    -2.780291    -1.191185    -0.000037    
H    -4.906373    -0.759877    -0.000056    
N    -0.061295    1.266382    -0.000004    
C    -1.493413    -0.634033    -0.000029    
C    -0.939007    3.480779    0.000012    
H    -3.073595    3.688802    -0.000012    
C    -2.870716    -2.593947    -0.000029    
C    0.127692    2.580608    0.000015    
N    -0.364668    -1.383028    -0.000012    
H    -0.729361    4.545308    0.000028    
C    -1.721639    -3.345613    -0.000006    
H    -3.848836    -3.070075    -0.000034    
H    1.156389    2.925358    0.000034    
C    -0.480000    -2.701669    0.000004    
H    -1.757548    -4.430158    0.000007    
H    0.445498    -3.271948    0.000018    
C    3.198114    0.742398    0.000113    
H    3.629564    1.736071    0.000104    
C    3.683243    -0.465084    0.000223    
H    2.892643    -1.349379    0.000179    
H    4.662671    -0.936580    0.000354    
Pt    1.421541    -0.151923    -0.000015 
   
30
TS9Pd-12Pda SCF Done:  E(RB3LYP) =  -778.886570636     
H    3.946499    2.248703    -0.061475    
C    3.194069    1.464411    -0.022086    
C    1.818767    1.843535    -0.077863    
C    3.552463    0.166058    0.087500    
C    0.805790    0.861924    -0.023179    
C    1.431583    3.190027    -0.175792    
C    2.561835    -0.859335    0.130258    
H    4.600406    -0.120280    0.141391    
N    -0.504525    1.205734    -0.039878    
C    1.192007    -0.528503    0.059098    
C    0.100798    3.516261    -0.211493    
H    2.197781    3.961176    -0.222357    
C    2.898556    -2.220553    0.239610    
C    -0.836735    2.486523    -0.137786    
N    0.243769    -1.480791    0.066994    
H    -0.233974    4.545246    -0.291418    
C    1.911361    -3.171939    0.267176    
H    3.947546    -2.503556    0.300165    
H    -1.900644    2.713945    -0.160780    
C    0.581396    -2.749278    0.165152    
H    2.142210    -4.228942    0.353860    
H    -0.233609    -3.473151    0.159673    
C    -4.201953    -0.717621    -0.389549    
H    -4.220477    -0.826113    -1.471191    
H    -4.816781    0.086124    0.012009    
C    -3.707962    -1.710036    0.423096    
H    -3.349888    -2.648940    0.005939    
H    -1.458064    -1.151586    -0.799696    
H    -3.924444    -1.723842    1.490231    
Pd    -2.144038    -0.219685    0.175106  
  
30
12Pda SCF Done:  E(RB3LYP) =  -778.912394109     
H    4.411493    1.835894    -0.000501    
C    3.593222    1.119515    -0.000318    
C    2.257737    1.623244    -0.000064    
C    3.841816    -0.208641    -0.000284    
C    1.150379    0.746535    0.000148    
C    2.006119    3.006314    -0.000027    
C    2.761759    -1.137569    0.000062    
H    4.859173    -0.591190    -0.000565    
N    -0.126809    1.204525    0.000282    
C    1.433429    -0.665560    0.000278    
C    0.714104    3.455385    0.000188    
H    2.843956    3.700133    -0.000160    
C    2.975907    -2.526724    0.000242    
C    -0.322559    2.516660    0.000300    
N    0.436342    -1.582908    0.000639    
H    0.477814    4.514482    0.000277    
C    1.920692    -3.410296    0.000647    
H    3.999181    -2.896521    0.000048    
H    -1.358083    2.847553    0.000391    
C    0.633321    -2.895380    0.000812    
H    2.074216    -4.483625    0.000763    
H    -0.259745    -3.513224    0.001071    
Pd    -2.043868    0.133477    -0.000361    
C    -3.871322    -0.823471    -0.685994    
H    -3.597281    -1.709569    -1.255123    
H    -4.397072    -0.053246    -1.247523    
C    -3.870048    -0.826029    0.685519    
H    -3.595016    -1.714279    1.250809    
H    -0.560033    -1.213650    0.000678    
H    -4.394725    -0.057931    1.250938  
  
7
13Pda SCF Done:  E(RB3LYP) =  -206.600358845     
Pd    0.532621    0.000000    -0.000057    
C    -1.491113    0.691959    0.000064    
H    -1.653339    1.250902    -0.920339    
H    -1.650273    1.250502    0.921279    
C    -1.491113    -0.691960    0.000064    
H    -1.653338    -1.250900    -0.920341    
H    -1.650272    -1.250502    0.921279  
  
30
TS9Ni-12Nia SCF Done:  E(RB3LYP) =  -2159.29860373  
H    3.831684    2.236756    0.048476    
C    3.092906    1.438771    0.047732    
C    1.713404    1.795346    -0.041665    
C    3.470978    0.144505    0.136035    
C    0.716393    0.796399    -0.037192    
C    1.311203    3.138205    -0.128326    
C    2.497410    -0.897449    0.123575    
H    4.521813    -0.125358    0.213026    
N    -0.600779    1.126838    -0.089792    
C    1.124343    -0.588355    0.024975    
C    -0.021773    3.449885    -0.203475    
H    2.068613    3.919262    -0.136535    
C    2.855467    -2.255824    0.201499    
C    -0.946159    2.408896    -0.177557    
N    0.195665    -1.558228    -0.016832    
H    -0.367042    4.475644    -0.277652    
C    1.886022    -3.224995    0.171303    
H    3.907410    -2.522125    0.282284    
H    -2.011949    2.623876    -0.231881    
C    0.550980    -2.822826    0.047009    
H    2.134231    -4.279960    0.230584    
H    -0.250402    -3.559536    -0.005538    
C    -3.934857    -0.671801    -0.435465    
H    -3.916007    -1.008617    -1.470025    
H    -4.578514    0.185277    -0.233713    
C    -3.452581    -1.450405    0.587126    
H    -3.043236    -2.442224    0.402553    
H    -1.378404    -1.050964    -0.725636    
H    -3.698132    -1.230963    1.626984    
Ni    -2.084946    -0.094514    0.060839    

30
12Nia SCF Done:  E(RB3LYP) =  -2159.31632039     
H    3.884864    2.110744    0.000205    
C    3.120490    1.337168    0.000141    
C    1.751758    1.746819    -0.000001    
C    3.465223    0.030953    0.000214    
C    0.715222    0.786053    -0.000139    
C    1.400754    3.104455    0.000054    
C    2.456410    -0.976336    0.000098    
H    4.508029    -0.275551    0.000349    
N    -0.599254    1.145126    -0.000276    
C    1.097962    -0.596237    -0.000160    
C    0.073531    3.454351    -0.000060    
H    2.182711    3.860027    0.000178    
C    2.764388    -2.345443    0.000223    
C    -0.889529    2.449536    -0.000283    
N    0.165805    -1.580874    -0.000404    
H    -0.240927    4.492972    0.000004    
C    1.770625    -3.301833    0.000072    
H    3.810356    -2.644971    0.000405    
H    -1.946688    2.708954    -0.000479    
C    0.452362    -2.880056    -0.000280    
H    1.999474    -4.361595    0.000198    
H    -0.395753    -3.558344    -0.000521    
C    -4.019069    -0.530856    0.000517    
H    -4.496512    -0.196888    -0.921238    
H    -4.496570    -0.197948    0.922606    
C    -3.157908    -1.615360    -0.000188    
H    -2.970784    -2.170303    -0.922367    
H    -0.843792    -1.276748    -0.000856    
H    -2.970416    -2.171205    0.921368    
Ni    -2.178685    0.098279    0.000131   
 
7
13Nia SCF Done:  E(RB3LYP) =  -1586.99170656     
C    -0.000000    -1.097423    0.705523    
H    -0.917864    -1.310606    1.258375    
H    0.917868    -1.310597    1.258373    
C    -0.000000    -1.097423    -0.705523    
H    -0.917864    -1.310606    -1.258375    
H    0.917868    -1.310597    -1.258373    
Ni    -0.000000    0.657553    0.000000
    
30
TS9Pt-12Pta SCF Done:  E(RB3LYP) =  -770.338915763     
H    3.920916    2.265076    -0.008656    
C    3.186168    1.463679    0.010996    
C    1.804443    1.814694    -0.054186    
C    3.569131    0.172411    0.103514    
C    0.804229    0.814610    -0.027026    
C    1.412958    3.159582    -0.137374    
C    2.597020    -0.869517    0.119525    
H    4.621679    -0.095325    0.163238    
N    -0.511879    1.162623    -0.055839    
C    1.218239    -0.571405    0.040042    
C    0.082434    3.483517    -0.183953    
H    2.177903    3.932840    -0.163050    
C    2.969952    -2.222871    0.209379    
C    -0.846201    2.450065    -0.135921    
N    0.295632    -1.547013    0.024644    
H    -0.258268    4.511130    -0.251901    
C    2.008884    -3.198920    0.211334    
H    4.025918    -2.477101    0.275660    
H    -1.910178    2.675204    -0.166983    
C    0.669114    -2.804916    0.106264    
H    2.265508    -4.251223    0.282388    
H    -0.124694    -3.551757    0.085667    
C    -4.237574    -0.692759    -0.450503    
H    -4.257000    -0.995897    -1.494688    
H    -4.889971    0.143785    -0.203321    
C    -3.770524    -1.547270    0.541030    
H    -3.428449    -2.550627    0.297391    
H    -1.525981    -1.185804    -0.794346    
H    -4.048665    -1.397458    1.583291    
Pt    -2.227001    -0.133838    0.066101

30
12Pta SCF Done:  E(RB3LYP) =  -770.356149907     
H    -4.669851    1.956237    0.000064    
C    -3.879616    1.209251    0.000049    
C    -2.526909    1.663566    -0.000030    
C    -4.176385    -0.108077    0.000092    
C    -1.448034    0.751206    -0.000056    
C    -2.240975    3.040145    -0.000096    
C    -3.129248    -1.072625    0.000075    
H    -5.206597    -0.454362    0.000145    
N    -0.156296    1.186849    -0.000178    
C    -1.782659    -0.652173    0.000013    
C    -0.940134    3.459748    -0.000219    
H    -3.062740    3.752851    -0.000061    
C    -3.400271    -2.452597    0.000131    
C    0.071455    2.497349    -0.000273    
N    -0.826272    -1.611728    0.000025    
H    -0.676751    4.512264    -0.000286    
C    -2.383812    -3.378360    0.000134    
H    -4.438316    -2.778549    0.000180    
H    1.115175    2.798249    -0.000412    
C    -1.076658    -2.913041    0.000084    
H    -2.580772    -4.444597    0.000188    
H    -0.208989    -3.566355    0.000101    
C    3.451820    -0.905754    0.695412    
H    3.190986    -1.801206    1.256687    
H    4.035326    -0.173029    1.250969    
C    3.451573    -0.906000    -0.695643    
H    3.190544    -1.801647    -1.256515    
H    0.194370    -1.276324    0.000036    
H    4.034860    -0.173461    -1.251676    
Pt    1.692562    0.064465    0.000046 
   
7
13Pta SCF Done:  E(RB3LYP) =  -198.025448831     
C    -1.598529    0.709571    -0.000002    
H    -1.816588    1.256346    -0.917337    
H    -1.816536    1.256312    0.917368    
C    -1.598529    -0.709571    -0.000002    
H    -1.816588    -1.256346    -0.917337    
H    -1.816536    -1.256312    0.917368    
Pt    0.339085    0.000000    -0.000001
  
23
Phen-H SCF Done:  E(RB3LYP) =  -572.261995452 
H    -1.267107    3.058953    0.000066    
C    -0.706726    2.126585    0.000042    
C    -1.436479    0.896838    0.000049    
C    0.649134    2.146119    0.000008    
C    -0.743047    -0.325953    0.000022    
C    -2.841719    0.817911    0.000090    
C    1.392040    0.926265    -0.000030    
H    1.193754    3.086715    0.000005    
N    -1.324364    -1.536731    0.000021    
C    0.682971    -0.285395    -0.000026    
C    -3.440738    -0.415339    0.000097    
H    -3.434323    1.730264    0.000114    
C    2.793897    0.853527    -0.000070    
C    -2.638715    -1.572331    0.000062    
N    1.362412    -1.456787    -0.000061    
H    -4.522026    -0.512929    0.000124    
C    3.442292    -0.366373    -0.000100    
H    3.370919    1.776106    -0.000070    
H    -3.101614    -2.557893    0.000074    
C    2.692721    -1.532010    -0.000099    
H    4.524537    -0.430345    -0.000126    
H    3.129533    -2.524600    -0.000121    
H    0.766222    -2.290702    -0.000064

30
TS1-Pd SCF Done:  E(RB3LYP) =  -778.784289410 
H    3.224088    3.051324    0.062792    
C    2.718215    2.089451    0.031238    
C    1.293344    2.076806    0.028913    
C    3.417698    0.938847    -0.013152    
C    0.561761    0.862149    -0.025433    
C    0.593776    3.294273    0.068948    
C    2.738854    -0.312486    -0.031781    
H    4.504718    0.940296    -0.021964    
N    -0.794552    0.901226    -0.073861    
C    1.323187    -0.377358    -0.027107    
C    -0.773704    3.298451    0.050945    
H    1.156942    4.223683    0.114320    
C    3.479564    -1.507897    -0.039068    
C    -1.423453    2.069984    -0.025090    
N    0.757609    -1.609049    -0.005748    
H    -1.351025    4.216210    0.085006    
C    2.852138    -2.726487    -0.032283    
H    4.565657    -1.445148    -0.046572    
H    -2.514216    2.038800    -0.050932    
C    1.464451    -2.727902    -0.012481    
H    3.402598    -3.660798    -0.033904    
H    0.875643    -3.645432    0.000427    
Pd    -2.301403    -0.548248    -0.413773    
C    -1.819361    -2.334486    0.033095    
H    -1.578031    -2.850108    -0.905297    
H    -0.405209    -1.925813    -0.001906    
C    -1.826534    -2.828967    1.437670    
H    -2.673302    -2.493740    2.042413    
H    -1.919279    -3.925366    1.359383    
H    -0.905025    -2.642929    2.017323   
 
7
13Pdc SCF Done:  E(RB3LYP) =  -206.537854323     
C    1.141102    0.517282    -0.000055    
H    1.381440    1.594344    0.000125    
C    2.382514    -0.274069    -0.000025    
H    2.995142    0.009783    0.872848    
H    2.238984    -1.355447    -0.000287    
H    2.995652    0.010208    -0.872393    
Pd    -0.668542    -0.037351    0.000004  
  
30
TS1-Ni SCF Done:  E(RB3LYP) =  -2159.21462778     
H    3.180131    3.086258    0.129293    
C    2.697086    2.113172    0.087216    
C    1.273049    2.068309    0.032409    
C    3.424662    0.977327    0.078929    
C    0.583269    0.832653    -0.022340    
C    0.532262    3.262299    0.022088    
C    2.779878    -0.291981    0.023915    
H    4.511001    1.007268    0.112630    
N    -0.771627    0.832600    -0.085124    
C    1.369481    -0.388188    -0.017601    
C    -0.835849    3.226506    -0.042805    
H    1.063089    4.210713    0.065775    
C    3.534994    -1.479293    0.005219    
C    -1.445381    1.978379    -0.090984    
N    0.808437    -1.613803    -0.062126    
H    -1.439072    4.127807    -0.052515    
C    2.917221    -2.701069    -0.056452    
H    4.620142    -1.408264    0.037741    
H    -2.536728    1.902812    -0.132116    
C    1.524574    -2.720798    -0.085812    
H    3.478744    -3.628922    -0.076655    
H    0.956705    -3.649861    -0.130012    
C    -1.804673    -2.205964    0.078779    
H    -1.744068    -2.751933    -0.876012    
H    -0.485485    -1.900807    -0.026418    
C    -1.839482    -2.858019    1.431308    
H    -1.708224    -2.126162    2.237415    
H    -2.824416    -3.307782    1.609233    
H    -1.084079    -3.644561    1.579175    
Ni    -2.094710    -0.493774    -0.205945  
  
7
13Nic SCF Done:  E(RB3LYP) =  -1586.94370821     
C    0.731527    0.503112    -0.000121    
H    0.904188    1.593114    0.000282    
C    2.007599    -0.247210    0.000017    
H    2.612640    0.040577    0.875255    
H    1.892582    -1.333218    -0.000201    
H    2.613092    0.040925    -0.874788    
Ni    -0.873473    -0.067029    0.000003 
   
30
TS1-Pt SCF Done:  E(RB3LYP) =  -770.236627223     
H    3.873476    2.796439    0.065501    
C    3.271925    1.891248    0.043752    
C    1.854293    2.024760    0.012841    
C    3.847597    0.673843    0.042077    
C    1.002422    0.889325    -0.016436    
C    1.292109    3.312192    0.005643    
C    3.044522    -0.501365    0.015089    
H    4.928812    0.562778    0.061635    
N    -0.340507    1.097756    -0.049992    
C    1.628037    -0.430216    -0.011167    
C    -0.066347    3.474183    -0.029471    
H    1.956142    4.173165    0.028395    
C    3.669255    -1.762037    0.013982    
C    -0.847185    2.326724    -0.052177    
N    0.947632    -1.602563    -0.030821    
H    -0.536141    4.451694    -0.035724    
C    2.929868    -2.914003    -0.013052    
H    4.756230    -1.801526    0.034122    
H    -1.937759    2.402465    -0.070895    
C    1.547207    -2.780521    -0.034326    
H    3.388275    -3.896849    -0.015526    
H    0.878505    -3.640859    -0.056367    
Pt    -1.910285    -0.233080    -0.148413    
C    -1.672583    -2.096998    0.054539    
H    -1.721060    -2.575486    -0.933755    
H    -0.295225    -1.836886    -0.042779    
C    -1.782372    -2.769868    1.393082    
H    -2.769432    -2.689263    1.855999    
H    -1.550298    -3.839434    1.286104    
H    -1.059255    -2.361697    2.114164 
   
7
13Ptc SCF Done:  E(RB3LYP) =  -197.996665818
C    1.302407    0.538911    -0.000040    
H    1.487709    1.624883    0.000071    
C    2.531992    -0.275624    -0.000008    
H    3.142016    -0.006082    0.876389    
H    2.358216    -1.351435    -0.000312    
H    3.142502    -0.005606    -0.875911    
Pt    -0.424831    -0.023609    0.000001  
  
30
TS3-Pd SCF Done:  E(RB3LYP) =  -778.805232490     
H    -4.782986    -1.082504    0.186036    
C    -3.858921    -0.512996    0.123969    
C    -2.634921    -1.230874    0.000950    
C    -3.869040    0.832954    0.166737    
C    -1.380600    -0.571976    -0.071820    
C    -2.679386    -2.635286    -0.045475    
C    -2.648977    1.555503    0.059849    
H    -4.797706    1.388644    0.267975    
N    -0.233707    -1.317856    -0.141570    
C    -1.406380    0.886518    -0.075236    
C    -1.522237    -3.348536    -0.159950    
H    -3.645430    -3.132368    0.007774    
C    -2.676587    2.963058    0.072274    
C    -0.320936    -2.643644    -0.194545    
N    -0.302715    1.668424    -0.217878    
H    -1.511525    -4.432238    -0.208859    
C    -1.526728    3.695778    -0.057051    
H    -3.638443    3.459084    0.183936    
H    0.617498    -3.181807    -0.261904    
C    -0.341430    2.988599    -0.209452    
H    -1.526551    4.780137    -0.049227    
H    0.626356    3.476640    -0.330819    
C    2.507782    1.290141    -0.624681    
H    0.842234    1.332295    -0.369560    
H    2.821542    1.569174    -1.635820    
C    3.450030    0.910324    0.295637    
H    3.270999    0.940783    1.372951    
H    4.490382    0.735309    0.018530    
H    2.355024    -1.935466    0.075592    
Pd    1.746814    -0.514314    -0.080976
  
7
13Pdb SCF Done:  E(RB3LYP) = -206.387284610
C    -1.268386    0.526585    0.017435    
H    -1.400467    1.609862    -0.033268    
C    -2.291338    -0.315612    -0.013272    
H    -3.309123    0.048311    -0.170446    
H    -2.180394    -1.390573    0.107550    
H    0.293643    0.054897    1.493833    
Pd    0.607711    -0.034529    -0.030927
    
30
TS3-Ni SCF Done:  E(RB3LYP) =  -2159.23672240     
H    -4.707963    -1.091518    0.229803    
C    -3.787640    -0.515972    0.166258    
C    -2.564371    -1.225252    -0.021082    
C    -3.803863    0.828635    0.272670    
C    -1.324103    -0.546640    -0.082380    
C    -2.577873    -2.625005    -0.140125    
C    -2.594000    1.567553    0.142372    
H    -4.732603    1.370481    0.432046    
N    -0.156500    -1.254351    -0.161150    
C    -1.365408    0.901397    -0.068344    
C    -1.401621    -3.302718    -0.304018    
H    -3.529598    -3.150171    -0.100772    
C    -2.598494    2.973648    0.191966    
C    -0.211975    -2.579062    -0.280746    
N    -0.263890    1.662175    -0.283095    
H    -1.369153    -4.381695    -0.412125    
C    -1.443942    3.693037    0.008278    
H    -3.542638    3.483787    0.371280    
H    0.743200    -3.090276    -0.337498    
C    -0.278231    2.983999    -0.253726    
H    -1.430404    4.776772    0.045423    
H    0.677630    3.466118    -0.454770    
C    2.415864    0.953199    -0.906832    
H    0.772505    1.209579    -0.614072    
H    2.929292    0.997280    -1.869835    
C    3.117558    0.940782    0.256585    
H    2.655852    1.126246    1.234637    
H    4.203141    0.839603    0.300116    
H    2.002294    -1.589566    0.799586    
Ni    1.590389    -0.488565    -0.063062 

7
13Nib SCF Done:  E(RB3LYP)  = -1586.95391232
C    -0.900417    0.548798    -0.005053    
H    -1.047382    1.624651    -0.137777    
C    -1.919713    -0.306389    0.030097    
H    -2.949371    0.018294    -0.137961    
H    -1.790963    -1.369025    0.232094    
H    0.981385    0.392760    1.297714    
Ni    0.775968    -0.075755    -0.050155 
       
30
TS3-Pt SCF Done:  E(RB3LYP) =  -770.263990130
H    -4.775721    -1.092075    0.148270    
C    -3.855427    -0.515566    0.096572    
C    -2.624415    -1.225327    -0.002006    
C    -3.875801    0.830190    0.129711    
C    -1.372606    -0.558765    -0.065062    
C    -2.666778    -2.630592    -0.032110    
C    -2.659055    1.560171    0.042096    
H    -4.809780    1.380114    0.212398    
N    -0.224006    -1.313022    -0.124182    
C    -1.406973    0.901837    -0.069692    
C    -1.509709    -3.346009    -0.123260    
H    -3.633958    -3.125925    0.016415    
C    -2.702658    2.967927    0.054901    
C    -0.310396    -2.640857    -0.162443    
N    -0.309945    1.699577    -0.189334    
H    -1.497429    -4.430071    -0.157313    
C    -1.560202    3.713979    -0.049687    
H    -3.672878    3.451119    0.149459    
H    0.629902    -3.175791    -0.223262    
C    -0.364844    3.017833    -0.178040    
H    -1.571970    4.798211    -0.039968    
H    0.599661    3.518015    -0.277606    
Pt    1.744807    -0.491525    -0.079442    
C    2.506437    1.283558    -0.589154    
H    0.872231    1.384985    -0.308403    
H    2.774208    1.554640    -1.615158    
C    3.473304    0.824997    0.297253    
H    3.384048    0.943205    1.377351    
H    4.479601    0.586181    -0.047729    
H    2.363807    -1.937512    -0.093187 
   
7
13Ptb SCF Done:  E(RB3LYP) =  -198.006683336 
C    -1.466968    0.539716    -0.037726    
H    -1.613078    1.611255    -0.193029    
C    -2.479119    -0.316516    0.045513    
H    -3.505581    0.025887    -0.094519    
H    -2.346653    -1.375661    0.252638    
H    0.608570    0.601509    1.380370    
Pt    0.391452    -0.028233    -0.017849
    
8
Ethane  SCF Done:  E(RB3LYP) =  -79.8692971021     
C    0.000000    0.000000    0.758050    
H    0.509057    0.882000    1.162291    
H    0.509306    -0.881857    1.162291    
H    -1.018363    -0.000144    1.162291    
C    0.000000    0.000000    -0.758050    
H    -0.509306    -0.881857    -1.162291    
H    -0.509057    0.882000    -1.162291    
H    1.018363    -0.000144    -1.162291  
  
5
Methane SCF Done:  E(RB3LYP) =  -40.5394364670 
C    0.000000    0.000000    0.000000    
H    0.629914    0.629914    0.629914    
H    -0.629914    -0.629914    0.629914    
H    -0.629914    0.629914    -0.629914    
H    0.629914    -0.629914    -0.629914

2
H2 SCF Done:  E(RB3LYP) =  -1.17978662263
H    0.000000    0.000000    0.373082    
H    0.000000    0.000000    -0.373082  
 
35
TS5Pt-14Pt SCF Done:  E(RB3LYP) =  -810.903594579 
H    -4.791087    -1.718798    0.153344    
C    -3.920975    -1.066671    0.135078    
C    -2.630505    -1.658424    -0.020022    
C    -4.061223    0.274002    0.253103    
C    -1.487018    -0.840480    -0.036113    
C    -2.440540    -3.043600    -0.169466    
C    -2.922268    1.134864    0.214488    
H    -5.045217    0.721972    0.370411    
N    -0.234520    -1.346620    -0.163851    
C    -1.639005    0.580833    0.066888    
C    -1.172741    -3.539125    -0.330893    
H    -3.303776    -3.705721    -0.163302    
C    -3.019620    2.534459    0.307987    
C    -0.091998    -2.651479    -0.319753    
N    -0.526745    1.358790    0.000529    
H    -0.991535    -4.601128    -0.461471    
C    -1.885446    3.303863    0.246724    
H    -3.998786    2.994392    0.425184    
H    0.923556    -3.018325    -0.440869    
C    -0.649487    2.674813    0.087751    
H    -1.929597    4.385806    0.313951    
H    0.268611    3.254179    0.028102    
C    2.488353    1.937493    -0.385003    
H    2.077450    2.538817    -1.204442    
H    2.437306    2.503464    0.554079    
H    3.537923    1.730657    -0.605370    
C    3.065309    -0.597025    0.725619    
C    2.948338    -2.046984    1.097940    
H    2.995060    0.068586    1.594129    
H    4.010476    -0.373357    0.225022    
H    2.474484    -0.527427    -0.931144    
H    3.040483    -2.715505    0.235706    
H    3.769832    -2.300441    1.780405    
H    2.017448    -2.271797    1.627409    
Pt    1.328010    0.260237    -0.201191 
   
35
TS14Pt-6Pt SCF Done:  E(RB3LYP) =  -810.872473019 
H    -4.800816    -1.597642    -0.073689    
C    -3.933114    -0.941858    -0.075297    
C    -2.635358    -1.535519    -0.155996    
C    -4.082675    0.400740    -0.000863    
C    -1.491186    -0.714454    -0.161541    
C    -2.444362    -2.924997    -0.229104    
C    -2.944794    1.263681    -0.006601    
H    -5.073347    0.845638    0.062925    
N    -0.240532    -1.233327    -0.223206    
C    -1.651240    0.714035    -0.091097    
C    -1.172187    -3.434176    -0.301862    
H    -3.310412    -3.583745    -0.227456    
C    -3.041844    2.665183    0.067495    
C    -0.092376    -2.551137    -0.292459    
N    -0.542608    1.472687    -0.108950    
H    -0.989707    -4.502253    -0.360699    
C    -1.901674    3.428338    0.054890    
H    -4.023632    3.129850    0.134291    
H    0.929054    -2.920767    -0.335662    
C    -0.662070    2.781101    -0.036032    
H    -1.946121    4.511478    0.110722    
H    0.264480    3.357447    -0.052985    
C    3.369673    1.208351    -0.522995    
H    3.578986    1.339690    -1.585644    
H    2.911169    2.116920    -0.116942    
H    4.312058    1.070245    0.017190    
C    1.823875    0.198538    1.780780    
C    0.985620    -0.752328    2.575737    
H    1.570439    1.250805    1.962843    
H    2.895518    0.048079    1.943362    
H    3.158290    -0.138795    -0.397447    
H    1.215516    -1.799941    2.359584    
H    1.204345    -0.592460    3.641911    
H    -0.087776    -0.587953    2.443091    
Pt    1.531768    0.059270    -0.255040  
  
32
TS7Pt-15Pt SCF Done:  E(RB3LYP) =  -771.570537223     
H    -4.808996    -1.708012    0.144722    
C    -3.936550    -1.058949    0.129062    
C    -2.647250    -1.656855    -0.011899    
C    -4.072835    0.283570    0.235607    
C    -1.501725    -0.842796    -0.024510    
C    -2.458894    -3.043507    -0.150957    
C    -2.930253    1.139462    0.202530    
H    -5.056203    0.735863    0.339952    
N    -0.249317    -1.352352    -0.144055    
C    -1.649187    0.578164    0.072986    
C    -1.190869    -3.543354    -0.299684    
H    -3.323381    -3.704085    -0.146579    
C    -3.020597    2.540252    0.283624    
C    -0.107544    -2.658650    -0.288542    
N    -0.531488    1.348678    0.018103    
H    -1.011462    -4.606591    -0.421511    
C    -1.881728    3.303914    0.227993    
H    -3.998547    3.006173    0.385772    
H    0.908799    -3.027355    -0.400036    
C    -0.646187    2.668538    0.090666    
H    -1.921673    4.386649    0.284282    
H    0.276609    3.238166    0.035946    
C    3.063338    -0.581761    0.750284    
C    3.004029    -2.055262    1.035577    
H    2.939985    0.030156    1.652129    
H    4.002666    -0.283863    0.281158    
H    2.475401    -0.477091    -0.922700    
H    3.129478    -2.668354    0.137012    
H    3.829692    -2.314520    1.710840    
H    2.079519    -2.347491    1.542934    
Pt    1.310891    0.256123    -0.166125    
H    2.252759    1.501576    -0.276798 
   
32
TS15Pt-8Pt SCF Done:  E(RB3LYP) =  -771.574764326
H    -4.912764    -1.547851    -0.835589    
C    -4.087413    -0.869214    -0.633636    
C    -2.829719    -1.424829    -0.247541    
C    -4.249741    0.469904    -0.746810    
C    -1.745984    -0.570686    0.019354    
C    -2.614253    -2.808333    -0.119065    
C    -3.167852    1.363795    -0.483028    
H    -5.208808    0.889430    -1.041495    
N    -0.529305    -1.051677    0.389349    
C    -1.918130    0.847306    -0.101070    
C    -1.379469    -3.277343    0.254024    
H    -3.433418    -3.496058    -0.319065    
C    -3.286106    2.761833    -0.587204    
C    -0.356673    -2.360122    0.500577    
N    -0.857054    1.648093    0.161466    
H    -1.183915    -4.339278    0.359719    
C    -2.202906    3.558972    -0.318394    
H    -4.239269    3.196488    -0.880937    
H    0.635340    -2.697035    0.794975    
C    -0.996335    2.958170    0.056106    
H    -2.263742    4.640023    -0.389845    
H    -0.116850    3.558787    0.276611    
C    2.513784    -0.746343    1.305666    
C    2.271434    -1.160182    2.741931    
H    3.491631    -0.272008    1.192840    
H    2.488870    -1.596706    0.609632    
H    2.081684    1.206360    -0.125704    
H    1.281200    -1.605000    2.905165    
H    3.008940    -1.912457    3.052338    
H    2.367668    -0.317378    3.433732    
Pt    0.985522    0.507152    0.718727    
H    1.834479    1.657513    1.358701    

    

    
     








    

  


    










  



 

 


   


  

   





   

  



   

 

  



  

  



 

 

   



   


