50
Int 1
 Pd                -1.59125300    1.03019000   -0.01026100
 O                 -3.25600000    1.49236500   -1.04903100
 C                 -4.08799200    0.64774800   -1.55632200
 O                 -4.16995900   -0.57335200   -1.30169300
 Ag                -2.92504600   -1.47413700    0.32981000
 O                 -2.86005000   -0.48994500    2.39998600
 C                 -2.91013700    0.75818100    2.54244900
 O                 -2.46744400    1.63878700    1.71460500
 C                 -3.55454100    1.32538900    3.79036100
 H                 -3.23910000    2.35471100    3.96801900
 H                 -4.64184400    1.31071900    3.65171000
 H                 -3.31918900    0.69324800    4.64981700
 C                 -5.02894300    1.24824400   -2.58187000
 H                 -5.94063400    0.65204500   -2.64924600
 H                 -5.26110200    2.28674300   -2.33654700
 H                 -4.52695800    1.23193100   -3.55621600
 N                  0.19549000    0.74727000    0.97657300
 C                  1.31393800    1.46348500    0.63015100
 C                  0.30380200   -0.18705900    1.90906600
 C                  1.26376100    2.47487300   -0.35868700
 C                  2.55070000    1.16564900    1.28166600
 C                  1.54712900   -0.45331100    2.53374700
 H                 -0.59729900   -0.72726600    2.17386700
 C                  2.40897900    3.15224300   -0.69862400
 H                  0.32076700    2.68904800   -0.84856900
 C                  3.71711900    1.87602500    0.91484800
 N                  2.64774700    0.19929400    2.23395200
 H                  1.61237100   -1.23787700    3.28215600
 C                  3.64898900    2.84982600   -0.06401200
 H                  2.38389200    3.92053600   -1.46303400
 H                  4.64767900    1.62035300    1.40757200
 C                  4.83100200    3.55786500   -0.45569100
 N                  5.78655900    4.13685600   -0.77590400
 O                 -0.75107700    0.35986200   -1.77260300
 S                 -0.30493800   -1.11554300   -1.89145700
 C                  1.46166900   -1.01088000   -1.59749500
 O                 -0.51869400   -1.60763200   -3.24840100
 O                 -0.81540200   -1.94753500   -0.76030900
 C                  2.23506600   -0.09838000   -2.32225900
 C                  2.06353500   -1.80514800   -0.63007600
 N                  3.54396000    0.06455900   -2.11318100
 H                  1.77512200    0.53123200   -3.07869000
 C                  3.42853900   -1.63225200   -0.40809800
 H                  1.47425000   -2.50897400   -0.05526200
 C                  4.12179700   -0.68941200   -1.17089900
 C                  4.14931800   -2.43388200    0.63957900
 H                  5.18227200   -0.52176100   -1.00299800
 F                  3.29714000   -2.88117400    1.59160700
 F                  4.75909300   -3.51427700    0.11229500
 F                  5.09864500   -1.69585600    1.25100400

66
Pre_TS1o
 C                 -3.67618500    1.15585400    1.35200000
 C                 -4.34069500    2.32364600    0.99438300
 C                 -3.63291200    3.53392700    0.94922700
 C                 -2.28389100    3.60926600    1.27842400
 C                 -1.61269400    2.43932500    1.65879700
 H                 -5.39570200    2.31298000    0.75011900
 H                 -1.76179900    4.55978400    1.26110200
 H                 -0.59618500    2.49458600    2.03426800
 C                 -2.27777800    1.18435900    1.65857600
 H                 -1.86878800    0.30163200    2.15654200
 Pd                -1.10150600    0.95375700   -0.30392500
 O                 -2.63829300    1.61638300   -1.41961900
 C                 -3.40395200    0.77793100   -2.02398800
 O                 -3.48990100   -0.45028300   -1.79407600
 Ag                -2.48865100   -1.68574400   -0.30303400
 O                 -1.96537000   -2.98718900    1.29001000
 C                 -1.75137500   -2.63060500    2.51265100
 O                 -1.43269700   -1.48859900    2.89789000
 C                 -1.89405700   -3.75967600    3.52640600
 H                 -1.52963200   -3.44805100    4.50719100
 H                 -2.95118700   -4.03818100    3.60609600
 H                 -1.35310900   -4.64725500    3.18388000
 C                 -4.25842800    1.38091200   -3.11631400
 H                 -5.13543400    0.75761600   -3.29994000
 H                 -4.55174700    2.40172100   -2.86077900
 H                 -3.65859100    1.42055800   -4.03282200
 H                 -4.16467500    4.43585200    0.65982400
 O                 -4.24947800   -0.05729300    1.45365300
 C                 -5.59536200   -0.22346300    1.01015100
 H                 -6.28516800    0.37309400    1.61778100
 H                 -5.68563300    0.04676500   -0.04726200
 H                 -5.81331100   -1.28333900    1.13754300
 N                  0.58107300    0.34328000    0.71461600
 C                  1.66110900    1.17799900    0.88713400
 C                  0.65031500   -0.89197700    1.17999700
 C                  1.68817800    2.47327300    0.32219600
 C                  2.79071000    0.69574400    1.61281400
 C                  1.78126800   -1.32276500    1.92673900
 H                 -0.16425800   -1.56541500    0.96874200
 C                  2.80739300    3.25896500    0.46519500
 H                  0.83586100    2.81461200   -0.25571700
 C                  3.92727000    1.52190700    1.75570200
 N                  2.81958600   -0.55666100    2.15259600
 H                  1.79151800   -2.33183600    2.32714800
 C                  3.93822500    2.78440400    1.18733700
 H                  2.84752300    4.24315300    0.01242600
 H                  4.78142700    1.12655100    2.29248800
 C                  5.09646500    3.61862500    1.30824000
 N                  6.03128700    4.30281100    1.40400200
 N                  4.03645400    0.99038300   -1.95527200
 C                  2.78777100    0.70929000   -2.34148700
 C                  4.67988700    0.07269400   -1.22653000
 C                  2.14302700   -0.48639300   -2.01269000
 H                  2.26608900    1.47133300   -2.91324900
 C                  4.11809900   -1.15506100   -0.86379500
 H                  5.68338100    0.33264600   -0.89985000
 C                  2.81957400   -1.44951200   -1.27386400
 S                  0.43183100   -0.74583900   -2.49560200
 C                  4.91083400   -2.12011800   -0.02721100
 H                  2.32957200   -2.37702400   -1.00220600
 O                  0.38818300   -0.92962400   -3.94483500
 O                 -0.07136500   -1.83010500   -1.62357500
 O                 -0.20595900    0.62242600   -2.13227700
 F                  5.80719400   -2.80429300   -0.76677900
 F                  4.11279600   -3.02588900    0.57858900
 F                  5.60333100   -1.47058700    0.93485200

66
TS1o
 C                 -3.74120100    1.57542600    0.56050400
 C                 -4.54809600    2.71679200    0.60465700
 C                 -3.95424500    3.96274300    0.80167100
 C                 -2.57247000    4.09238600    0.98530800
 C                 -1.78224800    2.95261000    0.93962400
 H                 -5.62311900    2.64768000    0.48911000
 H                 -2.13141000    5.06898400    1.15786900
 H                 -0.71077800    3.04625600    1.09229400
 C                 -2.32443300    1.65978800    0.71562400
 H                 -2.03708700    0.81110600    1.72032600
 Pd                -1.14359600    0.57314700   -0.62445800
 O                 -2.66072500    0.59006700   -1.97392100
 C                 -3.23595400   -0.49088200   -2.36290700
 O                 -3.20912000   -1.60779500   -1.79426100
 Ag                -2.34177200   -1.89970300    0.19956800
 O                 -2.10303700   -1.88433400    2.37700500
 C                 -2.12741200   -0.92676800    3.19211700
 O                 -1.94950200    0.31312300    2.91926700
 C                 -2.37255600   -1.24051400    4.65577600
 H                 -1.77549500   -0.58469200    5.29413000
 H                 -3.42885600   -1.05072200    4.88056800
 H                 -2.15442500   -2.28942400    4.86383900
 C                 -4.00380600   -0.36352100   -3.66299700
 H                 -4.81290200   -1.09568500   -3.70018400
 H                 -4.38910800    0.65028700   -3.79309000
 H                 -3.31096000   -0.57251300   -4.48629800
 H                 -4.58627600    4.84638600    0.82711500
 O                 -4.23375000    0.32565800    0.43835200
 C                 -5.61403200    0.13484500    0.14773300
 H                 -6.24525300    0.47767000    0.97571500
 H                 -5.89103300    0.65931900   -0.77366800
 H                 -5.73481300   -0.93921700    0.00862400
 N                  0.53431900    0.63914900    0.57638700
 C                  1.56328700    1.50401100    0.29144800
 C                  0.70236500   -0.23553900    1.55424900
 C                  1.47529800    2.41509000   -0.78729200
 C                  2.75048900    1.45215700    1.08322600
 C                  1.88863700   -0.24642900    2.33085600
 H                 -0.08618100   -0.95233300    1.72959300
 C                  2.53964300    3.23357000   -1.07804300
 H                  0.57244900    2.42974700   -1.38899600
 C                  3.83066100    2.30893500    0.77140700
 N                  2.88847400    0.57705700    2.11697000
 H                  1.99362700   -0.97333700    3.13111700
 C                  3.72986100    3.18224400   -0.29639500
 H                  2.49001600    3.92026900   -1.91547800
 H                  4.72927200    2.23766900    1.37275800
 C                  4.82877400    4.03815700   -0.63094300
 N                  5.71448400    4.73941000   -0.90454700
 N                  4.16060100    0.13701400   -2.03207900
 C                  2.92573100   -0.31469100   -2.27104700
 C                  4.81309400   -0.37047100   -0.98018200
 C                  2.30251700   -1.28194500   -1.47534300
 H                  2.39474500    0.12336500   -3.11101700
 C                  4.27186800   -1.34297700   -0.13600900
 H                  5.80472600    0.03069100   -0.78823700
 C                  2.98797700   -1.82072100   -0.39441400
 S                  0.60979900   -1.77940000   -1.82669000
 C                  5.06082500   -1.84141300    1.04145600
 H                  2.51323000   -2.55793100    0.24212600
 O                  0.62583700   -2.64298100   -3.00656100
 O                  0.11169200   -2.36340000   -0.54984000
 O                 -0.05466200   -0.42818600   -2.13333300
 F                  5.92086100   -2.82068100    0.69373000
 F                  4.25195900   -2.34395900    2.00283600
 F                  5.78996600   -0.84923000    1.59598400

66
Pro_1o
 C                 -3.20467300    1.76259400    1.12982100
 C                 -3.79797900    2.56836000    2.10376400
 C                 -3.16093300    3.73590400    2.51868700
 C                 -1.93030900    4.08013900    1.95861700
 C                 -1.34185800    3.25042500    1.00116600
 H                 -4.75091600    2.27278800    2.53410700
 H                 -1.42316200    4.98963100    2.26868200
 H                 -0.37822800    3.53293000    0.58642000
 C                 -1.96563000    2.07139700    0.56232100
 H                 -3.93209500   -0.51440700    1.96698400
 Pd                -1.05072200    0.91272800   -0.77318600
 O                 -2.54515700    1.17266100   -2.14071100
 C                 -3.23906900    0.21180700   -2.62957300
 O                 -3.39009400   -0.93762000   -2.14693700
 Ag                -2.37176900   -1.61938300   -0.31457100
 O                 -2.23884500   -2.19894700    1.91812400
 C                 -3.05379700   -2.00577300    2.82601400
 O                 -3.99629300   -1.08468500    2.79406100
 C                 -3.05387100   -2.81855600    4.09205400
 H                 -2.95489900   -2.15698400    4.95841500
 H                 -4.01222800   -3.33952600    4.18897600
 H                 -2.23935000   -3.54233500    4.07109300
 C                 -3.93854100    0.53163400   -3.93630600
 H                 -4.83820600   -0.07708600   -4.04720800
 H                 -4.17714900    1.59538200   -4.00228100
 H                 -3.25308300    0.28470300   -4.75538800
 H                 -3.61981300    4.36512500    3.27529700
 O                 -3.87231800    0.58550000    0.74811400
 C                 -5.08838300    0.80371900    0.00858800
 H                 -5.85527000    1.25239300    0.64854700
 H                 -4.87728500    1.45811200   -0.83944100
 H                 -5.41157000   -0.17482800   -0.34681400
 N                  0.53357000    0.72930100    0.53379500
 C                  1.69196200    1.43977700    0.34596700
 C                  0.47832800   -0.12497100    1.54340500
 C                  1.82547000    2.34238100   -0.73593400
 C                  2.77888200    1.24941100    1.25187800
 C                  1.57970000   -0.29577500    2.41813000
 H                 -0.43215800   -0.69519300    1.67358200
 C                  3.00313200    3.02565700   -0.91351100
 H                  0.99392200    2.45792900   -1.42423000
 C                  3.98302600    1.96349400    1.05133600
 N                  2.70184700    0.37638700    2.29263700
 H                  1.51036300   -1.01559400    3.22912100
 C                  4.09407500    2.83639400   -0.01536900
 H                  3.12211500    3.70673000   -1.74843400
 H                  4.80428500    1.78272500    1.73451500
 C                  5.31830400    3.54672200   -0.23629200
 N                  6.30834500    4.12792500   -0.41845300
 N                  4.24803300   -0.09664700   -1.94065100
 C                  2.99372700   -0.43708300   -2.25447200
 C                  4.78160400   -0.64287100   -0.84307700
 C                  2.23393100   -1.32686300   -1.48991700
 H                  2.56130700    0.03273700   -3.13321800
 C                  4.09802600   -1.54414200   -0.02226500
 H                  5.79287900   -0.33271900   -0.59283200
 C                  2.79467100   -1.90510500   -0.35745300
 S                  0.53374900   -1.68089300   -1.95304500
 C                  4.76407500   -2.08597100    1.21044100
 H                  2.21226800   -2.58313900    0.25439800
 O                  0.55694500   -2.55557800   -3.12553300
 O                 -0.06400700   -2.25184200   -0.70176700
 O                 -0.02803200   -0.30122500   -2.26855800
 F                  5.60933100   -3.09747200    0.92353500
 F                  3.86117800   -2.55833900    2.09886100
 F                  5.48963600   -1.12870700    1.83161300

50
Int 2
 Pd                -0.49880800   -0.63167300   -1.25428400
 O                  1.01656000   -0.46032100   -2.56267600
 C                  2.24919400   -0.67501700   -2.20607500
 O                  2.63128100   -1.04933100   -1.08778300
 Ag                 1.54154500   -1.85573500    0.86991900
 O                  0.25431600   -3.41453400   -0.19018600
 C                 -0.33757300   -3.48806200   -1.29306500
 O                 -0.84218200   -2.50152300   -1.95314600
 C                 -0.49912200   -4.84117500   -1.95252300
 H                 -1.31509600   -4.83616900   -2.67708800
 H                  0.43355800   -5.07740100   -2.47804300
 H                 -0.65840000   -5.60861600   -1.19172500
 C                  3.26053000   -0.34862500   -3.28784900
 H                  4.15861100   -0.95340800   -3.14935200
 H                  2.84031800   -0.50010800   -4.28412600
 H                  3.53593800    0.70745900   -3.18539200
 N                 -2.16366700   -0.76404800   -0.02417300
 C                 -3.18579900    0.15144700   -0.09395000
 C                 -2.22589800   -1.71002500    0.90298400
 C                 -3.19617000    1.16731000   -1.07860900
 C                 -4.25652300    0.06382400    0.84896800
 C                 -3.30438800   -1.76476700    1.82172500
 H                 -1.41582200   -2.43008800    0.93234300
 C                 -4.23099800    2.06997600   -1.11909600
 H                 -2.38455400    1.21390700   -1.79582900
 C                 -5.30966300    1.00659700    0.79191000
 N                 -4.29599200   -0.90299300    1.80651100
 H                 -3.31579500   -2.54135500    2.58152700
 C                 -5.29708600    1.99526800   -0.17566700
 H                 -4.24963600    2.84955400   -1.87243200
 H                 -6.10985300    0.92685600    1.51824800
 C                 -6.36040400    2.95340600   -0.24373700
 N                 -7.21733200    3.73569400   -0.31099700
 N                  0.16498000    1.13902300   -0.35668100
 C                  0.28916800    0.90835900    0.96510800
 C                  1.06070000    1.94263600   -0.95937900
 C                  1.39527500    1.31938600    1.69122600
 H                 -0.47027200    0.31102700    1.45068800
 C                  2.12548500    2.49813900   -0.25504100
 H                  0.95217100    2.07569900   -2.02750300
 C                  2.33626500    2.13954200    1.08034100
 S                  1.67567900    0.41606700    3.24675900
 C                  3.07276400    3.42507000   -0.97110000
 H                  3.21975700    2.45603200    1.62437300
 O                  2.32419800   -0.84469400    2.68632300
 O                  2.60387200    1.22979200    4.03537600
 O                  0.31565300    0.17288100    3.76288400
 F                  4.29838300    3.39748500   -0.42340100
 F                  2.63201800    4.69814800   -0.93290200
 F                  3.19190200    3.08596800   -2.27802600

66
Pre_TS2o
 C                  1.67645800   -2.92183700   -1.74444900
 C                  1.80904900   -2.64454800   -3.10513000
 C                  0.66387400   -2.54732500   -3.90279000
 C                 -0.61854600   -2.73793900   -3.38717800
 C                 -0.76446200   -3.01719800   -2.02940000
 H                  2.78633100   -2.51230000   -3.55184100
 H                 -1.48770200   -2.67003200   -4.03156300
 H                 -1.74282900   -3.23922500   -1.61413000
 C                  0.37153200   -3.06251000   -1.17858800
 H                  0.31261400   -3.50543100   -0.18971400
 Pd                -0.22490200   -0.93882700   -0.54519100
 O                  0.42484100   -0.02551400   -2.23848300
 C                  1.21584200    0.98612100   -2.38524100
 O                  2.12959100    1.32178300   -1.59373500
 Ag                 2.91321000    0.16876200   -0.00544100
 O                  3.93270300   -1.10592300    1.35592500
 C                  3.06145800   -1.68849600    2.08907500
 O                  1.82898400   -1.44729700    2.04262500
 C                  3.57927900   -2.76044200    3.03182600
 H                  3.46407000   -3.73726900    2.54549000
 H                  4.63668900   -2.61005900    3.25739100
 H                  2.99361000   -2.77256000    3.95444800
 C                  0.96519400    1.83452600   -3.60254500
 H                  1.91331000    2.20200100   -4.00185700
 H                  0.40894900    1.27996900   -4.36046500
 H                  0.36970700    2.70782200   -3.28756000
 H                  0.78589300   -2.32700300   -4.95917200
 O                  2.69012600   -3.09632200   -0.88381600
 C                  4.02948300   -2.86970900   -1.33678500
 H                  4.31639300   -3.62360700   -2.07839200
 H                  4.12613400   -1.86417000   -1.76041200
 H                  4.65062500   -2.93994000   -0.44677800
 N                 -1.40656200   -1.73268100    0.96212900
 C                 -2.77441700   -1.62795500    0.82823600
 C                 -0.91325200   -2.28787800    2.05852900
 C                 -3.36719900   -1.01860900   -0.30328700
 C                 -3.60750500   -2.14201100    1.86975900
 C                 -1.77943400   -2.78847800    3.06667900
 H                  0.17180100   -2.29788700    2.16862500
 C                 -4.73539000   -0.92010800   -0.39590400
 H                 -2.73417100   -0.62235300   -1.08936800
 C                 -5.01281700   -2.04073000    1.74983400
 N                 -3.08840100   -2.72875600    2.98424400
 H                 -1.34748000   -3.24240300    3.95475900
 C                 -5.57014100   -1.43944200    0.63495100
 H                 -5.19081800   -0.43828500   -1.25382500
 H                 -5.62533300   -2.44000300    2.54964400
 C                 -6.99402200   -1.34225400    0.50694700
 N                 -8.14855900   -1.27193800    0.39443700
 N                 -0.46303300    0.92472800    0.25769600
 C                 -1.07945000    1.87131400   -0.47010400
 C                  0.28592200    1.25812500    1.32516600
 C                 -0.93408800    3.21936600   -0.18135500
 H                 -1.67561100    1.55818600   -1.31757300
 C                  0.46278400    2.59581200    1.66559200
 H                  0.76809500    0.44670500    1.86284400
 C                 -0.14081200    3.59500000    0.90073800
 S                 -1.66022400    4.40381100   -1.36568200
 C                  1.41286100    2.90186300    2.79211700
 H                 -0.00967800    4.64860400    1.12362100
 O                 -2.92014400    3.72588600   -1.74840900
 O                 -1.77950600    5.64771400   -0.58442800
 O                 -0.61318600    4.40500000   -2.42235600
 F                  1.33847900    4.18224600    3.18411500
 F                  2.69278800    2.66031100    2.41009900
 F                  1.17351400    2.11548900    3.86389500

66
TS2o
 C                 -2.49564300   -2.08924500   -1.82958300
 C                 -3.25303000   -2.28727300   -2.98807900
 C                 -4.02839200   -1.23975200   -3.48335700
 C                 -4.08592700   -0.00502000   -2.82772700
 C                 -3.32508500    0.17909100   -1.68125300
 H                 -3.24865700   -3.23948500   -3.50441900
 H                 -4.71228000    0.79286800   -3.21361700
 H                 -3.37629300    1.13403700   -1.16641800
 C                 -2.49200500   -0.83739900   -1.14754600
 H                 -2.81420400   -1.11992500    0.16913300
 Pd                -0.62884400   -0.06721100   -0.51454700
 O                  0.31601300   -1.20746400   -1.91723100
 C                  1.17617700   -2.12237200   -1.63389300
 O                  1.29924300   -2.68727500   -0.51125600
 Ag                -0.22291200   -2.49462500    0.97535100
 O                 -1.80622100   -2.35296200    2.41135100
 C                 -3.01873800   -2.06636400    2.20268300
 O                 -3.48251200   -1.40367900    1.21180500
 C                 -4.03624200   -2.52991500    3.22253400
 H                 -4.89346600   -1.85439300    3.25046600
 H                 -4.39498500   -3.52233000    2.92416300
 H                 -3.57380200   -2.61894900    4.20750900
 C                  2.12195300   -2.49487500   -2.74277400
 H                  2.45366800   -3.52843200   -2.62454800
 H                  1.65333100   -2.34155800   -3.71742000
 H                  3.00571900   -1.83763100   -2.68300800
 H                 -4.60849800   -1.39846500   -4.38813700
 O                 -1.77346300   -3.07669000   -1.24816700
 C                 -1.56192200   -4.30055100   -1.95108700
 H                 -2.49890300   -4.85612800   -2.06779800
 H                 -1.11435700   -4.10735800   -2.93161200
 H                 -0.86640200   -4.87302400   -1.33763100
 N                 -1.44373600    1.32735800    0.76807900
 C                 -1.59342000    2.63152200    0.35983300
 C                 -1.72232800    1.02716700    2.02664800
 C                 -1.27386600    3.02703400   -0.96062300
 C                 -2.07230200    3.59868400    1.29699600
 C                 -2.19060000    2.01305400    2.93039800
 H                 -1.57760900    0.00089500    2.34051900
 C                 -1.43128600    4.33867900   -1.33871100
 H                 -0.90234800    2.28459400   -1.65944600
 C                 -2.23488000    4.94178600    0.88427000
 N                 -2.37202400    3.26715500    2.58321500
 H                 -2.41507600    1.73191100    3.95603000
 C                 -1.92092600    5.30631700   -0.41310900
 H                 -1.18081200    4.65140400   -2.34617600
 H                 -2.60217800    5.66094000    1.60686800
 C                 -2.09034000    6.66405700   -0.83882600
 N                 -2.23355300    7.76177200   -1.19259000
 N                  1.29373300    0.56225000    0.04532800
 C                  2.21696100    0.77149800   -0.90990900
 C                  1.68813700    0.38427700    1.31747300
 C                  3.57806900    0.76447300   -0.63210000
 H                  1.86730500    0.91396400   -1.92481200
 C                  3.03233200    0.38450100    1.66985300
 H                  0.91445800    0.22404700    2.05823200
 C                  3.99933900    0.56437500    0.68027900
 S                  4.73899300    0.83972600   -2.03631600
 C                  3.37981200    0.08642100    3.10189500
 H                  5.06136600    0.55461400    0.90159500
 O                  4.06994500    1.78671400   -2.95520100
 O                  6.00148600    1.28609400   -1.41811900
 O                  4.71262700   -0.58134400   -2.47807300
 F                  4.65966700    0.36537200    3.38476300
 F                  3.16670600   -1.22135500    3.38486400
 F                  2.59594400    0.79530700    3.95087300

66
Pro 2o
 C                 -1.99421000   -2.38419700   -1.89165700
 C                 -3.02423800   -3.05035500   -2.56762100
 C                 -4.23524900   -2.40277100   -2.80606900
 C                 -4.42748000   -1.09784600   -2.35724900
 C                 -3.39254700   -0.44270600   -1.68562600
 H                 -2.88503800   -4.07340800   -2.89953300
 H                 -5.36861100   -0.58631700   -2.53619700
 H                 -3.55428400    0.58200400   -1.36462700
 C                 -2.15142700   -1.05453300   -1.44791900
 H                 -2.44438100   -2.39085300    0.33337500
 Pd                -0.62915700    0.03736400   -0.69388400
 O                  0.59112600   -0.58856300   -2.20491000
 C                  1.67590600   -1.26037200   -2.05818700
 O                  2.01547500   -1.89820000   -1.02110500
 Ag                 0.59677400   -2.27084800    0.54664100
 O                 -0.86452800   -2.89500300    2.09584600
 C                 -2.05405500   -3.22439200    2.04092800
 O                 -2.88036000   -2.89535000    1.06378300
 C                 -2.70383300   -4.05194600    3.11156300
 H                 -3.70949600   -3.68253000    3.32681700
 H                 -2.80122300   -5.08098000    2.74580800
 H                 -2.08453600   -4.05133200    4.00866300
 C                  2.62914100   -1.23696000   -3.22279800
 H                  3.12650800   -2.20540800   -3.31698000
 H                  2.11088700   -0.97133600   -4.14588500
 H                  3.40248000   -0.48027000   -3.01277900
 H                 -5.02709300   -2.92618000   -3.33348700
 O                 -0.81828400   -3.02780900   -1.57159500
 C                 -0.35139000   -4.06647100   -2.43063900
 H                 -0.90888100   -4.99818700   -2.27734900
 H                 -0.42663100   -3.75761900   -3.47851400
 H                  0.69574700   -4.21931700   -2.16579500
 N                 -1.83594100    0.95016300    0.71376900
 C                 -2.31399300    2.21611700    0.47422500
 C                 -2.08216300    0.40718400    1.89568900
 C                 -2.06808000    2.86652900   -0.75851800
 C                 -3.06653100    2.88027200    1.49232900
 C                 -2.82658100    1.09343200    2.88553200
 H                 -1.68160200   -0.58081800    2.08263800
 C                 -2.55596800    4.13276300   -0.97274700
 H                 -1.49042200    2.35151900   -1.51990000
 C                 -3.56373600    4.18203700    1.24895200
 N                 -3.31699200    2.29809800    2.69729000
 H                 -3.00874800    0.61603200    3.84512900
 C                 -3.31356600    4.79824200    0.03578300
 H                 -2.36734900    4.64047100   -1.91196000
 H                 -4.13277400    4.67030800    2.03125300
 C                 -3.82053100    6.11417000   -0.21869800
 N                 -4.23540200    7.17837200   -0.43318900
 N                  1.09669700    1.04429200    0.13522300
 C                  2.04490100    1.53610400   -0.68194600
 C                  1.45345400    0.62204500    1.36008300
 C                  3.38722900    1.58487100   -0.32040500
 H                  1.73401400    1.87386700   -1.66336500
 C                  2.77723700    0.61865100    1.78464900
 H                  0.66119700    0.26823300    2.01048300
 C                  3.76786100    1.09961400    0.92911700
 S                  4.61245500    2.12947000   -1.55593000
 C                  3.07912300   -0.02765600    3.10508000
 H                  4.81621600    1.11242200    1.20787100
 O                  3.86487200    3.15309900   -2.31884000
 O                  5.73946300    2.60348400   -0.72961300
 O                  4.85677400    0.85821900   -2.28945600
 F                  4.33168700    0.19730800    3.51925800
 F                  2.90870000   -1.37808600    3.02162200
 F                  2.22929000    0.39664500    4.07113900

50
Int 3
 Pd                -0.67826100   -0.81493000    0.63526700
 O                 -2.04315100   -0.40079300    2.09374200
 C                 -2.94716100    0.51348100    2.01781500
 O                 -3.32138700    1.09317000    0.96311900
 Ag                -3.08132400   -0.05888000   -0.84297500
 O                 -2.56789100   -1.97496400   -1.70875400
 C                 -2.16397900   -2.85488700   -0.88994700
 O                 -1.49294400   -2.62475200    0.17876600
 C                 -2.49131900   -4.30009600   -1.17122700
 H                 -1.89722200   -4.97070100   -0.55002100
 H                 -3.55454800   -4.46173100   -0.96018200
 H                 -2.33376500   -4.51143900   -2.23211000
 C                 -3.61545900    0.88854600    3.31918500
 H                 -4.61120100    0.43152500    3.34081400
 H                 -3.04596800    0.53493000    4.17917100
 H                 -3.75165300    1.97210800    3.36066500
 N                  0.84639700   -1.26669500   -0.68929200
 C                  2.13754600   -1.44650300   -0.25713500
 C                  0.60023200   -1.32398000   -1.99195100
 C                  2.45976000   -1.50566600    1.11856300
 C                  3.17433000   -1.59517800   -1.23411800
 C                  1.64777700   -1.50333400   -2.92740700
 H                 -0.43170900   -1.23174500   -2.31084200
 C                  3.76716300   -1.66462800    1.51034600
 H                  1.66377000   -1.46219700    1.85279800
 C                  4.51612200   -1.74140800   -0.80800300
 N                  2.90729000   -1.61014700   -2.56642600
 H                  1.41708700   -1.53973300   -3.98876600
 C                  4.81042500   -1.76786300    0.54321000
 H                  4.02130800   -1.72508800    2.56280000
 H                  5.28672400   -1.84149400   -1.56346300
 C                  6.16334200   -1.91314500    0.98991500
 N                  7.25604000   -2.02416000    1.36909100
 N                  0.20753700    0.95903100    1.20597000
 C                  0.47588400    1.99121100    0.34272200
 C                  0.53842400    1.09569900    2.48338600
 C                  0.07885800    1.95308800   -1.01371800
 C                  1.16058400    3.14439200    0.84595800
 C                  1.20265200    2.25567100    2.94821600
 H                  0.27746700    0.28661000    3.15553600
 C                  0.37237500    3.00577800   -1.84605900
 H                 -0.47845200    1.09938500   -1.37826700
 C                  1.46266400    4.21341100   -0.03177200
 N                  1.52333300    3.25083300    2.15085000
 H                  1.47187600    2.33647500    3.99789600
 C                  1.07974800    4.14470200   -1.35882900
 H                  0.06203500    2.98759400   -2.88502000
 H                  1.98702000    5.07323000    0.36862200
 C                  1.37825000    5.21732500   -2.25948400
 N                  1.61557000    6.07620000   -3.00520100

17
L8-
 C                  0.86007600    1.77436200   -0.03669100
 C                  0.97326500    0.38055900   -0.02544300
 C                 -0.19408600   -0.37347500    0.00047900
 C                 -1.41863500    0.29751200    0.03419500
 C                 -1.42349400    1.69463800    0.03790600
 N                 -0.30822900    2.43216900   -0.00121800
 H                 -0.12562500   -1.45594200   -0.01325600
 H                  1.76375300    2.37541300   -0.09120900
 H                 -2.36490300    2.23842500    0.07543200
 S                  2.60338900   -0.42611400    0.00314700
 O                  2.97014300   -0.39243300    1.44114800
 O                  2.32361200   -1.78136200   -0.53693600
 O                  3.43028500    0.44516100   -0.86929200
 C                 -2.70711800   -0.46102100    0.00265400
 F                 -2.61823200   -1.65296100    0.63586000
 F                 -3.11556900   -0.73020300   -1.26480700
 F                 -3.72200100    0.22631500    0.58775100

66
Pre_TS3o
 C                  2.82189700   -0.48177500    2.11541400
 C                  3.29011400   -1.78687400    2.33965800
 C                  2.50729200   -2.66623200    3.07818900
 C                  1.25219200   -2.30365300    3.60877800
 C                  0.77685600   -1.02834500    3.39012700
 H                  4.26050300   -2.09697500    1.97452300
 H                  0.68770000   -3.01534100    4.20053400
 H                 -0.15640000   -0.69563700    3.83452100
 C                  1.51527800   -0.10869000    2.58151900
 H                  1.34069600    0.95384000    2.71483300
 Pd                 0.31719800   -0.37704200    0.69411700
 O                  0.64567400   -2.37809100    0.58216200
 C                  1.60386200   -2.91946600   -0.08488000
 O                  2.45357300   -2.31807800   -0.78537500
 Ag                 2.34922700   -0.33519500   -1.55912200
 O                  1.89385100    1.49713400   -2.54392100
 C                  2.76161200    2.37583000   -2.13802400
 O                  3.54744600    2.16827400   -1.19605500
 C                  2.74342700    3.69763300   -2.88050900
 H                  3.41680400    4.41571900   -2.41009400
 H                  3.05774500    3.53402800   -3.91678500
 H                  1.72521700    4.09917300   -2.91553900
 C                  1.69182800   -4.42427200    0.00976400
 H                  2.72212200   -4.70991200    0.24019200
 H                  1.00988700   -4.81925100    0.76302200
 H                  1.44681100   -4.85514700   -0.96697000
 H                  2.88962800   -3.66550500    3.26642300
 O                  3.50415200    0.48841000    1.51452100
 C                  4.79677700    0.21254800    0.93429500
 H                  5.51853600   -0.00311800    1.72743300
 H                  4.72474600   -0.62750100    0.23743200
 H                  5.05499800    1.11712900    0.39071000
 N                 -0.02483300    1.64809200    0.76614300
 C                 -1.26982000    2.19515700    0.96554300
 C                  0.98915400    2.44703300    0.46355100
 C                 -2.37722600    1.40294600    1.34341700
 C                 -1.43152600    3.60490000    0.78320900
 C                  0.78843100    3.84225400    0.30358300
 H                  1.97338900    2.01302100    0.31535100
 C                 -3.61006700    1.98694000    1.51449800
 H                 -2.24234000    0.33947700    1.50257600
 C                 -2.71046800    4.18365500    0.95886400
 N                 -0.38778800    4.41018800    0.44385100
 H                  1.63664100    4.46711300    0.03940500
 C                 -3.78523800    3.38731400    1.31458700
 H                 -4.46504000    1.38786500    1.80789500
 H                 -2.81534600    5.25223400    0.81137100
 C                 -5.08601500    3.95992100    1.49239400
 N                 -6.14817000    4.40804800    1.63779200
 N                 -1.03648300   -0.49966000   -0.92858400
 C                 -2.11716300   -1.34816700   -0.87811100
 C                 -0.88705300    0.27958200   -1.99133500
 C                 -2.36094500   -2.18312900    0.23848700
 C                 -3.03329200   -1.35746700   -1.97901900
 C                 -1.81147400    0.23166900   -3.06602900
 H                 -0.03054000    0.94699400   -2.03760200
 C                 -3.47067000   -2.99381700    0.25863200
 H                 -1.65578400   -2.19656100    1.05967300
 C                 -4.16557900   -2.20532800   -1.93827900
 N                 -2.85828300   -0.56160000   -3.06784500
 H                 -1.65285100    0.87276600   -3.92890800
 C                 -4.38412700   -3.01079700   -0.83548500
 H                 -3.66251200   -3.63690000    1.11050100
 H                 -4.84383900   -2.19502100   -2.78350800
 C                 -5.52883200   -3.86970700   -0.77654100
 N                 -6.45279600   -4.57128900   -0.71079800

66
TS3o
 C                  2.61650100   -0.28707700    2.17778900
 C                  2.92387000   -0.18872000    3.53819500
 C                  2.31714800    0.80186200    4.30725100
 C                  1.42852100    1.72500000    3.73959400
 C                  1.13139800    1.62295300    2.39136100
 H                  3.62614000   -0.86887600    4.00380400
 H                  0.98977800    2.50886100    4.34794600
 H                  0.46477700    2.35433400    1.94666900
 C                  1.70112500    0.62044600    1.55292100
 H                  2.41707000    1.21792300    0.58835000
 Pd                 0.27151600   -0.14165300    0.22035900
 O                  0.46968500   -2.00411800    1.03918200
 C                  0.95427400   -2.98870500    0.37384500
 O                  1.58755100   -2.90654500   -0.71133300
 Ag                 2.58712800   -1.08973700   -1.27061100
 O                  3.58524700    0.68851000   -1.87019900
 C                  3.84157900    1.69370100   -1.13981600
 O                  3.24625200    1.99932300   -0.05356000
 C                  4.93913700    2.62635600   -1.59718100
 H                  4.78799200    3.63072500   -1.19800600
 H                  5.89476200    2.24631200   -1.21637200
 H                  4.99649300    2.64062000   -2.68751400
 C                  0.69813300   -4.35402200    0.97026600
 H                  1.28029900   -5.11587500    0.45126900
 H                  0.94032400   -4.34835600    2.03675300
 H                 -0.36841300   -4.58892700    0.88113800
 H                  2.55706500    0.86474500    5.36470600
 O                  3.20883200   -1.18266500    1.35897400
 C                  4.16652000   -2.10750800    1.88676000
 H                  5.02945000   -1.57903600    2.30352200
 H                  3.70728900   -2.74284700    2.65070300
 H                  4.47823400   -2.71696400    1.03903800
 N                 -0.13889500    1.71669900   -0.59006000
 C                 -1.23873100    2.43783100   -0.18807700
 C                  0.58169600    2.18032200   -1.60063600
 C                 -2.06010900    1.99734400    0.87557300
 C                 -1.55426200    3.65532200   -0.86949900
 C                  0.24314400    3.39429400   -2.24879600
 H                  1.43985600    1.59961100   -1.91583900
 C                 -3.15932400    2.73498000    1.24467200
 H                 -1.80588500    1.07962800    1.39346000
 C                 -2.68950900    4.40078000   -0.47207300
 N                 -0.79558100    4.11876900   -1.89938000
 H                  0.85956400    3.75093600   -3.06979200
 C                 -3.48218200    3.94744100    0.56747800
 H                 -3.79406400    2.40389600    2.05912800
 H                 -2.91191400    5.31980900   -1.00166400
 C                 -4.63596900    4.69032400    0.97801900
 N                 -5.57567900    5.28065000    1.32246300
 N                 -1.22893700   -0.97174100   -1.06869300
 C                 -2.35658500   -1.58620900   -0.58723000
 C                 -1.05772700   -0.91660000   -2.37972700
 C                 -2.59511900   -1.70558700    0.80358100
 C                 -3.30850300   -2.11399500   -1.51776700
 C                 -2.01017900   -1.45901400   -3.27663300
 H                 -0.15481700   -0.44161900   -2.74754300
 C                 -3.74365900   -2.31326500    1.24925800
 H                 -1.85045500   -1.34619800    1.50276200
 C                 -4.48678500   -2.73224300   -1.03539700
 N                 -3.11475600   -2.03861200   -2.86172800
 H                 -1.83743900   -1.40099500   -4.34811400
 C                 -4.70306600   -2.82807900    0.32723100
 H                 -3.93283100   -2.41508900    2.31223600
 H                 -5.19632500   -3.12119400   -1.75635100
 C                 -5.89003000   -3.45141400    0.83164300
 N                 -6.84758800   -3.95332800    1.25765000

66
Pro 3o
 C                  2.73759300   -0.31045500    2.00577300
 C                  3.57766300    0.13873100    3.03280100
 C                  3.32854600    1.35860000    3.66051000
 C                  2.25050100    2.14242100    3.25947900
 C                  1.41701600    1.68797000    2.23478500
 H                  4.42913200   -0.45498700    3.34304900
 H                  2.05098200    3.09566900    3.73859800
 H                  0.57497100    2.30862300    1.94845500
 C                  1.62628800    0.45820700    1.58795100
 H                  3.25719000    1.18021200    0.32887200
 Pd                 0.19306800   -0.19100600    0.31737400
 O                  0.21562400   -2.06121900    1.14201600
 C                  0.58997400   -3.08512800    0.47130600
 O                  1.19971600   -3.06581700   -0.63304400
 Ag                 2.39305900   -1.33734700   -1.16003400
 O                  3.68275800    0.29426300   -1.87448800
 C                  4.26662600    1.23874800   -1.32369600
 O                  3.97195700    1.69576500   -0.12197300
 C                  5.39301600    1.97354700   -1.98538600
 H                  5.30881400    3.04823800   -1.80597600
 H                  6.33721300    1.63955600   -1.53859800
 H                  5.40878400    1.75281500   -3.05267300
 C                  0.25472800   -4.42167500    1.09481100
 H                  0.50220900   -5.23696900    0.41465800
 H                  0.82266800   -4.53473700    2.02461700
 H                 -0.80663800   -4.45514400    1.35721400
 H                  3.98798200    1.69317700    4.45501400
 O                  2.99326300   -1.47904100    1.32564900
 C                  3.93781900   -2.40637100    1.86185400
 H                  4.95950600   -2.01364000    1.80989600
 H                  3.68765300   -2.65473000    2.89840100
 H                  3.85776200   -3.29726300    1.23783800
 N                 -0.03699100    1.69309900   -0.52026700
 C                 -1.10131200    2.48621200   -0.16397900
 C                  0.74496000    2.10776400   -1.50693700
 C                 -1.97118100    2.11489800    0.88796000
 C                 -1.32749800    3.70810900   -0.87335800
 C                  0.49888200    3.32684000   -2.18385400
 H                  1.57739500    1.47361900   -1.78507700
 C                 -3.03582400    2.91985500    1.21372400
 H                 -1.77770000    1.19714100    1.43218400
 C                 -2.43089900    4.52197600   -0.52284100
 N                 -0.51180000    4.11195600   -1.88419900
 H                  1.16097400    3.63717000   -2.98826600
 C                 -3.27444700    4.13305300    0.50248000
 H                 -3.70638700    2.64358400    2.01982000
 H                 -2.58801400    5.44151900   -1.07444000
 C                 -4.39633700    4.94621100    0.86547300
 N                 -5.31109700    5.59492900    1.16972500
 N                 -1.41915600   -0.90010100   -0.98896000
 C                 -2.58920400   -1.42350300   -0.50269300
 C                 -1.26140700   -0.85116600   -2.30086400
 C                 -2.82153800   -1.53077400    0.89080600
 C                 -3.59205100   -1.86569300   -1.42370800
 C                 -2.26331100   -1.30718400   -3.19232300
 H                 -0.32714200   -0.44680200   -2.67658400
 C                 -4.01105700   -2.04420200    1.34734900
 H                 -2.04168100   -1.23807400    1.58281000
 C                 -4.81163300   -2.38795200   -0.93094900
 N                 -3.40764200   -1.79755100   -2.76994600
 H                 -2.09829900   -1.25569100   -4.26550900
 C                 -5.01959400   -2.47319900    0.43377700
 H                 -4.19624800   -2.13604400    2.41196200
 H                 -5.55911800   -2.71348600   -1.64495300
 C                 -6.24864400   -2.99938400    0.94826600
 N                 -7.24038800   -3.42269200    1.38146000

45
Pd3(OAc)6
 Pd                 0.00000000    1.83699200    0.00000000
 C                  2.27374300    1.24863400    1.86564600
 O                  1.60141200    2.11330500    1.23022300
 O                  2.29462200   -0.00437400    1.66782100
 C                  0.05552200   -2.59343600   -1.86564600
 O                 -1.02947000   -2.44351600   -1.23022300
 O                  1.15109900   -1.98501400   -1.66782100
 C                  0.05889200   -3.63939500   -2.95803600
 H                  0.79532500   -3.38371500   -3.72235600
 H                  0.34390200   -4.60131700   -2.51622700
 H                 -0.93684800   -3.73811500   -3.39383400
 C                  3.18125500    1.76869500    2.95803600
 H                  2.76887900    2.68039100    3.39383400
 H                  3.32804600    1.00308600    3.72235600
 H                  4.15680800    2.00283100    2.51622700
 Pd                -1.59088200   -0.91849600    0.00000000
 C                 -0.05552200   -2.59343600    1.86564600
 O                  1.02947000   -2.44351600    1.23022300
 O                 -1.15109900   -1.98501400    1.66782100
 C                  2.21822000    1.34480200   -1.86564600
 O                  1.14352300    1.98938800   -1.66782100
 O                  2.63088200    0.33021100   -1.23022300
 C                  3.12236300    1.87070000   -2.95803600
 H                  3.70572600    1.05772400   -3.39383400
 H                  2.53272100    2.38062900   -3.72235600
 H                  3.81290600    2.59848600   -2.51622700
 C                 -0.05889200   -3.63939500    2.95803600
 H                  0.93684800   -3.73811500    3.39383400
 H                 -0.79532500   -3.38371500    3.72235600
 H                 -0.34390200   -4.60131700    2.51622700
 Pd                 1.59088200   -0.91849600    0.00000000
 C                 -2.27374300    1.24863400   -1.86564600
 O                 -1.60141200    2.11330500   -1.23022300
 O                 -2.29462200   -0.00437400   -1.66782100
 C                 -3.18125500    1.76869500   -2.95803600
 H                 -2.76887900    2.68039100   -3.39383400
 H                 -3.32804600    1.00308600   -3.72235600
 H                 -4.15680800    2.00283100   -2.51622700
 C                 -2.21822000    1.34480200    1.86564600
 O                 -1.14352300    1.98938800    1.66782100
 O                 -2.63088200    0.33021100    1.23022300
 C                 -3.12236300    1.87070000    2.95803600
 H                 -3.81290600    2.59848600    2.51622700
 H                 -3.70572600    1.05772400    3.39383400
 H                 -2.53272100    2.38062900    3.72235600

16
Ag2(OAc)2
 C                 -2.67638300   -0.00002500   -0.00461700
 O                 -2.11179300    1.13864700   -0.00663400
 O                 -2.11179000   -1.13869200   -0.00664400
 O                  2.11179000    1.13869200   -0.00662400
 O                  2.11179300   -1.13864700   -0.00663200
 C                  2.67638300    0.00002500   -0.00460300
 C                  4.19247000   -0.00000400    0.03964600
 H                  4.50889400   -0.00079900    1.08940200
 H                  4.58956700   -0.89834700   -0.43664200
 H                  4.58961400    0.89898100   -0.43537800
 C                 -4.19247000    0.00000300    0.03962600
 H                 -4.58956600    0.89835500   -0.43664900
 H                 -4.58961200   -0.89897300   -0.43541500
 H                 -4.50889900    0.00078000    1.08938100
 Ag                 0.00000600   -1.38713200   -0.00684300
 Ag                -0.00000600    1.38713200   -0.00683200

16
(HOAc)2
 C                 -1.92185400    0.05576800    0.00001700
 O                 -1.24565900    1.08404800   -0.00000300
 O                 -1.41970000   -1.16630100    0.00017500
 H                 -0.41469500   -1.12640100    0.00032600
 H                  0.41469800    1.12636300    0.00015000
 O                  1.24567600   -1.08406600    0.00005900
 C                  1.92184700   -0.05576900    0.00007000
 O                  1.41969700    1.16629600    0.00008000
 C                  3.42847000   -0.07504500   -0.00001700
 H                  3.80384000    0.45453700    0.88164200
 H                  3.78729600   -1.10427400   -0.00017200
 H                  3.80378300    0.45480900   -0.88153200
 C                 -3.42847700    0.07507000   -0.00034100
 H                 -3.80362400   -0.45485000   -0.88189200
 H                 -3.80402200   -0.45444300    0.88128100
 H                 -3.78729900    1.10430100   -0.00066300

17
L7
 C                  0.14765800   -1.99275100    0.00000000
 C                 -1.08578300   -1.38988800    0.00000000
 C                 -1.18897400    0.02421900    0.00000000
 C                  0.00000000    0.81668400    0.00000000
 C                  1.26264300    0.18158200    0.00000000
 C                  1.33422300   -1.20134700    0.00000000
 H                  0.23836200   -3.07350800    0.00000000
 H                 -2.00386500   -1.96765500    0.00000000
 H                  2.15491400    0.79730300    0.00000000
 C                 -1.26037800    2.71006500    0.00000000
 C                 -2.44543500    1.92084600    0.00000000
 H                 -1.33000500    3.79634800    0.00000000
 H                 -3.42061000    2.40466500    0.00000000
 N                 -0.05701400    2.18111600    0.00000000
 N                 -2.42340600    0.60577600    0.00000000
 C                  2.61028400   -1.85368300    0.00000000
 N                  3.63981600   -2.39425000    0.00000000

18
L8
 C                  0.91391100    1.72726600   -0.02316100
 C                  0.98291300    0.34383800   -0.02223900
 C                 -0.20633400   -0.38521200   -0.01989800
 C                 -1.43641300    0.28235600    0.00425100
 C                 -1.46471900    1.66478300    0.01655000
 N                 -0.29167100    2.33886000   -0.00026800
 H                 -0.15418500   -1.46989500   -0.05355000
 H                  1.80858500    2.33871300   -0.05853800
 H                 -2.37543800    2.24691300    0.03160200
 H                 -0.32033200    3.35437100   -0.00361200
 S                  2.63289600   -0.46335000    0.00337000
 O                  2.76953600   -0.74832300    1.44508200
 O                  2.40680500   -1.62605500   -0.87439100
 O                  3.48793300    0.61915300   -0.52944700
 C                 -2.72939900   -0.49909400    0.00069400
 F                 -2.77877600   -1.33808800    1.04684600
 F                 -2.83717300   -1.22976100   -1.12042700
 F                 -3.79707500    0.32447900    0.06968500

16
Anisole
 C                  0.03608700    1.06137600   -0.00022600
 C                 -1.33154500    1.35203900   -0.00001900
 C                 -2.28032800    0.33321600    0.00013600
 C                 -1.85147600   -0.99839500    0.00016200
 C                 -0.49597200   -1.30398000   -0.00004600
 C                  0.45483300   -0.27362100   -0.00023500
 H                  0.75516300    1.87195400   -0.00039900
 H                 -1.64886800    2.39136100   -0.00003900
 H                 -3.34007700    0.56920000    0.00024500
 H                 -2.57934200   -1.80515100    0.00029400
 H                 -0.14478500   -2.33085400   -0.00004000
 O                  1.76036700   -0.67517000   -0.00028700
 C                  2.76201300    0.32686900    0.00035200
 H                  2.69838500    0.96064600    0.89492600
 H                  3.71645900   -0.20237800    0.00014700
 H                  2.69846000    0.96155600   -0.89359000

66
Pre_TS1m
 C                 -3.76223000    0.39351800    1.45756400
 C                 -4.47940300    1.53980600    1.11695700
 C                 -3.92404700    2.83013300    1.33096600
 C                 -2.63763700    2.96305500    1.78972900
 C                 -1.84229800    1.80702800    2.04215500
 H                 -0.91168200    1.91503300    2.59095600
 C                 -2.44552200    0.52506000    1.92320000
 H                 -1.93205800   -0.37598700    2.24700300
 Pd                -0.94595200    1.11914800    0.02365800
 O                 -2.44851100    1.92524400   -1.03197600
 C                 -3.12356600    1.24368500   -1.90222500
 O                 -3.07819600    0.01311400   -2.07223700
 Ag                -2.33404000   -1.61156900   -0.67334400
 O                 -3.29463300   -2.93764400    0.76260900
 C                 -2.59300000   -3.09927200    1.82213500
 O                 -1.52122800   -2.50116200    2.07807500
 C                 -3.13440700   -4.11752000    2.81775400
 H                 -2.64908200   -4.00866600    3.78974800
 H                 -4.21861600   -4.01450300    2.91937100
 H                 -2.93818400   -5.12588300    2.43510200
 C                 -4.08702000    2.08764700   -2.71233300
 H                 -4.46925100    1.51096200   -3.55582500
 H                 -4.92111800    2.38215800   -2.06489800
 H                 -3.59599000    2.99876600   -3.06320600
 H                 -4.53498700    3.69319600    1.08962300
 N                  0.73284700    0.45717200    1.01658200
 C                  1.86287800    1.24000900    1.06038800
 C                  0.78390200   -0.77032300    1.51045600
 C                  1.88072300    2.54235800    0.50862000
 C                  3.04395900    0.70598100    1.65857100
 C                  1.97804800   -1.25746000    2.10689300
 H                 -0.10685600   -1.39640600    1.46449100
 C                  3.03908700    3.28126100    0.53821200
 H                  0.98347100    2.93036700    0.03876000
 C                  4.22318200    1.48473300    1.68154300
 N                  3.07971500   -0.54820800    2.18844200
 H                  1.98981700   -2.26735700    2.50573800
 C                  4.22340100    2.75137400    1.12566400
 H                  3.06761600    4.27281300    0.10079000
 H                  5.11284100    1.05000700    2.12169400
 C                  5.42101500    3.53721700    1.12613000
 N                  6.38788400    4.18229100    1.12688800
 N                  4.34410600    0.85616100   -1.80592500
 C                  3.06004700    0.73902900   -2.15434800
 C                  4.89935300   -0.15884900   -1.13380100
 C                  2.29052700   -0.38622500   -1.84186900
 H                  2.61455000    1.57729400   -2.68240000
 C                  4.20843800   -1.32264800   -0.78792700
 H                  5.93777500   -0.03103100   -0.83976700
 C                  2.87027600   -1.44697800   -1.15752400
 S                  0.55214500   -0.43286300   -2.28647000
 C                  4.90375800   -2.40652900   -0.01203800
 H                  2.28167100   -2.31826800   -0.89614200
 O                  0.44969300   -0.51002200   -3.74087300
 O                 -0.01246900   -1.54723800   -1.47775600
 O                  0.05410000    0.94336200   -1.78353600
 F                  5.63619300   -3.20527500   -0.81449700
 F                  4.01971100   -3.19411300    0.63983300
 F                  5.74510500   -1.88308200    0.90531900
 H                 -4.17436100   -0.60049800    1.34240900
 H                 -2.21112000    3.94935700    1.94241600
 O                 -5.70481900    1.52752100    0.56160700
 C                 -6.26754100    0.25926500    0.20353900
 H                 -6.45656900   -0.35048800    1.09358900
 H                 -7.21037400    0.48886700   -0.29233600
 H                 -5.60214700   -0.27823200   -0.48028800

66
TS1m
 C                 -3.78084000    1.29426200    0.44972300
 C                 -4.65788400    2.37089300    0.53388700
 C                 -4.15572500    3.64734000    0.84643300
 C                 -2.79731800    3.83794700    1.08226700
 C                 -1.91678900    2.76042600    0.99698900
 H                 -0.86183900    2.91293000    1.20206400
 C                 -2.39063700    1.46632800    0.67926300
 H                 -2.03474800    0.60612700    1.61826200
 Pd                -1.12632900    0.41162300   -0.62168300
 O                 -2.63666500    0.28379900   -1.97768200
 C                 -3.16974500   -0.83314600   -2.31283300
 O                 -3.12405500   -1.91048500   -1.66806700
 Ag                -2.16502400   -2.13277800    0.26547700
 O                 -1.92458400   -2.09170400    2.41770100
 C                 -1.95461100   -1.10104000    3.19876800
 O                 -1.87239100    0.12926600    2.86675100
 C                 -2.08929300   -1.37843500    4.68378500
 H                 -1.51411500   -0.65223900    5.26306600
 H                 -3.14349100   -1.26811200    4.96425000
 H                 -1.77340700   -2.39766900    4.91325900
 C                 -3.91162700   -0.81781100   -3.63205400
 H                 -4.68790300   -1.58525500   -3.64155100
 H                 -4.33538300    0.16925800   -3.82961000
 H                 -3.19016300   -1.04383600   -4.42586700
 H                 -4.85836300    4.47277600    0.90577200
 N                  0.54900100    0.62367100    0.56208500
 C                  1.50480100    1.56161900    0.25471100
 C                  0.79372700   -0.22289600    1.54831700
 C                  1.33544500    2.44971400   -0.83308300
 C                  2.70159700    1.60944300    1.03252700
 C                  1.98362000   -0.13090800    2.31370700
 H                  0.06823700   -0.99935700    1.73677800
 C                  2.33331300    3.33953100   -1.14919500
 H                  0.42479100    2.39333100   -1.42038900
 C                  3.71173000    2.53876400    0.69500700
 N                  2.91555900    0.76278900    2.07685500
 H                  2.15161300   -0.83598000    3.12263100
 C                  3.53417700    3.38610200   -0.38368200
 H                  2.22207400    4.00992600   -1.99388600
 H                  4.61975200    2.54382100    1.28633900
 C                  4.56317800    4.31494400   -0.74500500
 N                  5.39189700    5.07439200   -1.04079200
 N                  4.16089100    0.31929500   -2.05156000
 C                  2.96133900   -0.22849200   -2.26750900
 C                  4.86245200   -0.11965900   -1.00038900
 C                  2.42343300   -1.22751300   -1.44878200
 H                  2.38851000    0.15437300   -3.10689500
 C                  4.40710300   -1.11676400   -0.13449000
 H                  5.82256500    0.35908200   -0.82729800
 C                  3.16063600   -1.69542100   -0.36893400
 S                  0.76952000   -1.85535000   -1.77141200
 C                  5.24409100   -1.53408300    1.04164400
 H                  2.75172300   -2.45612300    0.28552400
 O                  0.83583600   -2.74787800   -2.92740900
 O                  0.31792900   -2.43669800   -0.47578600
 O                  0.00712300   -0.56379600   -2.10966700
 F                  6.16188700   -2.46226000    0.70287700
 F                  4.48272400   -2.06652900    2.02576800
 F                  5.91228600   -0.48316300    1.56288300
 H                 -4.14564800    0.30184800    0.21854000
 H                 -2.43134700    4.82967100    1.33189000
 O                 -6.00034800    2.29837600    0.32968500
 C                 -6.54207800    1.03964200   -0.04741500
 H                 -6.39547100    0.28871500    0.73980900
 H                 -7.60974100    1.20614200   -0.19512500
 H                 -6.09355600    0.67684100   -0.98099200

66
Pro 1m
 C                 -3.55251500    1.36603300    0.37411400
 C                 -4.41493600    2.06625100    1.23464400
 C                 -3.92414000    3.12587500    2.00956100
 C                 -2.58476600    3.47978300    1.90686100
 C                 -1.71411500    2.79056900    1.05134600
 H                 -0.67557000    3.09944700    0.99162800
 C                 -2.19432000    1.73297700    0.27175900
 H                 -2.91009500    0.20016800    2.05100700
 Pd                -1.01776100    0.70550600   -0.95491400
 O                 -2.45378100    0.70454400   -2.40476400
 C                 -3.30953300   -0.22142100   -2.60640400
 O                 -3.52939600   -1.22075700   -1.86909300
 Ag                -2.14422700   -1.84123900   -0.27078200
 O                 -2.17436900   -2.08579500    2.05985100
 C                 -2.52787400   -1.42114100    3.03254700
 O                 -2.89478800   -0.14894400    2.97778600
 C                 -2.58160800   -1.98129500    4.42748400
 H                 -2.05304200   -1.31914400    5.11961500
 H                 -3.62566500   -2.02831700    4.75590000
 H                 -2.14646600   -2.98038100    4.44310200
 C                 -4.12595800   -0.08190200   -3.87532600
 H                 -5.09073100   -0.58078300   -3.76415600
 H                 -4.25929000    0.96955500   -4.13785100
 H                 -3.57760700   -0.57046600   -4.68920000
 H                 -4.60485300    3.64967600    2.67193000
 N                  0.54551800    0.80045000    0.39242100
 C                  1.64483200    1.58118600    0.13582800
 C                  0.55786900    0.04422600    1.47808700
 C                  1.70876000    2.38984000   -1.02353600
 C                  2.74217700    1.55917900    1.05002800
 C                  1.65971500    0.04992100    2.36745600
 H                 -0.29651100   -0.59409100    1.65100600
 C                  2.83562900    3.13349700   -1.27490600
 H                  0.86596700    2.39071500   -1.70762600
 C                  3.89145600    2.33484100    0.77340400
 N                  2.72753300    0.79035500    2.17266200
 H                  1.64321700   -0.59058400    3.24492200
 C                  3.94012900    3.10506500   -0.37399200
 H                  2.90204400    3.74365600   -2.16849500
 H                  4.72190200    2.28393800    1.46758300
 C                  5.11057100    3.87569500   -0.67112900
 N                  6.05651200    4.50556800   -0.91502900
 N                  4.41676200   -0.05290000   -1.78372700
 C                  3.19745600   -0.48860200   -2.11461200
 C                  4.93361400   -0.47730000   -0.62537400
 C                  2.45751400   -1.35985800   -1.30849700
 H                  2.77572700   -0.11523900   -3.04324300
 C                  4.26714700   -1.34766100    0.24077200
 H                  5.91456500   -0.08918100   -0.36410900
 C                  3.00171000   -1.81231400   -0.11319700
 S                  0.80290600   -1.84728700   -1.81065100
 C                  4.90389700   -1.74933800    1.54097800
 H                  2.43418400   -2.47286800    0.53098800
 O                  0.92033100   -2.85032400   -2.86869900
 O                  0.16630200   -2.31396100   -0.52808600
 O                  0.19765600   -0.54222000   -2.29842700
 F                  5.76574700   -2.77499100    1.38523000
 F                  3.97725700   -2.14107800    2.44642400
 F                  5.59782200   -0.72454200    2.08163000
 H                 -3.93963700    0.56882900   -0.24431200
 H                 -2.20548400    4.30594600    2.50281800
 O                 -5.73342300    1.76807700    1.38971400
 C                 -6.27419600    0.71065200    0.61040200
 H                 -5.78639100   -0.24659600    0.83749700
 H                 -7.33012000    0.65264600    0.87802500
 H                 -6.17801400    0.91226700   -0.46370600

66
Pre_TS1p
 C                 -3.54469400    0.00035700    1.65438000
 C                 -4.62505500    0.71780900    1.20592300
 C                 -4.52478900    2.12203700    1.03848000
 C                 -3.35812900    2.80775200    1.40293000
 C                 -2.26308700    2.07950600    1.86683600
 H                 -5.56274800    0.23816200    0.94643500
 H                 -3.28597700    3.88304100    1.30428700
 H                 -1.37732300    2.60709900    2.20915100
 C                 -2.31117100    0.66005600    1.94827800
 H                 -1.58482900    0.10567200    2.53008700
 Pd                -1.17655500    0.70537200   -0.00783000
 O                 -2.78180400    1.21369300   -1.10340100
 C                 -3.35664700    0.38481600   -1.91004700
 O                 -3.14927300   -0.84092200   -1.97978600
 Ag                -2.18108400   -2.20480700   -0.56069200
 O                 -2.02955300   -3.85815200    0.80425900
 C                 -1.75824400   -3.49060600    1.99765400
 O                 -1.55431300   -2.30375100    2.35735400
 C                 -1.65978600   -4.61434700    3.02170100
 H                 -1.63462500   -4.21553100    4.03778800
 H                 -2.49937400   -5.30577200    2.90659500
 H                 -0.74268400   -5.18670400    2.83864600
 C                 -4.38622300    1.03016800   -2.81340100
 H                 -4.89226900    0.27116300   -3.41103100
 H                 -5.11343900    1.57666300   -2.20367000
 H                 -3.89148900    1.75137300   -3.47183700
 N                  0.58559800    0.40817500    1.01342800
 C                  1.57780300    1.35920400    0.97456300
 C                  0.83178300   -0.75349300    1.59890000
 C                  1.38322900    2.60619400    0.33470700
 C                  2.83368600    1.06368800    1.58545000
 C                  2.09825400   -1.00700900    2.18965400
 H                  0.02010500   -1.48025900    1.64937100
 C                  2.40636600    3.52258400    0.29918200
 H                  0.43551400    2.80807700   -0.15169200
 C                  3.87204200    2.02171100    1.53806400
 N                  3.07563100   -0.13041200    2.19351300
 H                  2.27954100   -1.97089100    2.65628600
 C                  3.66361000    3.23223000    0.90263800
 H                  2.27295500    4.47336900   -0.20440900
 H                  4.82354200    1.76462700    1.98827700
 C                  4.71736800    4.19984700    0.83284600
 N                  5.56546200    4.99268400    0.77665700
 N                  4.14393100    1.26846000   -1.91353200
 C                  2.89237100    0.93154900   -2.23702100
 C                  4.85101700    0.39822100   -1.18345200
 C                  2.30614600   -0.27465400   -1.84163300
 H                  2.32184300    1.65345700   -2.81453400
 C                  4.34902500   -0.83235200   -0.75325600
 H                  5.85811300    0.70390100   -0.91197700
 C                  3.04531800   -1.18524800   -1.09717200
 S                  0.59433600   -0.62682100   -2.25649000
 C                  5.20554500   -1.73876500    0.08584000
 H                  2.59831400   -2.11806300   -0.77480200
 O                  0.49845600   -0.76424100   -3.70800000
 O                  0.22610400   -1.78184700   -1.40275300
 O                 -0.12132700    0.66934600   -1.79622300
 F                  6.07493000   -2.44471800   -0.66541700
 F                  4.45887600   -2.62750500    0.77820600
 F                  5.93363100   -1.02992600    0.97629600
 O                 -5.61995800    2.70984100    0.52445300
 C                 -5.58927200    4.11272600    0.26672500
 H                 -4.78198100    4.36121600   -0.43137500
 H                 -6.55343800    4.35035600   -0.18250700
 H                 -5.46709200    4.68109100    1.19586800
 H                 -3.58628000   -1.07275100    1.79950200

66
TS1p
 C                 -3.98267700    0.66884000    0.14476000
 C                 -4.98152000    1.61759900    0.15887400
 C                 -4.65754500    2.97301000    0.37349300
 C                 -3.32245100    3.35442600    0.59824900
 C                 -2.33497300    2.38004300    0.59438500
 H                 -6.02336100    1.35644900    0.00436500
 H                 -3.06123700    4.39034600    0.77802300
 H                 -1.31204100    2.68797100    0.79185900
 C                 -2.61528100    1.00395700    0.38228500
 H                 -2.25177800    0.33582200    1.48559900
 Pd                -1.19036500    0.00472200   -0.74939000
 O                 -2.61699600   -0.50496600   -2.10606800
 C                 -2.95264400   -1.72550500   -2.31712900
 O                 -2.77088400   -2.69797000   -1.54332000
 Ag                -1.89478400   -2.52595400    0.43607000
 O                 -1.76869000   -2.19082100    2.57793600
 C                 -1.99552200   -1.14115500    3.23749000
 O                 -2.09921500    0.04362100    2.76783100
 C                 -2.15500100   -1.27099300    4.74008200
 H                 -1.74056600   -0.39654000    5.24738100
 H                 -3.22534100   -1.31628800    4.97359200
 H                 -1.68317400   -2.18826100    5.09688900
 C                 -3.61800700   -1.98575500   -3.65125800
 H                 -4.26881200   -2.85979100   -3.58781600
 H                 -4.17502600   -1.10841400   -3.98676300
 H                 -2.82961400   -2.19173800   -4.38462700
 N                  0.38435200    0.59683000    0.44765400
 C                  1.22598000    1.60618600    0.04636000
 C                  0.68833500   -0.07161800    1.54790500
 C                  0.99506900    2.31436600   -1.15622500
 C                  2.36639700    1.91734200    0.84725600
 C                  1.81935100    0.27720900    2.32867300
 H                  0.05827500   -0.90441100    1.82096200
 C                  1.88035000    3.28526300   -1.55740500
 H                  0.13056400    2.05492000   -1.75880500
 C                  3.26023200    2.92554100    0.41988400
 N                  2.63835400    1.25006600    2.00248400
 H                  2.03807300   -0.28792200    3.23014700
 C                  3.02482600    3.59533100   -0.76719900
 H                  1.72404300    3.81878900   -2.48813800
 H                  4.13007200    3.13063400    1.03270900
 C                  3.93679300    4.60478000   -1.21605300
 N                  4.66860100    5.42985300   -1.58323000
 N                  4.13001200    0.47141600   -2.00414400
 C                  3.02724100   -0.26346200   -2.17745000
 C                  4.83519200    0.27551500   -0.88428000
 C                  2.59233700   -1.21386100   -1.24743200
 H                  2.44682000   -0.07706300   -3.07614500
 C                  4.47922300   -0.65444600    0.09539700
 H                  5.71258900    0.90274000   -0.75073400
 C                  3.33517400   -1.42830600   -0.09383400
 S                  1.05654700   -2.10741900   -1.52948800
 C                  5.30912600   -0.79290800    1.34012500
 H                  3.00281600   -2.14732700    0.64555800
 O                  1.30584600   -3.13120400   -2.54348100
 O                  0.63076000   -2.56933500   -0.17723200
 O                  0.14311700   -0.99693700   -2.06447400
 F                  6.36251900   -1.61471500    1.15518100
 F                  4.58396200   -1.29858800    2.36469000
 F                  5.79996500    0.40149800    1.73538700
 O                 -5.69869300    3.82717600    0.35874700
 C                 -5.45265300    5.21636900    0.55894100
 H                 -4.79306600    5.61684000   -0.21964100
 H                 -6.42765600    5.70008900    0.49684400
 H                 -5.01269400    5.40138600    1.54589900
 H                 -4.24533200   -0.37093800   -0.02026100

66
Pro 1p
 C                 -3.78857700    0.77156200   -0.55040000
 C                 -4.77701400    1.67037000   -0.14936500
 C                 -4.45039900    3.00174500    0.13932500
 C                 -3.12016700    3.41907300    0.02011900
 C                 -2.13523600    2.50608300   -0.37369600
 H                 -5.81213800    1.35668300   -0.05584700
 H                 -2.83598800    4.44410600    0.22879900
 H                 -1.11551400    2.86863500   -0.46032300
 C                 -2.43895400    1.16928500   -0.66541600
 H                 -3.18336900    0.60890100    1.57207900
 Pd                -1.04778300   -0.14144000   -1.21485600
 O                 -2.33891600   -1.04435500   -2.50688700
 C                 -2.99371000   -2.11544800   -2.26351900
 O                 -3.13324400   -2.67745300   -1.14533900
 Ag                -1.97419500   -2.11741500    0.63382100
 O                 -2.12568500   -1.19007200    2.75590600
 C                 -2.70134100   -0.21945200    3.24706400
 O                 -3.25031500    0.76088800    2.54605600
 C                 -2.85088300   -0.02820500    4.73113700
 H                 -2.56435600    0.98900100    5.01292900
 H                 -3.90430700   -0.15838300    5.00305000
 H                 -2.24460100   -0.76175800    5.26231400
 C                 -3.65200100   -2.75634300   -3.46823800
 H                 -4.53136700   -3.32637700   -3.16227000
 H                 -3.91647700   -2.00322600   -4.21322300
 H                 -2.93218500   -3.44824300   -3.92094100
 N                  0.38913000    0.79648300   -0.06367500
 C                  1.42385500    1.47715500   -0.65611200
 C                  0.39959100    0.67085800    1.25369900
 C                  1.49055200    1.61997600   -2.06232600
 C                  2.45108400    2.03418400    0.16547200
 C                  1.43140600    1.23906700    2.03975900
 H                 -0.39922100    0.10187100    1.70732000
 C                  2.55454600    2.27583900   -2.63142500
 H                  0.70252100    1.18612900   -2.66966200
 C                  3.53549200    2.70877800   -0.44102300
 N                  2.43287600    1.91312100    1.52084300
 H                  1.41685900    1.10799900    3.11825300
 C                  3.58977900    2.82261400   -1.81802500
 H                  2.62437600    2.37607000   -3.70860200
 H                  4.31572000    3.10225700    0.19971900
 C                  4.69680600    3.48636800   -2.43929400
 N                  5.59057300    4.02824400   -2.94782800
 N                  4.51371800   -0.51648900   -1.46466400
 C                  3.37057000   -1.20142900   -1.56508400
 C                  4.97686000   -0.25987500   -0.23620300
 C                  2.65536600   -1.65382200   -0.45129100
 H                  2.98900900   -1.37958600   -2.56622400
 C                  4.33057400   -0.67407100    0.93091900
 H                  5.89341800    0.32128300   -0.17813100
 C                  3.14572700   -1.40028500    0.82329900
 S                  1.09605000   -2.51737600   -0.68191400
 C                  4.89888400   -0.31471000    2.27430800
 H                  2.59400400   -1.72787800    1.69607000
 O                  1.38976600   -3.88232100   -1.11829600
 O                  0.41425100   -2.38100400    0.65136200
 O                  0.40963500   -1.69051100   -1.75719300
 F                  5.86044600   -1.17698300    2.66315900
 F                  3.94483400   -0.32249100    3.23453500
 F                  5.45233900    0.91723400    2.25676400
 O                 -5.48444100    3.80011200    0.52639400
 C                 -5.20399500    5.16153000    0.80538400
 H                 -4.79843400    5.67715400   -0.07498200
 H                 -6.15758300    5.61393700    1.08190400
 H                 -4.49748600    5.26411900    1.63984000
 H                 -4.07846100   -0.24663000   -0.78092500

49
Int Pd1
 C                 -2.78080100   -2.91523200    1.49084300
 C                 -1.62378900   -2.19022500    1.10624500
 C                 -2.97820000   -0.56955600    0.14753400
 C                 -4.11965800   -1.33395500    0.54442200
 C                 -5.41420200   -0.86242400    0.22640000
 H                 -6.26730400   -1.45584100    0.53355500
 C                 -5.56192500    0.32998900   -0.46002100
 C                 -4.41851400    1.08773400   -0.84632100
 C                 -3.15037400    0.64710400   -0.55285900
 H                 -4.55991000    2.02485700   -1.37307300
 H                 -2.28175400    1.24257200   -0.81407000
 H                 -0.62162400   -2.56055100    1.28675300
 H                 -2.66487000   -3.85237000    2.02931900
 N                 -1.72611700   -1.04364900    0.45317200
 N                 -4.00118300   -2.50939300    1.22317700
 Pd                 0.00004100   -0.00001000    0.00001400
 O                  1.05711200   -2.87003200   -0.01052700
 C                  0.88107200   -2.47445300   -1.17025200
 O                  0.44417900   -1.29075800   -1.50184500
 C                  1.20174000   -3.35378400   -2.36724600
 H                  2.11855700   -2.98983000   -2.84526000
 H                  1.35328800   -4.38530800   -2.04470200
 H                  0.40174900   -3.29970800   -3.11095800
 O                 -1.05740400    2.86985200    0.01042300
 C                 -0.88131900    2.47435900    1.17016700
 O                 -0.44416100    1.29077200    1.50182500
 C                 -1.20222600    3.35364300    2.36713000
 H                 -0.40187400    3.30031600    3.11051400
 H                 -1.35468300    4.38499800    2.04447700
 H                 -2.11854000    2.98904300    2.84560800
 C                 -6.87081600    0.81522200   -0.78474600
 N                 -7.92830700    1.21692100   -1.05269300
 C                  2.78081000    2.91565000   -1.49011800
 C                  1.62382000    2.19047700   -1.10576400
 C                  2.97827900    0.56955000   -0.14755400
 C                  4.11971000    1.33414000   -0.54415100
 C                  5.41426900    0.86256000   -0.22626200
 H                  6.26734800    1.45612500   -0.53319600
 C                  5.56203400   -0.33008300    0.45975100
 C                  4.41864800   -1.08801000    0.84576400
 C                  3.15049200   -0.64734100    0.55242300
 H                  4.56007100   -2.02530700    1.37220000
 H                  2.28190100   -1.24294500    0.81343500
 H                  0.62164200    2.56083000   -1.28616300
 H                  2.66484800    3.85298300   -2.02824700
 N                  1.72617900    1.04369600   -0.45305600
 N                  4.00120300    2.50979500   -1.22252600
 C                  6.87094000   -0.81536300    0.78434600
 N                  7.92844500   -1.21710200    1.05218000

48
Pre_TSPd1
 C                  1.96315600   -2.19246100    2.53459400
 C                  0.82746900   -1.53805500    1.99724100
 C                  2.18561800   -0.43479000    0.48042000
 C                  3.31129200   -1.11023600    1.04894600
 C                  4.60103500   -0.87108500    0.52019500
 H                  5.44387400   -1.38887100    0.96250800
 C                  4.75418300    0.00464600   -0.53954400
 C                  3.62344000    0.66391200   -1.10588400
 C                  2.36112800    0.44685500   -0.61111500
 H                  3.77022200    1.34053100   -1.94020700
 H                  1.50212000    0.94965000   -1.04084700
 H                 -0.16955900   -1.72950800    2.37591500
 H                  1.83875000   -2.89368600    3.35622100
 N                  0.94322400   -0.67333100    1.00537800
 N                  3.18035800   -1.98615800    2.08362400
 Pd                -0.78079500    0.22909700    0.26964600
 O                  0.36376600    2.85448000   -1.00138100
 C                  0.28600900    2.94278800    0.22679900
 O                 -0.16312500    2.01001500    1.02605600
 C                  0.75683000    4.18382800    0.97026600
 H                  0.03362300    4.47415900    1.73761700
 H                  1.70232200    3.96066300    1.47815200
 H                  0.91457400    5.00269100    0.26616600
 C                 -4.30505000   -0.54102100   -0.75281500
 C                 -3.74838600   -0.59244100   -2.04181200
 C                 -2.72627600    0.25981100   -2.43496400
 C                 -2.24153700    1.21288400   -1.52564500
 C                 -2.76608800    1.26777100   -0.21043700
 C                 -3.82279400    0.38587100    0.16208400
 H                 -5.10008500   -1.22718300   -0.48903200
 H                 -4.13769800   -1.32486200   -2.74400300
 H                 -2.30136000    0.19659300   -3.43021700
 H                 -1.48613100    1.93488600   -1.81781400
 H                 -2.56259600    2.11291700    0.43858200
 O                 -4.28661700    0.55153800    1.42262300
 C                 -5.28577200   -0.34598600    1.88996600
 H                 -5.48495300   -0.05819300    2.92259500
 H                 -6.20685900   -0.25622900    1.30072800
 H                 -4.92878200   -1.38248000    1.85643400
 C                  6.05838700    0.25421600   -1.07913500
 N                  7.11351600    0.46363800   -1.52015100
 O                 -1.43731900   -1.61775700   -0.18854900
 C                 -0.79612500   -2.17819000   -1.18887100
 O                  0.15252700   -1.67579000   -1.78631900
 C                 -1.37266400   -3.53280200   -1.57131100
 H                 -1.59459400   -4.13044900   -0.68233100
 H                 -2.31624300   -3.37647200   -2.10676300
 H                 -0.67674000   -4.06461200   -2.22271000

48
TSPd1
 C                 -2.57186000   -2.55128700    1.91946900
 C                 -1.35231400   -2.03826800    1.41182000
 C                 -2.51510600   -0.39742900    0.27732500
 C                 -3.73127600   -0.94109300    0.80042600
 C                 -4.96415900   -0.34535300    0.44787500
 H                 -5.87628100   -0.76948800    0.85098800
 C                 -4.97831100    0.75183000   -0.39547500
 C                 -3.76109600    1.28716800   -0.90988700
 C                 -2.55026300    0.72448800   -0.58446900
 H                 -3.79931500    2.15292100   -1.56178000
 H                 -1.61967900    1.15218900   -0.95133900
 H                 -0.40152100   -2.49873400    1.65578800
 H                 -2.55794800   -3.41665400    2.57794800
 N                 -1.32406400   -0.98499800    0.61497300
 N                 -3.73996600   -2.02348400    1.62807500
 Pd                 0.59497500   -0.35102400   -0.05934700
 O                  2.74037800   -1.96223900   -1.80204800
 C                  1.68493500   -2.63556800   -1.59607900
 O                  0.68085100   -2.22289800   -0.93774500
 C                  1.62862500   -4.04142500   -2.14843500
 H                  2.18235500   -4.70495600   -1.47415700
 H                  0.59605000   -4.38719200   -2.21627100
 H                  2.11332700   -4.07881800   -3.12656900
 C                  4.35337200    1.39451600    0.68686900
 C                  4.38827300    2.41548800   -0.26588700
 C                  3.52404700    2.41899700   -1.36386900
 C                  2.60058100    1.38764100   -1.49676200
 C                  2.52205000    0.33372700   -0.55883600
 C                  3.41824800    0.36549600    0.54398300
 H                  5.03894400    1.42357900    1.52532400
 H                  5.11124700    3.21829400   -0.14547800
 H                  3.56790800    3.21977000   -2.09509300
 H                  1.91512100    1.38353800   -2.33718200
 H                  2.60784600   -0.84225000   -1.19501500
 O                  3.30047500   -0.66793400    1.41792800
 C                  4.17092600   -0.71145100    2.53949400
 H                  3.90397300   -1.61534700    3.08841400
 H                  5.22133800   -0.76989400    2.22806500
 H                  4.02847000    0.16378800    3.18479600
 C                 -6.22462200    1.36047700   -0.75731300
 N                 -7.23144800    1.85930300   -1.05596500
 O                  0.45682500    1.37598900    0.98506600
 C                  0.24282900    2.47778900    0.31628800
 O                 -0.09607000    2.54413500   -0.86838700
 C                  0.49410800    3.73069600    1.14068000
 H                  0.19544600    3.58764400    2.18240900
 H                  1.57117700    3.93663300    1.12445400
 H                 -0.03255400    4.58129500    0.70324300

48
ProPd1
 C                  2.53734200    2.57103800    1.98747000
 C                  1.33948800    1.91466900    1.60623900
 C                  2.55486100    0.44368300    0.31514300
 C                  3.74870900    1.12826500    0.70593600
 C                  4.99517800    0.68940800    0.20326800
 H                  5.89077200    1.21959000    0.50547400
 C                  5.04307400   -0.39686000   -0.65341100
 C                  3.84889300   -1.07995900   -1.02899100
 C                  2.62498500   -0.66922600   -0.55768800
 H                  3.91777300   -1.93738000   -1.68938800
 H                  1.71518000   -1.20945200   -0.81191200
 H                  0.37336200    2.24924000    1.97118700
 H                  2.49470800    3.42042200    2.66553700
 N                  1.34609200    0.87802600    0.78924400
 N                  3.71996700    2.19834500    1.55016700
 Pd                -0.62703800    0.03565800    0.24536900
 O                 -2.36798200    1.21753500   -2.36864100
 C                 -1.57597000    2.10151100   -1.80358100
 O                 -0.89480900    1.88679400   -0.79202400
 C                 -1.55878600    3.43494600   -2.49291900
 H                 -2.54858700    3.89653800   -2.41078800
 H                 -0.80902400    4.08195600   -2.03809100
 H                 -1.34823600    3.29781700   -3.55780400
 C                 -4.87597800   -0.47988900    0.17056000
 C                 -5.06278200   -1.62961600   -0.60453900
 C                 -3.97263400   -2.29602500   -1.15298000
 C                 -2.67727700   -1.81449900   -0.91609300
 C                 -2.46091200   -0.66199500   -0.15057300
 C                 -3.58255100    0.00097500    0.39541600
 H                 -5.73888400    0.02386400    0.59102400
 H                 -6.07203600   -1.99457400   -0.77419800
 H                 -4.11696400   -3.18966400   -1.75326200
 H                 -1.81709000   -2.34513400   -1.31146900
 H                 -2.39614300    0.39168900   -1.80789400
 O                 -3.31453000    1.13724400    1.11906900
 C                 -4.40325600    1.81987400    1.71507300
 H                 -3.97000300    2.66670000    2.25012400
 H                 -5.11125300    2.19001600    0.96104700
 H                 -4.93986300    1.17752000    2.42513800
 C                  6.30306100   -0.84616900   -1.16852200
 N                  7.32096300   -1.21492400   -1.59244400
 O                 -0.29171800   -1.64376800    1.33375600
 C                  0.08381300   -2.70766700    0.68106700
 O                  0.35028000   -2.75566400   -0.52593900
 C                  0.14644800   -3.95148000    1.55482400
 H                  0.53228400   -3.71288400    2.54952400
 H                 -0.86955200   -4.34466900    1.67849500
 H                  0.76397600   -4.71499200    1.07753300

64
Int Pd2
Pd                 1.45202400   -0.36506100    0.92865900
 C                  2.13775200   -2.99270100    0.00747500
 O                  1.34622400   -1.97690600   -0.27738900
 O                  3.06978600   -2.95757400    0.80236700
 C                  1.77049300   -4.24799300   -0.76924900
 H                  1.66557700   -4.02191400   -1.83531000
 H                  2.53388800   -5.01378200   -0.62385200
 H                  0.80578000   -4.62839900   -0.41367400
 Pd                -1.45195200    0.36018900    0.93071100
 C                 -2.13785600    2.99218900    0.02219500
 O                 -3.06952200    2.95347000    0.81734300
 O                 -1.34676200    1.97754500   -0.26799500
 C                 -1.77043100    4.25121800   -0.74836800
 H                 -1.66364700    4.03012000   -1.81527600
 H                 -2.53458500    5.01580000   -0.60059800
 H                 -0.80658800    4.63073600   -0.38947200
 C                  0.49604900    1.77492700    2.70128900
 O                  1.52180300    1.29812800    2.11906900
 O                 -0.71492000    1.47849700    2.47980600
 C                  0.75561300    2.78399000    3.79688000
 H                 -0.11009700    3.43507400    3.92838500
 H                  0.93266200    2.24130700    4.73268900
 H                  1.65136800    3.36623600    3.57049300
 C                 -0.49526700   -1.78798300    2.69322500
 O                  0.71565000   -1.49046400    2.47290600
 O                 -1.52115100   -1.30851200    2.11343700
 C                 -0.75462200   -2.80223700    3.78404800
 H                 -0.93171600   -2.26400500    4.72241600
 H                 -1.65032300   -3.38350700    3.55496300
 H                  0.11116700   -3.45384600    3.91244700
 C                  2.16595800    2.49797500   -2.16834000
 C                  1.59553500    1.68333700   -1.15715500
 C                  3.62045200    0.56378700   -0.94718600
 C                  4.15752800    1.41228600   -1.96639700
 C                  5.50569100    1.25231000   -2.36113800
 H                  5.89614300    1.90470500   -3.13327300
 C                  6.28675600    0.28043300   -1.76093500
 C                  5.74121900   -0.56229400   -0.74963000
 C                  4.43435700   -0.42477300   -0.34611300
 H                  6.36975500   -1.32289400   -0.29997900
 H                  4.01329400   -1.09124600    0.40178100
 H                  0.56290900    1.82061200   -0.84475500
 H                  1.55201000    3.26250800   -2.63807900
 N                  2.31123000    0.73864100   -0.56714200
 N                  3.41056000    2.37793600   -2.57104800
 C                  7.65371600    0.11222500   -2.15768300
 N                  8.76297100   -0.03106900   -2.47455600
 C                 -2.16683500   -2.48800200   -2.17967300
 C                 -1.59628700   -1.67857100   -1.16438700
 C                 -3.62079600   -0.55924600   -0.94932200
 C                 -4.15799700   -1.40249000   -1.97282000
 C                 -5.50601000   -1.24002000   -2.36705400
 H                 -5.89655500   -1.88842200   -3.14249800
 C                 -6.28682400   -0.27082900   -1.76220100
 C                 -5.74118700    0.56662400   -0.74657700
 C                 -4.43446500    0.42659100   -0.34347600
 H                 -6.36953300    1.32519800   -0.29325500
 H                 -4.01332700    1.08914400    0.40784400
 H                 -0.56375900   -1.81774000   -0.85250300
 H                 -1.55312800   -3.25052700   -2.65297700
 N                 -2.31170200   -0.73645100   -0.56992700
 N                 -3.41129200   -2.36544700   -2.58207200
 C                 -7.65363000   -0.10010500   -2.15840500
 N                 -8.76275800    0.04518800   -2.47481600

63
Pre_TSPd2
 Pd                -0.66778100    0.89125700    0.20845400
 C                 -1.45515600    2.44727300   -2.01874300
 O                 -0.42746800    1.74550600   -1.59628900
 O                 -2.52037700    2.57204600   -1.42039500
 C                 -1.18810700    3.12352400   -3.35583400
 H                 -0.78405400    2.40613000   -4.07689100
 H                 -2.10912900    3.56458800   -3.74051300
 H                 -0.43936400    3.91237300   -3.22125000
 Pd                 1.81722400   -0.69175200    0.27008000
 C                 -0.27318500   -1.03245200    2.40985400
 O                 -0.93599500   -0.01130600    2.03759500
 O                  0.71450000   -1.55539900    1.81905300
 C                 -0.69931000   -1.67220200    3.71394000
 H                 -0.50540300   -2.74634000    3.68683600
 H                 -0.09940600   -1.24010300    4.52317900
 H                 -1.75302500   -1.47195400    3.91651300
 C                  1.74938100    1.92183900    1.60164900
 O                  0.64496700    2.21850300    1.05876300
 O                  2.37298500    0.81545100    1.52790200
 C                  2.42370300    3.01496400    2.39932700
 H                  3.13795100    2.58926300    3.10617000
 H                  2.96620300    3.66247000    1.70134800
 H                  1.67799100    3.62103600    2.91804200
 C                 -2.69847900   -2.19761600   -1.93950300
 C                 -1.73202200   -1.30443200   -1.41128500
 C                 -3.40608200   -0.23756800   -0.20735100
 C                 -4.34686400   -1.16261900   -0.75475200
 C                 -5.70891100   -1.06538900   -0.38540500
 H                 -6.40939000   -1.77507100   -0.80944300
 C                 -6.11116200   -0.07912900    0.49680100
 C                 -5.16553900    0.84432000    1.03235600
 C                 -3.83967500    0.76932600    0.68583700
 H                 -5.51082800    1.61584500    1.71121900
 H                 -3.11697200    1.47996800    1.06515200
 H                 -0.67791000   -1.41227800   -1.63961800
 H                 -2.37926800   -2.97510000   -2.62912600
 N                 -2.08643100   -0.35137100   -0.56597200
 N                 -3.97319100   -2.14114800   -1.62634300
 C                 -7.48828500    0.02372300    0.87989700
 N                 -8.60251000    0.11251500    1.19965200
 O                  2.80398800   -3.50025000   -0.22850000
 C                  1.78056400   -3.29850500   -0.86617100
 O                  1.17542400   -2.12734300   -0.96796800
 C                  1.05207400   -4.38926400   -1.63689600
 H                  0.82647500   -4.05833100   -2.65594800
 H                  1.66120900   -5.29410700   -1.66528500
 H                  0.10058300   -4.60949600   -1.13922700
 C                  4.79329800    1.54719400   -0.38802200
 C                  3.77851200    2.37236000   -0.91441000
 C                  2.66997300    1.85002400   -1.55411100
 C                  2.56417400    0.44975700   -1.70578400
 C                  3.56997700   -0.40158300   -1.18681500
 C                  4.69376600    0.16960200   -0.51815900
 H                  5.64282200    2.00005900    0.10837800
 H                  3.87861000    3.44917400   -0.80614000
 H                  1.87144700    2.47998000   -1.92244600
 H                  1.77211400    0.03629000   -2.31941500
 H                  3.62855700   -1.45329500   -1.44263800
 O                  5.60441100   -0.72589800   -0.07949000
 C                  6.69910100   -0.24640800    0.68961300
 H                  7.26691200   -1.13032800    0.98027400
 H                  7.33770700    0.42295500    0.09916200
 H                  6.34677800    0.27814700    1.58615900

63
TSPd2
 Pd                 0.73195300   -0.65562300    0.53916900
 C                  1.27060600   -2.73518700   -1.31932700
 O                  0.71748100   -1.54426700   -1.26685400
 O                  1.95851500   -3.23874200   -0.43437500
 C                  0.95535900   -3.46670000   -2.61537600
 H                  1.04565400   -2.79514800   -3.47401200
 H                  1.61983900   -4.32471200   -2.73158200
 H                 -0.08167700   -3.82132600   -2.58088700
 Pd                -1.83261000    0.85986200    0.38492500
 C                  0.10494200    1.31113800    2.64990000
 O                  0.78136800    0.26631600    2.37394100
 O                 -0.77093400    1.85673600    1.92115400
 C                  0.37512900    1.94469200    3.99797100
 H                  0.31222200    3.03265800    3.91915700
 H                 -0.40303900    1.61500200    4.69605100
 H                  1.34852600    1.64041500    4.38624700
 C                 -1.74702100   -1.76399000    1.70956000
 O                 -0.60842500   -2.03952700    1.22907900
 O                 -2.34010600   -0.63914300    1.68525900
 C                 -2.50847400   -2.90448500    2.34500100
 H                 -3.11106900   -2.53872000    3.17945900
 H                 -3.18785500   -3.31227600    1.58723900
 H                 -1.82692900   -3.69104200    2.67223100
 C                  2.73642700    2.89817500   -0.76389100
 C                  1.77829900    1.91823900   -0.40226800
 C                  3.48440500    0.36480200   -0.15910000
 C                  4.42088600    1.38584500   -0.51673900
 C                  5.79973600    1.07594300   -0.55773800
 H                  6.49630200    1.86145400   -0.82613000
 C                  6.22379800   -0.20706900   -0.25937000
 C                  5.28132900   -1.22043100    0.08178700
 C                  3.93599600   -0.94361000    0.13420700
 H                  5.63730100   -2.22227400    0.29471000
 H                  3.21239300   -1.72616400    0.35030000
 H                  0.72203500    2.15751700   -0.35879500
 H                  2.39966600    3.90406200   -1.00301100
 N                  2.14934600    0.68306600   -0.10401500
 N                  4.02658400    2.65466300   -0.81814100
 C                  7.62040800   -0.52711600   -0.29946800
 N                  8.75159600   -0.79365200   -0.32965700
 O                 -2.50148400    1.74826500   -2.61866100
 C                 -1.73051300    2.56154800   -2.02803900
 O                 -1.33208300    2.44083000   -0.82652900
 C                 -1.20719000    3.74865600   -2.80305900
 H                 -0.18057600    3.53234900   -3.12187100
 H                 -1.81831900    3.93009900   -3.68796000
 H                 -1.18380700    4.63308000   -2.16196300
 C                 -5.20229200   -1.34029400   -0.78938700
 C                 -4.61296700   -2.50462200   -1.28637300
 C                 -3.25809200   -2.54696600   -1.63097900
 C                 -2.48012100   -1.40642000   -1.46197200
 C                 -3.03143000   -0.20560400   -0.95709500
 C                 -4.41198600   -0.19920100   -0.61489600
 H                 -6.25500900   -1.34150200   -0.53289400
 H                 -5.23001700   -3.39103200   -1.41008300
 H                 -2.82028600   -3.46035900   -2.02218000
 H                 -1.42303100   -1.42791700   -1.70992800
 H                 -2.75790300    0.80147200   -1.79853700
 O                 -4.88290600    0.97423800   -0.12838700
 C                 -6.25464800    1.06549900    0.23287600
 H                 -6.39861600    2.08545400    0.59008000
 H                 -6.90656400    0.88249100   -0.63018600
 H                 -6.49865600    0.35819500    1.03452700

63
ProPd2
 Pd                -0.59134400   -1.20136100    0.58428900
 C                 -0.99984800    0.95870500    2.54834400
 O                 -0.57655800    0.68659200    1.32222800
 O                 -1.59530100    0.15896100    3.25494100
 C                 -0.69041200    2.38403700    2.96698300
 H                 -1.20133900    3.08488400    2.29694000
 H                 -1.02297800    2.55053000    3.99255800
 H                  0.38359000    2.57597400    2.87989100
 Pd                 1.93329100   -0.50497700   -0.63170400
 C                  0.36019300   -3.11264400   -1.33543100
 O                 -0.44595400   -3.01265000   -0.33966500
 O                  1.06309600   -2.18335700   -1.81037500
 C                  0.45125200   -4.48486800   -1.96540300
 H                  0.55086900   -4.39091700   -3.04957000
 H                  1.35808400   -4.97308900   -1.58977800
 H                 -0.41279200   -5.09944600   -1.70720900
 C                  1.93691700   -2.18314900    1.76110500
 O                  0.72373000   -1.87536000    1.99662200
 O                  2.61188100   -1.89378300    0.72898100
 C                  2.65518400   -2.93226200    2.86002500
 H                  3.47609500   -3.51884900    2.44328600
 H                  3.07710400   -2.19608000    3.55438400
 H                  1.96002000   -3.56802600    3.41134000
 C                 -2.50886200    0.03613600   -3.04050300
 C                 -1.64093100   -0.52690600   -2.07307000
 C                 -3.21010900   -0.07752400   -0.42422100
 C                 -4.05561200    0.48837800   -1.43036700
 C                 -5.31909300    1.00602800   -1.06224500
 H                 -5.94574300    1.43269300   -1.83652200
 C                 -5.72401000    0.95395600    0.25975300
 C                 -4.87836300    0.38004700    1.25340100
 C                 -3.64619300   -0.12915500    0.92038200
 H                 -5.21577500    0.35148000    2.28342700
 H                 -2.99562900   -0.54234200    1.68465700
 H                 -0.66848700   -0.92133200   -2.34290400
 H                 -2.19557300    0.06350700   -4.08128900
 N                 -1.98009700   -0.56631100   -0.79264400
 N                 -3.68313400    0.54499300   -2.73932800
 C                 -7.00267500    1.47880000    0.63895000
 N                 -8.03799000    1.90371500    0.95343600
 O                  0.03523500    2.32927000   -0.59912600
 C                  0.58670800    1.98354700   -1.73298300
 O                  1.19972100    0.93074700   -1.96880600
 C                  0.38796800    2.99693500   -2.82678000
 H                 -0.67519700    3.04685400   -3.08749600
 H                  0.68331600    3.98730000   -2.46820700
 H                  0.97311400    2.72030500   -3.70350600
 C                  4.40275600    2.77123400    0.51242300
 C                  4.11465800    2.94540000    1.86918900
 C                  3.20575100    2.10673100    2.50614800
 C                  2.57147500    1.09310000    1.77456800
 C                  2.83232500    0.91269400    0.41786000
 C                  3.77077100    1.75246500   -0.21122400
 H                  5.12469800    3.42304700    0.03339500
 H                  4.61412900    3.73673700    2.42119100
 H                  2.98782900    2.22838500    3.56377700
 H                  1.85571900    0.44816800    2.27081100
 H                  0.02952100    1.63699000    0.14193300
 O                  4.01342100    1.50674500   -1.53915100
 C                  4.98372800    2.29600100   -2.19963100
 H                  5.03196700    1.91712700   -3.22190100
 H                  4.69971400    3.35759600   -2.21829600
 H                  5.97109200    2.19988600   -1.72887600

38
Int 4
 Pd                 0.03442800    0.12042100    0.80754100
 O                 -1.61238200    0.90885600    1.67919000
 C                 -2.79298500    0.97301500    1.16855300
 O                 -3.14460100    0.62661500    0.02171600
 Ag                -1.56185700   -0.12232600   -1.48054400
 O                 -1.26652700   -2.30310900   -0.69429300
 C                 -1.08548900   -2.53671400    0.52669100
 O                 -0.55970100   -1.74426500    1.39250900
 C                 -1.53549200   -3.87549300    1.08238100
 H                 -1.02568600   -4.10863600    2.01900100
 H                 -2.61362800   -3.82285500    1.27424400
 H                 -1.36611700   -4.66246200    0.34343000
 C                 -3.83661700    1.52404800    2.12767000
 H                 -4.75874300    1.75475500    1.59185800
 H                 -4.04378400    0.77318400    2.89828800
 H                 -3.45408100    2.41592300    2.63141500
 O                  0.59412900    1.97189200    0.13552000
 C                  0.41794400    2.27706700   -1.10127200
 O                 -0.12139900    1.57326300   -1.98840600
 C                  0.90925900    3.66203800   -1.48783700
 H                  1.65369200    4.03244200   -0.78034800
 H                  1.31625600    3.64304800   -2.50174700
 H                  0.05331600    4.34680900   -1.48313100
 N                  1.80274800   -0.61970700    0.04006400
 C                  1.81867500   -1.44378200   -1.02517700
 C                  2.96359300   -0.15470900    0.54180600
 C                  2.99825600   -1.81244500   -1.65584100
 H                  0.84850400   -1.80206500   -1.34734800
 C                  4.19376500   -0.47270600   -0.04814200
 O                  2.80820300    0.60084500    1.63520000
 C                  4.20050300   -1.30664400   -1.16056000
 H                  2.96679200   -2.47325800   -2.51400500
 H                  5.11731300   -0.08539400    0.36156000
 C                  3.94062600    1.27636100    2.17591300
 H                  5.14424800   -1.56533200   -1.63122700
 H                  3.55239600    1.87176200    3.00118100
 H                  4.68363400    0.56322000    2.55145100
 H                  4.39624700    1.93374300    1.42701600

54
Pre_TS4o
 C                 -2.03132000    1.16208800    1.51434400
 C                 -2.30604500    2.52668500    1.50081300
 C                 -1.31429200    3.43640100    1.89643900
 C                 -0.06052400    3.01462100    2.32109300
 C                  0.22789000    1.64092700    2.33740700
 H                 -3.28230400    2.88845100    1.20055400
 H                  0.68824100    3.73239800    2.63805700
 H                  1.16407300    1.28750500    2.75695800
 C                 -0.73352600    0.69747500    1.89594200
 H                 -0.64114800   -0.37242800    2.07123600
 Pd                 0.66594300    0.77888000    0.04534100
 O                 -0.33633400    2.27476800   -0.83367600
 C                 -1.34874200    2.05263800   -1.61264400
 O                 -1.86353600    0.95281700   -1.85426400
 Ag                -1.10775800   -1.35848100   -1.21856700
 O                 -2.70836900   -2.38541400   -0.18249100
 C                 -2.36883200   -2.64331100    1.02393400
 O                 -1.22769800   -2.47730600    1.51401300
 C                 -3.48731000   -3.14251700    1.93143200
 H                 -3.09213500   -3.81291400    2.69894500
 H                 -3.92508900   -2.27247300    2.43658600
 H                 -4.27294800   -3.64039200    1.35799600
 C                 -1.93022300    3.32759300   -2.20339600
 H                 -2.48415200    3.85834900   -1.42030200
 H                 -1.13337100    3.99039300   -2.55119000
 H                 -2.60995800    3.08532500   -3.02217300
 H                 -1.54507100    4.49800800    1.87902200
 O                 -2.91080900    0.19496900    1.22464300
 C                 -4.10214100    0.51491600    0.50634300
 H                 -4.79548000    1.09009300    1.13264600
 H                 -3.85130300    1.06252000   -0.40629500
 H                 -4.53294100   -0.44969500    0.24227700
 O                  1.80287900    0.63905800   -1.66726300
 C                  1.60036300   -0.30314800   -2.51865600
 O                  0.73955800   -1.20437700   -2.45419600
 C                  2.51492800   -0.26452500   -3.73204300
 H                  2.74261300   -1.28255300   -4.05636900
 H                  1.98297900    0.23833600   -4.54779600
 H                  3.43280500    0.28855100   -3.52346800
 N                  1.96379500   -0.61333400    0.86465600
 C                  1.63562300   -1.91090500    1.02691000
 C                  3.24764500   -0.22146900    1.00111800
 C                  2.59809400   -2.87384000    1.30636900
 H                  0.57690100   -2.15737300    0.95063500
 C                  4.26839700   -1.13718600    1.26818200
 C                  3.92980900   -2.48022900    1.41464200
 H                  2.29305900   -3.90629000    1.42863200
 H                  5.29390300   -0.80652800    1.36850300
 H                  4.70797800   -3.20877500    1.62239900
 O                  3.41672900    1.10556100    0.87681300
 C                  4.74007700    1.61972800    0.74799600
 H                  5.30920400    1.48600100    1.67542900
 H                  5.26249100    1.13828000   -0.08559900
 H                  4.61772200    2.68241100    0.54169800

54
TS4o
 C                 -1.95860100    1.97661900   -0.02601600
 C                 -2.58925400    3.16524700   -0.40544800
 C                 -1.81103000    4.24594200   -0.82270900
 C                 -0.41653100    4.16719000   -0.84012300
 C                  0.19481400    2.97764700   -0.45573700
 H                 -3.66833900    3.26126200   -0.37836300
 H                  0.17707800    5.02212200   -1.15038400
 H                  1.27771900    2.91420800   -0.46473800
 C                 -0.54243200    1.83982200   -0.05542600
 H                 -0.16661000    1.35606900    1.16111800
 Pd                 0.27402500    0.04579100   -0.84875900
 O                 -1.39510700   -0.15069500   -2.00176400
 C                 -2.27278800   -1.07361000   -1.85548800
 O                 -2.39927900   -1.86100500   -0.88902400
 Ag                -1.22232800   -1.53814700    0.99068100
 O                 -0.74437800   -0.67223800    2.96962600
 C                 -0.24572200    0.44556800    3.24312000
 O                  0.13746800    1.34857700    2.41613000
 C                 -0.01496200    0.79173700    4.70498100
 H                  1.05904700    0.91892900    4.88027300
 H                 -0.49593700    1.74660200    4.93855600
 H                 -0.40350600    0.00538000    5.35387400
 C                 -3.24169400   -1.19424900   -3.02060200
 H                 -3.53059400   -0.20340700   -3.38170100
 H                 -2.73764400   -1.71132000   -3.84493700
 H                 -4.12286600   -1.76824800   -2.72807200
 H                 -2.30632500    5.16566500   -1.12343800
 O                 -2.63562900    0.90109700    0.44336100
 C                 -4.05441300    0.88792800    0.39803800
 H                 -4.48243000    1.65388200    1.05632000
 H                 -4.41396800    1.04023400   -0.62669500
 H                 -4.34714800   -0.10353600    0.74343400
 O                  1.00879000   -1.68680100   -1.73654800
 C                  1.06621900   -2.74673600   -1.00447400
 O                  0.71474400   -2.83955700    0.19006900
 C                  1.59161700   -3.98163700   -1.72179500
 H                  2.10568200   -4.63645300   -1.01426000
 H                  0.73595100   -4.53151600   -2.13150600
 H                  2.25303600   -3.71187300   -2.54824600
 N                  2.09712900    0.19323100    0.12033200
 C                  2.31087500   -0.42969200    1.29410600
 C                  3.12902700    0.78117200   -0.51388100
 C                  3.56132500   -0.46804000    1.89448800
 H                  1.45269100   -0.91711300    1.73100300
 C                  4.41872700    0.79085300    0.02894100
 C                  4.62696000    0.15702800    1.24965100
 H                  3.68694600   -0.98370300    2.83911700
 H                  5.23399300    1.27526200   -0.49191200
 H                  5.62058100    0.14951600    1.68768400
 O                  2.78603700    1.34159400   -1.68551400
 C                  3.80260300    1.93216000   -2.49043700
 H                  4.26663400    2.78384000   -1.97908200
 H                  4.56778500    1.19481600   -2.75740500
 H                  3.29298800    2.27578900   -3.38986800

54
Pro 4o
 C                 -0.79587900    2.06606600    1.54474700
 C                 -0.90723800    3.09432600    2.48512800
 C                 -0.01156600    4.16148300    2.45993700
 C                  0.99970100    4.18802400    1.49878200
 C                  1.11257600    3.14287900    0.57869300
 H                 -1.69061300    3.05194100    3.23655600
 H                  1.70269500    5.01648300    1.46683400
 H                  1.90770600    3.16503100   -0.16138500
 C                  0.21888600    2.06150000    0.58092600
 H                 -1.44719500   -0.44617700    2.41983700
 Pd                 0.49213400    0.58387500   -0.71542300
 O                 -0.76902800    1.55337000   -2.03019900
 C                 -2.02392400    1.42530500   -2.20678800
 O                 -2.78390100    0.56673800   -1.68148300
 Ag                -1.81392800   -1.12679600   -0.67672300
 O                 -2.87351600   -2.01939200    1.43918200
 C                 -1.91609700   -2.28736800    2.15609900
 O                 -1.18027400   -1.34944400    2.76360900
 C                 -1.40220500   -3.68171600    2.37964300
 H                 -0.70571000   -3.89217800    1.55780900
 H                 -0.87282000   -3.77025300    3.33071200
 H                 -2.22601100   -4.39520500    2.32346600
 C                 -2.65043900    2.45843000   -3.12737800
 H                 -2.79428000    3.38849900   -2.56478300
 H                 -1.98158300    2.67723500   -3.96325300
 H                 -3.61928700    2.11242100   -3.49174400
 H                 -0.10181000    4.96059400    3.19017200
 O                 -1.70483900    0.99924900    1.60238000
 C                 -3.08971200    1.34787200    1.42979400
 H                 -3.42713700    2.01927500    2.22625700
 H                 -3.23257200    1.80928500    0.45083300
 H                 -3.63833600    0.40672200    1.47323100
 O                  0.97765500   -1.16198200   -1.97356300
 C                  0.76162500   -2.32038200   -1.50390300
 O                 -0.17438300   -2.64188000   -0.70698200
 C                  1.75012900   -3.40934800   -1.88952600
 H                  2.61565100   -3.34135100   -1.21778500
 H                  1.30524400   -4.40076200   -1.78230400
 H                  2.10719200   -3.25771000   -2.91101200
 N                  1.99686300   -0.19786300    0.47674000
 C                  1.75698700   -1.02260900    1.51061800
 C                  3.26510700    0.00077100    0.06847700
 C                  2.77304100   -1.70194400    2.17008200
 H                  0.72188500   -1.13590000    1.79833100
 C                  4.34428800   -0.64951000    0.67879000
 C                  4.08510300   -1.51227400    1.73910200
 H                  2.53052200   -2.36061600    2.99566200
 H                  5.35640700   -0.48158000    0.33500700
 H                  4.90810200   -2.02757900    2.22528100
 O                  3.36905000    0.86380800   -0.95297900
 C                  4.64253100    1.06076000   -1.56135300
 H                  5.35184800    1.51102600   -0.85696800
 H                  5.04251000    0.11500300   -1.94344700
 H                  4.46242200    1.74463500   -2.38995200

15
L3
 C                  1.16631900    1.34704400   -0.00000200
 C                  2.20750300    0.42806800   -0.00000200
 C                  1.87846000   -0.93482100   -0.00001600
 C                  0.54597100   -1.31311800    0.00000400
 C                 -0.42322500   -0.29294600    0.00002900
 N                 -0.13261400    1.00387500    0.00000500
 H                  2.65826000   -1.69136100   -0.00002900
 H                  1.37035000    2.41624400    0.00000200
 H                  3.23957700    0.76216700    0.00001100
 H                  0.23344600   -2.35120700    0.00001500
 O                 -1.71691500   -0.68388000    0.00000200
 C                 -2.70166000    0.35057200   -0.00001200
 H                 -3.66218400   -0.16715500   -0.00000300
 H                 -2.60801500    0.98323500    0.88786600
 H                 -2.60802000    0.98320500   -0.88791300

69
TS1p_NHAc
 C                 -3.77943500   -0.41877600    0.09236400
 C                 -4.96633700    0.28266500    0.06586200
 C                 -4.97202200    1.68313500    0.24547000
 C                 -3.76048000    2.36150800    0.48412600
 C                 -2.58269600    1.63297000    0.52435900
 H                 -5.90654600   -0.23895600   -0.10093700
 H                 -3.77087800    3.43087400    0.63441000
 H                 -1.66187500    2.17006400    0.73291300
 C                 -2.53371200    0.22426600    0.34036100
 H                 -2.03341400   -0.33076300    1.44814500
 Pd                -0.90053300   -0.44425800   -0.75751200
 O                 -2.15337700   -1.30601500   -2.11000700
 C                 -2.18371300   -2.57502300   -2.29809900
 O                 -1.78958900   -3.46118300   -1.50024100
 Ag                -0.99644600   -3.04850000    0.47937200
 O                 -0.97298700   -2.64898300    2.61248800
 C                 -1.45063900   -1.66765000    3.24341100
 O                 -1.83486200   -0.55632200    2.74262800
 C                 -1.58275700   -1.79307400    4.74923000
 H                 -1.39781700   -0.83078700    5.23240600
 H                 -2.61080000   -2.09287500    4.98473900
 H                 -0.90308100   -2.55744700    5.13020700
 C                 -2.74216700   -3.01251400   -3.63501900
 H                 -3.17558300   -4.01147800   -3.55827100
 H                 -3.47781100   -2.29511600   -4.00477300
 H                 -1.91090000   -3.04883500   -4.34882000
 N                  0.47753900    0.52948300    0.43120300
 C                  1.05823100    1.70151600    0.01020000
 C                  0.92017800   -0.02361900    1.54834200
 C                  0.67590700    2.31008800   -1.20805200
 C                  2.08548700    2.29093500    0.80816700
 C                  1.92781200    0.60082200    2.32583100
 H                  0.50384400   -0.97664600    1.83741900
 C                  1.31045800    3.45375000   -1.62829900
 H                 -0.09998300    1.84360700   -1.80636700
 C                  2.72047000    3.47169500    0.36029000
 N                  2.49649400    1.73235800    1.97962300
 H                  2.26517000    0.12396600    3.24159600
 C                  2.34425900    4.04087600   -0.84283300
 H                  1.03839600    3.91686400   -2.56997400
 H                  3.51214700    3.88926600    0.97108000
 C                  2.99974400    5.22441100   -1.31375000
 N                  3.52503600    6.18678000   -1.69971300
 N                  4.16989800    1.23616600   -2.00306200
 C                  3.27329100    0.25839300   -2.16438200
 C                  4.88782700    1.23817600   -0.87423800
 C                  3.06385500   -0.74607500   -1.21330600
 H                  2.67606400    0.28196600   -3.07106900
 C                  4.74939600    0.27345900    0.12655200
 H                  5.59099600    2.05761600   -0.75121000
 C                  3.82262300   -0.75286300   -0.05019700
 S                  1.78612500   -1.98296300   -1.48294000
 C                  5.57396000    0.36416600    1.37930100
 H                  3.66067900   -1.51297200    0.70487100
 O                  2.27819600   -2.93737400   -2.47567000
 O                  1.46906900   -2.50740700   -0.12376000
 O                  0.63970700   -1.13113600   -2.04470500
 F                  6.79542700   -0.18537700    1.21969300
 F                  4.97937500   -0.27866600    2.41106600
 F                  5.76035800    1.64936600    1.74926600
 N                 -6.20707200    2.32482400    0.18811200
 H                 -6.99771800    1.71726800    0.01541400
 C                 -6.49829000    3.67992100    0.31593500
 C                 -7.97755200    3.99113200    0.16575800
 H                 -8.58519800    3.39191500    0.85369600
 H                 -8.13177900    5.04939200    0.37666000
 H                 -8.31464300    3.77842600   -0.85589300
 O                 -5.65408300    4.53349800    0.51912200
 H                 -3.79828300   -1.49411700   -0.05065000

65
TS1p_Me
 C                 -3.97389600    1.24394100    0.26083800
 C                 -4.84582600    2.31967600    0.29801900
 C                 -4.37239800    3.61941300    0.54829300
 C                 -3.00053800    3.80516000    0.78093800
 C                 -2.12883300    2.72500900    0.76028000
 H                 -5.90804100    2.16466500    0.12580600
 H                 -2.62471500    4.80543100    0.98102100
 H                 -1.07656500    2.89516400    0.96923100
 C                 -2.58309000    1.40567000    0.50118700
 H                 -2.26338300    0.61846300    1.51614500
 Pd                -1.28566400    0.28214800   -0.69108100
 O                 -2.77400600    0.00512000   -2.04762700
 C                 -3.23639900   -1.16043500   -2.32209400
 O                 -3.15135500   -2.18834800   -1.60585900
 Ag                -2.26129200   -2.22073100    0.37181600
 O                 -2.06856000   -2.00945600    2.51884400
 C                 -2.16253100   -0.96575300    3.22138300
 O                 -2.12543300    0.23900600    2.79940500
 C                 -2.32622500   -1.13894000    4.71937700
 H                 -1.83467800   -0.32499400    5.25716000
 H                 -3.39569400   -1.10132500    4.95841000
 H                 -1.93607700   -2.10777000    5.03681100
 C                 -3.93366900   -1.27410900   -3.66019400
 H                 -4.67542600   -2.07456300   -3.63565500
 H                 -4.39340300   -0.32466500   -3.94247900
 H                 -3.17634800   -1.52488000   -4.41213300
 N                  0.36237600    0.62875500    0.50179900
 C                  1.30407400    1.56124900    0.13917900
 C                  0.60440600   -0.13017100    1.55766900
 C                  1.13801400    2.35580300   -1.01920300
 C                  2.48197400    1.70021200    0.93435200
 C                  1.77577800    0.05030400    2.33592900
 H                 -0.10917800   -0.90450800    1.79492500
 C                  2.12119300    3.24296200   -1.38480100
 H                  0.24238100    2.22859200   -1.61852100
 C                  3.47767600    2.62447600    0.54403600
 N                  2.69221400    0.94486200    2.04724500
 H                  1.94195100   -0.58385600    3.20197600
 C                  3.30363500    3.37981800   -0.60151400
 H                  2.01322500    3.84121100   -2.28243200
 H                  4.37304400    2.69695500    1.15004400
 C                  4.31825800    4.30273000   -1.01492000
 N                  5.13495600    5.05741100   -1.35332700
 N                  4.03145600    0.22740800   -2.04026100
 C                  2.85179700   -0.37217400   -2.22695900
 C                  4.72599300   -0.09972900   -0.94473800
 C                  2.32768100   -1.31364300   -1.33464900
 H                  2.28333700   -0.07898400   -3.10459000
 C                  4.28326800   -1.03243300   -0.00365400
 H                  5.66909800    0.42011700   -0.79838600
 C                  3.05830700   -1.66598300   -0.20737500
 S                  0.69796900   -2.01555200   -1.62849700
 C                  5.11064500   -1.31943700    1.21739800
 H                  2.65936900   -2.38077700    0.50258500
 O                  0.81109000   -2.99526600   -2.70784700
 O                  0.24518500   -2.50576800   -0.29622200
 O                 -0.09655900   -0.77967600   -2.07884100
 F                  6.07609700   -2.22804100    0.97012700
 F                  4.35216600   -1.80712300    2.22619600
 F                  5.72098400   -0.20143100    1.66643300
 H                 -4.36057700    0.24871700    0.06640000
 C                 -5.32674500    4.78222400    0.60334400
 H                 -4.81722100    5.73032700    0.40697300
 H                 -6.13906400    4.66644200   -0.12140800
 H                 -5.78673100    4.85500700    1.59792700

62
TS1p_H
 C                 -3.91862700    1.77428600    0.42950200
 C                 -4.66271100    2.94217400    0.53308700
 C                 -4.02325300    4.14589900    0.85040200
 C                 -2.64589500    4.17758700    1.09026700
 C                 -1.90756300    3.00237500    1.00165800
 H                 -5.73546400    2.92459500    0.36418100
 H                 -2.15922300    5.11365000    1.34857600
 H                 -0.84351200    3.02824500    1.21754200
 C                 -2.51962500    1.76790900    0.66542400
 H                 -2.26453900    0.86432400    1.59173200
 Pd                -1.35773800    0.57616700   -0.61354600
 O                 -2.87837700    0.55143800   -1.96088900
 C                 -3.45475400   -0.53976500   -2.31577700
 O                 -3.46890600   -1.62107400   -1.67780200
 Ag                -2.59157200   -1.88016900    0.28601700
 O                 -2.35793100   -1.83560700    2.43528200
 C                 -2.32602400   -0.83285900    3.20111600
 O                 -2.15319200    0.38276600    2.85183600
 C                 -2.49797100   -1.07906700    4.68783100
 H                 -1.91350800   -0.36082800    5.26732000
 H                 -3.55459600   -0.93556100    4.94328400
 H                 -2.21851200   -2.10364800    4.94031200
 C                 -4.16373700   -0.48396200   -3.65104700
 H                 -4.98039300   -1.20769200   -3.67838200
 H                 -4.52872800    0.52437500   -3.85716200
 H                 -3.43669300   -0.75033800   -4.42713400
 H                 -4.60350700    5.06189800    0.92131600
 N                  0.33308600    0.66111200    0.56591400
 C                  1.36493600    1.51097300    0.24833400
 C                  0.50603700   -0.19361900    1.56041600
 C                  1.26962200    2.40071200   -0.84712100
 C                  2.56248800    1.46452400    1.02497900
 C                  1.70139600   -0.19682300    2.32297500
 H                 -0.28394900   -0.90188800    1.75878300
 C                  2.33825100    3.20112300   -1.17093100
 H                  0.35710300    2.41553000   -1.43405900
 C                  3.64701500    2.30239600    0.67888900
 N                  2.70551100    0.61219300    2.07673200
 H                  1.81034900   -0.90610800    3.13833700
 C                  3.53976800    3.15299700   -0.40646400
 H                  2.28286000    3.87125800   -2.02131500
 H                  4.55332700    2.23484700    1.26900600
 C                  4.64275700    3.98900300   -0.77606700
 N                  5.53203500    4.67373500   -1.07829600
 N                  3.90975000    0.04922900   -2.06507900
 C                  2.66893600   -0.40253200   -2.27006200
 C                  4.57859300   -0.43274400   -1.01143700
 C                  2.05606500   -1.34505300   -1.43734000
 H                  2.12508900    0.01526400   -3.11211000
 C                  4.04808700   -1.37914300   -0.13149600
 H                  5.57524800   -0.03144300   -0.84807200
 C                  2.75794900   -1.85781800   -0.35428900
 S                  0.35623100   -1.84395600   -1.74590200
 C                  4.85438200   -1.84764100    1.04680200
 H                  2.29181400   -2.57513800    0.31073400
 O                  0.34607200   -2.74510600   -2.89688700
 O                 -0.13020700   -2.37869100   -0.44362900
 O                 -0.30598000   -0.49868200   -2.08959000
 F                  5.70279200   -2.84149800    0.71368800
 F                  4.05851600   -2.31656300    2.03558600
 F                  5.59755800   -0.84348800    1.55934600
 H                 -4.41405800    0.84032800    0.18490600

62
TS1p_Cl
 C                 -3.97767000    0.73708400    0.22067300
 C                 -4.95986900    1.71567800    0.20531100
 C                 -4.58855300    3.04514500    0.43414600
 C                 -3.26389900    3.40298200    0.70144400
 C                 -2.29867500    2.40456300    0.72796000
 H                 -5.99873300    1.46873300    0.01628400
 H                 -3.00932300    4.44055300    0.88755000
 H                 -1.27483600    2.67976200    0.96288100
 C                 -2.61774600    1.04398700    0.48612600
 H                 -2.20481700    0.28883400    1.48555700
 Pd                -1.18988300    0.04735500   -0.68770800
 O                 -2.63162700   -0.39785000   -2.04756100
 C                 -2.94983000   -1.61058300   -2.32817900
 O                 -2.75156800   -2.62084400   -1.61000300
 Ag                -1.89866400   -2.54558300    0.38090600
 O                 -1.74405400   -2.29594100    2.52336300
 C                 -1.94850700   -1.25979100    3.21385100
 O                 -2.03233500   -0.06250700    2.77713300
 C                 -2.10200500   -1.43183800    4.71263200
 H                 -1.62566000   -2.35712200    5.04186900
 H                 -1.68998600   -0.57032100    5.24309800
 H                 -3.17144300   -1.48951200    4.94765800
 C                 -3.61284400   -1.80271700   -3.67402200
 H                 -4.25042200   -2.68853000   -3.66066100
 H                 -4.18269400   -0.91570700   -3.95853900
 H                 -2.82176300   -1.95424800   -4.41773100
 N                  0.40881400    0.58052800    0.50306700
 C                  1.24428300    1.60651700    0.13244900
 C                  0.73074000   -0.14091400    1.56400900
 C                  0.99422500    2.37052700   -1.03133500
 C                  2.40047100    1.87682800    0.92616600
 C                  1.87616500    0.16973400    2.33975100
 H                  0.10459600   -0.98577700    1.80755300
 C                  1.87646300    3.35589700   -1.40324500
 H                  0.11865500    2.14390300   -1.63083000
 C                  3.29077200    2.90051400    0.52931400
 N                  2.69089400    1.15555400    2.04340800
 H                  2.11017600   -0.43700700    3.20971200
 C                  3.03694300    3.62479000   -0.62134700
 H                  1.70499600    3.93277700   -2.30497100
 H                  4.17248100    3.07390100    1.13489200
 C                  3.94681500    4.64826800   -1.04169300
 N                  4.67857600    5.48316600   -1.38581100
 N                  4.10746800    0.55954300   -2.03043800
 C                  2.99798000   -0.16181900   -2.21528300
 C                  4.83235300    0.31191600   -0.93358100
 C                  2.57589100   -1.14950100   -1.31877300
 H                  2.40266700    0.06609100   -3.09449000
 C                  4.49015300   -0.65856200    0.01116700
 H                  5.71528400    0.92893000   -0.78953700
 C                  3.33880100   -1.41829900   -0.18988900
 S                  1.02990400   -2.02073200   -1.60776200
 C                  5.34240500   -0.85438300    1.23335300
 H                  3.01705900   -2.16784100    0.52339600
 O                  1.24080400   -2.98416600   -2.68642400
 O                  0.63007400   -2.54978700   -0.27402700
 O                  0.10763700   -0.87498600   -2.06217800
 F                  6.39059700   -1.66725400    0.99170700
 F                  4.63431100   -1.40567400    2.24622700
 F                  5.84106000    0.32077000    1.67317000
 H                 -4.26026400   -0.29566800    0.04514300
 Cl                -5.81395500    4.28731700    0.40278700

63
TS1p_CN
 C                 -4.01436000    0.92456900    0.26403700
 C                 -4.94676500    1.94958500    0.23648100
 C                 -4.52683200    3.27235300    0.46964400
 C                 -3.17968600    3.55436000    0.75533500
 C                 -2.26226700    2.51298400    0.79466100
 H                 -5.99328300    1.74841500    0.03378200
 H                 -2.87471000    4.57786700    0.94577700
 H                 -1.22941200    2.73403500    1.04459900
 C                 -2.64763500    1.17499400    0.53895800
 H                 -2.22403500    0.35835600    1.46992200
 Pd                -1.24513100    0.12506100   -0.64752800
 O                 -2.70838300   -0.24679400   -2.00386900
 C                 -3.05176400   -1.44485600   -2.32061700
 O                 -2.87042900   -2.47893800   -1.63357300
 Ag                -2.02876600   -2.47821400    0.36102200
 O                 -1.85420800   -2.26391700    2.50114100
 C                 -2.02430100   -1.22626700    3.20007800
 O                 -2.06218700   -0.02394600    2.77280600
 C                 -2.19018200   -1.40672900    4.69643000
 H                 -1.73808500   -2.34601700    5.02026900
 H                 -1.76110800   -0.55986700    5.23666900
 H                 -3.26209300   -1.44177200    4.92459800
 C                 -3.72280100   -1.58136600   -3.66863500
 H                 -4.37649600   -2.45529600   -3.68060200
 H                 -4.27707300   -0.67541400   -3.92250400
 H                 -2.93704500   -1.72339400   -4.41985200
 N                  0.38305800    0.58342300    0.53392400
 C                  1.24535300    1.59109600    0.17496200
 C                  0.69247400   -0.17094200    1.57550600
 C                  1.00844100    2.38652200   -0.97028700
 C                  2.41699100    1.80869800    0.96256200
 C                  1.85419100    0.08832000    2.34581500
 H                  0.04295000   -1.00160300    1.80686100
 C                  1.91788200    3.35136200   -1.33058000
 H                  0.12150700    2.20038200   -1.56684600
 C                  3.33542800    2.81196600    0.57776800
 N                  2.69523700    1.05531100    2.06126100
 H                  2.07819000   -0.54342000    3.20043800
 C                  3.09375800    3.56745900   -0.55526600
 H                  1.75626900    3.95180500   -2.21863700
 H                  4.22804300    2.94450300    1.17764700
 C                  4.03226400    4.56918800   -0.96480400
 N                  4.78810600    5.38590600   -1.30024100
 N                  4.05225800    0.50628000   -2.05097900
 C                  2.91870800   -0.17591600   -2.23739700
 C                  4.78007000    0.21539400   -0.96676200
 C                  2.47499600   -1.16604400   -1.35415700
 H                  2.32254400    0.08691100   -3.10626100
 C                  4.41722400   -0.76158300   -0.03640200
 H                  5.68351600    0.80152800   -0.82098400
 C                  3.24041700   -1.48071900   -0.23884800
 S                  0.89868500   -1.98043500   -1.64045900
 C                  5.27532200   -1.00532000    1.17338000
 H                  2.90285700   -2.23360500    0.46348400
 O                  1.05730300   -2.91603600   -2.75133900
 O                  0.49941200   -2.53088600   -0.31634000
 O                  0.00504600   -0.79121400   -2.05060300
 F                  6.30154200   -1.83649500    0.90368200
 F                  4.56273100   -1.56213400    2.17994800
 F                  5.80481500    0.14807100    1.63416800
 H                 -4.33856900   -0.09491100    0.08529700
 C                 -5.48159700    4.33931700    0.42878500
 N                 -6.25596100    5.20623200    0.39633900

64
TS1p_NO2
 C                 -3.95304400    0.39979800    0.22755700
 C                 -4.98974400    1.32069200    0.16751100
 C                 -4.68936000    2.66680800    0.37458500
 C                 -3.40298000    3.11711900    0.66301300
 C                 -2.38145800    2.17664200    0.73497900
 H                 -6.01130900    1.02666500   -0.03751100
 H                 -3.22989100    4.17309300    0.82741800
 H                 -1.38043400    2.50972500    0.98909700
 C                 -2.62443200    0.80190300    0.50484200
 H                 -2.10524400    0.04249600    1.43190900
 Pd                -1.10222100   -0.11794100   -0.65260900
 O                 -2.50844500   -0.66642500   -2.00830300
 C                 -2.71532600   -1.89951100   -2.31032100
 O                 -2.42401300   -2.89773900   -1.60846100
 Ag                -1.60658500   -2.77753400    0.39077300
 O                 -1.46440800   -2.50881500    2.52521500
 C                 -1.74824200   -1.48049500    3.20133000
 O                 -1.90952600   -0.29830300    2.74836400
 C                 -1.90487600   -1.64797900    4.70014100
 H                 -1.58645700   -0.74449300    5.22478800
 H                 -2.96668800   -1.80882400    4.92151200
 H                 -1.34578200   -2.51892900    5.04728200
 C                 -3.35981600   -2.12646900   -3.65886100
 H                 -3.90978300   -3.06915400   -3.66277200
 H                 -4.01243400   -1.29242100   -3.92505800
 H                 -2.55934800   -2.18626400   -4.40558700
 N                  0.46234200    0.53225000    0.52506300
 C                  1.20858200    1.62492400    0.15513200
 C                  0.85030400   -0.17161900    1.57566500
 C                  0.88756500    2.37720300   -0.99873800
 C                  2.34767300    1.97891400    0.94120900
 C                  1.97486700    0.22267000    2.34380400
 H                  0.29586700   -1.06628300    1.81570400
 C                  1.68579300    3.43257500   -1.36873300
 H                  0.02753600    2.08906300   -1.59407900
 C                  3.15066400    3.07312100    0.54614900
 N                  2.70509300    1.27282800    2.04828300
 H                  2.26543200   -0.37081900    3.20576200
 C                  2.82930700    3.78524100   -0.59512600
 H                  1.46023800    4.00237500   -2.26301500
 H                  4.02188400    3.30987300    1.14540500
 C                  3.65256500    4.87973100   -1.01499800
 N                  4.31488700    5.77066200   -1.35906600
 N                  4.11959600    0.82823700   -2.05167100
 C                  3.06853500    0.02282500   -2.22942600
 C                  4.87517900    0.63152300   -0.96530300
 C                  2.73713500   -1.00047700   -1.33477500
 H                  2.44692200    0.20864200   -3.10031900
 C                  4.62264500   -0.36939400   -0.02395700
 H                  5.70822900    1.31557300   -0.82703600
 C                  3.53257000   -1.21635800   -0.21695100
 S                  1.26095800   -1.98752800   -1.60964800
 C                  5.50221600   -0.50352000    1.18757600
 H                  3.28057000   -1.99389400    0.49438300
 O                  1.52216800   -2.91507400   -2.70758300
 O                  0.92000000   -2.55837300   -0.27833500
 O                  0.24228000   -0.90900400   -2.03843200
 F                  6.61394900   -1.21906500    0.92577800
 F                  4.85508200   -1.12467500    2.20063200
 F                  5.90070800    0.70631900    1.63507400
 H                 -4.16623000   -0.65182800    0.07060800
 N                 -5.78270500    3.65610000    0.29744700
 O                 -5.49013500    4.83719200    0.47123400
 O                 -6.91252700    3.23357200    0.06354400

54
TS4p
 C                 -2.26808400   -1.16173600    0.47081800
 C                 -3.64345500   -1.27697800    0.44309600
 C                 -4.43383400   -0.14454500    0.17092400
 C                 -3.82596900    1.10081000   -0.04754300
 C                 -2.43800200    1.19319000   -0.00186300
 H                 -4.14368100   -2.22275700    0.62631800
 H                 -4.42130200    1.98478000   -0.24494400
 H                 -1.98440300    2.16581000   -0.16101700
 C                 -1.60524600    0.07974900    0.25535300
 H                 -0.81171400    0.33342800    1.32637300
 Pd                 0.19113700    0.03390200   -0.85576300
 O                 -0.49245700   -1.63675600   -1.80291800
 C                 -0.16496700   -2.84230500   -1.52454700
 O                  0.50598500   -3.23854700   -0.54046600
 Ag                 1.27259300   -1.84605500    1.01060900
 O                  1.05291000   -0.87294600    2.97340000
 C                  0.35959300    0.13154100    3.27009000
 O                 -0.43668900    0.77310200    2.49920700
 C                  0.48773400    0.70081300    4.67281300
 H                  0.97915000    1.67902000    4.61516500
 H                 -0.50493400    0.86037000    5.10352500
 H                  1.07574400    0.03589900    5.30730800
 C                 -0.70591600   -3.87660800   -2.49595200
 H                 -1.78706100   -3.97392800   -2.34473100
 H                 -0.54502100   -3.54579600   -3.52544600
 H                 -0.23090500   -4.84428000   -2.32707400
 O                  1.92924800   -0.09911000   -2.00987400
 C                  3.00181700   -0.50318600   -1.42558500
 O                  3.11163800   -0.84118200   -0.22558800
 C                  4.22557300   -0.58921800   -2.32602800
 H                  5.12997000   -0.37403500   -1.75180600
 H                  4.30389000   -1.61505900   -2.70532000
 H                  4.14061500    0.08723400   -3.17933000
 N                  0.95262300    1.81720000   -0.13032800
 C                  1.84478300    1.82584500    0.87742000
 C                  0.66947400    2.96636900   -0.77095100
 C                  2.47008100    2.98873800    1.30379200
 H                  2.06287600    0.86496800    1.31914700
 C                  1.25093600    4.18271300   -0.39528900
 C                  2.15973000    4.18412800    0.65773600
 H                  3.18428500    2.94651000    2.11757300
 H                  1.00405700    5.09791000   -0.91690100
 H                  2.62562100    5.11616500    0.96336400
 O                 -0.20859300    2.81509800   -1.77690100
 C                 -0.53870100    3.94603000   -2.57822700
 H                 -1.03296400    4.72217100   -1.98190200
 H                  0.35446400    4.35845000   -3.06049000
 H                 -1.22541900    3.57040600   -3.33596400
 H                 -1.67345200   -2.04397100    0.68879100
 O                 -5.77212100   -0.35613700    0.15611900
 C                 -6.62827700    0.74335000   -0.11860900
 H                 -7.64349600    0.34540600   -0.08770700
 H                 -6.52141100    1.53118700    0.63755500
 H                 -6.43043200    1.16440300   -1.11223500

57
TS4p_NHAc
 C                 -1.83405300   -1.31017100    0.52568500
 C                 -3.20227000   -1.50473300    0.51873000
 C                 -3.54320600    0.85440000    0.03218400
 C                 -2.16458300    1.02557300    0.05902800
 H                 -3.61565400   -2.49296600    0.71259200
 H                 -4.21392500    1.68061100   -0.15267300
 H                 -1.77519800    2.02518600   -0.09959100
 C                 -1.25687600   -0.03389400    0.29679600
 H                 -0.44092900    0.27685500    1.33012500
 Pd                 0.52389100    0.01571700   -0.85081700
 O                 -0.05353900   -1.72351100   -1.74810400
 C                  0.39934500   -2.88910200   -1.47764000
 O                  1.10942300   -3.21854100   -0.49581300
 Ag                 1.76421300   -1.75453600    1.03316600
 O                  1.54727100   -0.74747200    2.97159600
 C                  0.79891700    0.22243200    3.25179500
 O                 -0.06740100    0.77306100    2.48762900
 C                  0.94447000    0.86474100    4.62077100
 H                  1.40030200    1.85438800    4.49892300
 H                 -0.04028300    1.01321000    5.07254000
 H                  1.57473000    0.25409500    5.26917500
 C                  0.02423600   -3.96038600   -2.48611600
 H                 -0.99265400   -3.80164100   -2.85339900
 H                  0.70397700   -3.88544400   -3.34269500
 H                  0.12424300   -4.95310300   -2.04344200
 O                  2.23765600   -0.03079200   -2.04035800
 C                  3.34909400   -0.33717700   -1.46758600
 O                  3.50607900   -0.62745300   -0.26107200
 C                  4.55686300   -0.36263300   -2.39282300
 H                  5.45072400   -0.04523200   -1.85024800
 H                  4.71552600   -1.39526000   -2.72574000
 H                  4.39813200    0.26344300   -3.27346000
 N                  1.16135300    1.86778300   -0.18757100
 C                  2.07902200    1.97277100    0.79152300
 C                  0.74423300    2.97747900   -0.82541200
 C                  2.59254300    3.19624900    1.19645800
 H                  2.40855500    1.04070900    1.22648700
 C                  1.20565700    4.24954900   -0.46732000
 C                  2.13861600    4.35008700    0.55912600
 H                  3.33121700    3.23279200    1.98839100
 H                  0.85040600    5.13138600   -0.98376900
 H                  2.51254400    5.32705200    0.85041000
 O                 -0.13507700    2.72892600   -1.80895400
 C                 -0.65841100    3.82147200   -2.56053500
 H                 -1.21231200    4.51324300   -1.91533800
 H                  0.14210900    4.35659900   -3.08329100
 H                 -1.33582200    3.37208200   -3.28556500
 H                 -1.18528900   -2.15580900    0.73278100
 C                 -4.07223800   -0.42755900    0.25693200
 N                 -5.44521200   -0.70484200    0.25318700
 H                 -5.68339700   -1.67057700    0.43498100
 C                 -6.50690500    0.14614000    0.00092200
 C                 -7.86151700   -0.54584400    0.01619700
 H                 -8.62175000    0.18765000    0.28954400
 H                 -8.09294600   -0.91684700   -0.98947000
 H                 -7.90470800   -1.39096500    0.71131800
 O                 -6.38506400    1.33600800   -0.24135200

53
TS4p_Me
 C                 -2.67328200   -0.45948400    0.44803300
 C                 -4.03644400   -0.21234200    0.38541300
 C                 -4.51967000    1.07298700    0.08825800
 C                 -3.59382700    2.10265700   -0.12490300
 C                 -2.22652000    1.85493000   -0.04800100
 H                 -4.74385600   -1.01913100    0.56430500
 H                 -3.95465100    3.10404700   -0.34962900
 H                 -1.53448400    2.67578300   -0.20291000
 C                 -1.71865600    0.56620800    0.23305300
 H                 -0.86148400    0.60080300    1.27182400
 Pd                 0.03592700    0.03807200   -0.84528700
 O                 -1.03957700   -1.42338700   -1.77514000
 C                 -0.98053300   -2.67375600   -1.50885600
 O                 -0.42745500   -3.21345300   -0.51942200
 Ag                 0.57639400   -2.03687100    1.06179000
 O                  0.62239800   -1.00316600    2.99436100
 C                  0.20668100    0.15455400    3.25402500
 O                 -0.39045800    0.95545400    2.45509100
 C                  0.46579000    0.71033500    4.64402500
 H                  1.19811700    1.52268800    4.56979300
 H                 -0.45408300    1.13797500    5.05290200
 H                  0.85179800   -0.06677500    5.30550200
 C                 -1.66180600   -3.56475700   -2.53202000
 H                 -2.62524000   -3.13752400   -2.82291000
 H                 -1.03605600   -3.61143700   -3.43032600
 H                 -1.79418100   -4.57223300   -2.13428300
 O                  1.67505100   -0.55662100   -1.98486400
 C                  2.61211700   -1.20278300   -1.38126800
 O                  2.63301200   -1.51932700   -0.17228400
 C                  3.76985000   -1.62353200   -2.27440300
 H                  4.70189400   -1.62317500   -1.70411400
 H                  3.58606400   -2.64853700   -2.61777200
 H                  3.85366100   -0.97669200   -3.15040000
 N                  1.22115700    1.58463300   -0.15017900
 C                  2.08518600    1.39011400    0.86339700
 C                  1.22724500    2.75856400   -0.80858400
 C                  2.97044000    2.37365600    1.28026600
 H                  2.06332600    0.41034100    1.31685500
 C                  2.08246000    3.80406700   -0.44194200
 C                  2.95927000    3.60037900    0.61833400
 H                  3.65010000    2.17160200    2.09961100
 H                  2.06611400    4.74455500   -0.97654100
 H                  3.63412600    4.39690700    0.91708900
 O                  0.34662600    2.80720000   -1.82148000
 C                  0.28387900    3.98261700   -2.62487700
 H                 -0.01691800    4.85216700   -2.02872600
 H                  1.24675700    4.17733200   -3.11002800
 H                 -0.47311000    3.77383900   -3.37990200
 H                 -2.32632000   -1.46111300    0.68498000
 C                 -6.00211000    1.33948700    0.03778700
 H                 -6.22514200    2.27251900   -0.48891200
 H                 -6.53657200    0.52486900   -0.46316600
 H                 -6.41833300    1.42335700    1.05055600

50
TS4p_H
 C                 -1.42200500    2.50854200    0.46803400
 C                 -1.68222900    3.87284500    0.41112700
 C                 -0.64328800    4.76613700    0.12868700
 C                  0.65572600    4.29324000   -0.07223800
 C                  0.91098300    2.92547800    0.00008900
 H                 -2.68831500    4.24542300    0.58375400
 H                  1.46249700    4.99164900   -0.27915000
 H                  1.92572700    2.56834200   -0.13897300
 C                 -0.11936500    1.99384600    0.26097700
 H                  0.20657900    1.17206700    1.27404900
 Pd                 0.03025300    0.16807100   -0.83289500
 O                 -1.71246600    0.65534000   -1.77150400
 C                 -2.85699200    0.13491900   -1.53180300
 O                 -3.16898800   -0.59666200   -0.56035800
 Ag                -1.73425200   -1.10938100    1.03921500
 O                 -0.77347200   -0.80480000    2.98170300
 C                  0.15356300   -0.00017600    3.25533200
 O                  0.69560400    0.84650400    2.46503100
 C                  0.74579500   -0.04404200    4.65360600
 H                  1.77432000   -0.41802400    4.59192700
 H                  0.79172700    0.96608900    5.07062600
 H                  0.15956000   -0.69711700    5.30183900
 C                 -3.92104400    0.45911700   -2.56469000
 H                 -3.87279000    1.51669000   -2.83757400
 H                 -3.72220600   -0.12543500   -3.46993400
 H                 -4.91230700    0.20636900   -2.18494500
 O                  0.07491600   -1.55166200   -1.99898300
 C                 -0.18853800   -2.66918400   -1.41228300
 O                 -0.47836000   -2.82063600   -0.20669900
 C                 -0.15797200   -3.88556100   -2.32545100
 H                  0.17648100   -4.76357000   -1.76770100
 H                 -1.17844500   -4.07870200   -2.67703700
 H                  0.47964400   -3.71562100   -3.19569900
 N                  1.89513700   -0.39196000   -0.13571700
 C                  2.02040100   -1.27738700    0.87025200
 C                  2.99442400    0.02804900   -0.78921400
 C                  3.25489200   -1.75597100    1.28458500
 H                  1.09681700   -1.61120300    1.31907100
 C                  4.27597900   -0.40016700   -0.42449100
 C                  4.39745200   -1.30114500    0.62812000
 H                  3.30820200   -2.47012200    2.09772300
 H                  5.14923600   -0.04388200   -0.95463200
 H                  5.38213100   -1.64931600    0.92528200
 O                  2.72573500    0.87686300   -1.79445600
 C                  3.80157400    1.36394400   -2.59249700
 H                  4.50511100    1.95044400   -1.99004100
 H                  4.32841100    0.53914800   -3.08494900
 H                  3.33615500    2.00307600   -3.34185100
 H                 -2.23066100    1.81969800    0.69445000
 H                 -0.84550800    5.83289300    0.07712600

50
TS4p_Cl
 C                 -2.40998000   -0.84744700    0.49179400
 C                 -3.79660500   -0.81108800    0.42593500
 C                 -4.42158800    0.40351600    0.13105000
 C                 -3.68874900    1.57308300   -0.07282100
 C                 -2.30055600    1.51313200    0.01213800
 H                 -4.39274800   -1.70098500    0.59670400
 H                 -4.20241700    2.50406200   -0.28781400
 H                 -1.73270000    2.42580300   -0.13109700
 C                 -1.61685500    0.30686200    0.28406900
 H                 -0.73658800    0.44667300    1.28749600
 Pd                 0.18535700    0.04223800   -0.83244100
 O                 -0.69617000   -1.54267400   -1.76126400
 C                 -0.45406800   -2.77652500   -1.51838800
 O                  0.19193300   -3.24478200   -0.54932700
 Ag                 1.04431300   -1.96506400    1.03680200
 O                  0.98577100   -0.94975900    2.97414000
 C                  0.41737300    0.13674100    3.25329000
 O                 -0.29723100    0.85361100    2.47111900
 C                  0.61790100    0.70934000    4.64564400
 H                  1.22445600    1.61933600    4.57063400
 H                 -0.34682300    0.99590400    5.07387500
 H                  1.12240800   -0.01120900    5.29109100
 C                 -1.02705500   -3.73939700   -2.54193600
 H                 -2.05524500   -3.46015600   -2.78768700
 H                 -0.43689000   -3.66786300   -3.46229000
 H                 -0.98801500   -4.76350000   -2.16755900
 O                  1.85459400   -0.30421700   -2.01424800
 C                  2.88800500   -0.81892700   -1.43875200
 O                  2.98000500   -1.13832100   -0.23495600
 C                  4.06880300   -1.06589200   -2.36499300
 H                  5.00579400   -0.94774600   -1.81564700
 H                  4.01599700   -2.10109700   -2.72247900
 H                  4.04277000   -0.40105000   -3.23100900
 N                  1.16028800    1.73143800   -0.14376500
 C                  2.06609100    1.64968800    0.84871000
 C                  0.98909000    2.89990800   -0.78984300
 C                  2.81812200    2.74218700    1.25509000
 H                  2.18855000    0.67308500    1.29275200
 C                  1.70286700    4.04955600   -0.43282500
 C                  2.62444800    3.96012900    0.60499800
 H                  3.53805800    2.62970300    2.05700100
 H                  1.54515200    4.98270100   -0.95714100
 H                  3.19152500    4.83918700    0.89606600
 O                  0.08305800    2.83499600   -1.77911500
 C                 -0.14978300    3.99239400   -2.57890800
 H                 -0.54942900    4.81510900   -1.97461000
 H                  0.76943800    4.31053200   -3.08278500
 H                 -0.88819900    3.68580300   -3.31872600
 H                 -1.92238400   -1.78889900    0.72693600
 Cl                -6.17083900    0.46324800    0.03405400

51
TS4p_CN
 C                 -2.50675800   -0.77737500    0.53817700
 C                 -3.88988300   -0.70471200    0.46746000
 C                 -3.72178600    1.67804700   -0.02115100
 C                 -2.33740700    1.58640200    0.06804200
 H                 -4.50535500   -1.58293000    0.63289800
 H                 -4.20839900    2.62424600   -0.23500400
 H                 -1.74284400    2.48247200   -0.06818200
 C                 -1.69143000    0.35939000    0.33106100
 H                 -0.75538700    0.45218800    1.27640900
 Pd                 0.10616900    0.05882400   -0.81136200
 O                 -0.84121600   -1.48621500   -1.74017500
 C                 -0.61343100   -2.72991200   -1.53214700
 O                  0.05058600   -3.22935800   -0.59160800
 Ag                 0.93982500   -2.00789200    1.01350800
 O                  0.94927400   -1.00410600    2.95110500
 C                  0.41008600    0.09428600    3.24452700
 O                 -0.29005900    0.83597700    2.47338000
 C                  0.63319800    0.64651800    4.64142400
 H                  1.25149100    1.54890100    4.57187800
 H                 -0.32332900    0.94115100    5.08247200
 H                  1.13292800   -0.08935100    5.27305900
 C                 -1.22877900   -3.65905900   -2.56135500
 H                 -2.25467700   -3.35195300   -2.78169900
 H                 -0.65474100   -3.58333400   -3.49154800
 H                 -1.20572900   -4.69067700   -2.20697000
 O                  1.72218100   -0.31787200   -2.04030700
 C                  2.75653400   -0.86916400   -1.49642100
 O                  2.86963700   -1.20003200   -0.29916700
 C                  3.90060100   -1.14212400   -2.45975900
 H                  4.85597300   -1.06238100   -1.93595600
 H                  3.80243100   -2.17002300   -2.82844000
 H                  3.87205200   -0.46524100   -3.31622500
 N                  1.14799400    1.71105500   -0.13282900
 C                  2.07249500    1.59498300    0.83899500
 C                  0.99640600    2.88836900   -0.76795300
 C                  2.86513200    2.66206100    1.23488700
 H                  2.17513800    0.61223400    1.27450200
 C                  1.75227400    4.01359700   -0.42014100
 C                  2.69351300    3.88951400    0.59615700
 H                  3.59890700    2.52334300    2.01992600
 H                  1.61053700    4.95463800   -0.93478900
 H                  3.29293400    4.74927200    0.87982100
 O                  0.06575900    2.85657300   -1.73535900
 C                 -0.14723900    4.02370400   -2.52787200
 H                 -0.50762000    4.85652300   -1.91306100
 H                  0.77096600    4.31335200   -3.05015800
 H                 -0.91044400    3.74268100   -3.25245500
 H                 -2.03848000   -1.72888800    0.77070300
 C                 -4.50288300    0.52718000    0.17378600
 C                 -5.92998800    0.61304000    0.08622400
 N                 -7.08873100    0.68617200    0.01482300

52
TS4p_NO2
 C                 -2.27225600   -0.91504400    0.53226600
 C                 -3.65833200   -0.91172400    0.45290500
 C                 -3.60479000    1.48556900   -0.01841500
 C                 -2.21679700    1.45996600    0.08008200
 H                 -4.24655300   -1.80812600    0.60372700
 H                 -4.15281500    2.39558800   -0.22780400
 H                 -1.66578500    2.38458700   -0.04548500
 C                 -1.51518200    0.26283800    0.33629900
 H                 -0.57210000    0.38761600    1.26744300
 Pd                 0.30234600    0.06418600   -0.80699300
 O                 -0.57240300   -1.51328500   -1.75148300
 C                 -0.28016400   -2.74684300   -1.56216100
 O                  0.41637700   -3.22364400   -0.63376100
 Ag                 1.23615900   -1.98390400    0.99235600
 O                  1.19770500   -1.00222900    2.93847800
 C                  0.60525100    0.06619200    3.24068700
 O                 -0.12650700    0.78115700    2.47396100
 C                  0.79553200    0.61322100    4.64441100
 H                  1.35973600    1.55111900    4.58701100
 H                 -0.17699200    0.84582100    5.08767900
 H                  1.33646500   -0.10025300    5.26770400
 C                 -0.86335900   -3.69164000   -2.59563400
 H                 -1.92597000   -3.47707500   -2.74083800
 H                 -0.36051600   -3.52368800   -3.55414500
 H                 -0.72375800   -4.72871500   -2.28741500
 O                  1.92640200   -0.21951400   -2.04471900
 C                  2.98808400   -0.72853600   -1.51063600
 O                  3.12124500   -1.06641100   -0.31794000
 C                  4.13790000   -0.93745400   -2.48281700
 H                  5.09140900   -0.82545300   -1.96164300
 H                  4.08118600   -1.96257300   -2.86756000
 H                  4.07650500   -0.24904800   -3.32829300
 N                  1.26545500    1.75720100   -0.11340400
 C                  2.19802000    1.67525400    0.85423100
 C                  1.05219300    2.93330300   -0.73305600
 C                  2.93756500    2.77568400    1.26109900
 H                  2.35088100    0.69350500    1.27716200
 C                  1.75211500    4.09049500   -0.37322900
 C                  2.70221800    4.00089600    0.63837500
 H                  3.68012000    2.66429900    2.04221200
 H                  1.56132200    5.02964200   -0.87531900
 H                  3.25886800    4.88599000    0.93108700
 O                  0.12044900    2.86678400   -1.69736100
 C                 -0.16018400    4.03357500   -2.46960000
 H                 -0.55927900    4.83603500   -1.83866900
 H                  0.73736300    4.37944700   -2.99351400
 H                 -0.91321900    3.72390500   -3.19310000
 H                 -1.75849900   -1.84350800    0.76111700
 C                 -4.30039100    0.29315300    0.16554600
 N                 -5.76899000    0.30849700    0.06507600
 O                 -6.31203700    1.38202900   -0.19521500
 O                 -6.36442200   -0.75257600    0.24625800

19
PhNHAc
 C                  0.74605200    1.03879900   -0.00003200
 C                  2.11600600    1.30051400   -0.00003200
 C                  3.05271800    0.26651400   -0.00001100
 C                  2.60600700   -1.05603400    0.00002100
 C                  1.24269600   -1.33485900    0.00002800
 C                  0.30328200   -0.29229000   -0.00000400
 H                  0.01984300    1.83827500   -0.00005700
 H                  2.45055100    2.33423400   -0.00005400
 H                  4.11597200    0.48667500   -0.00001200
 H                  3.31849800   -1.87607100    0.00004100
 H                  0.90014700   -2.36788800    0.00006400
 N                 -1.06002100   -0.65353500    0.00002400
 C                 -2.17022200    0.16129600    0.00001700
 H                 -1.23512500   -1.64831600   -0.00020800
 O                 -2.12685100    1.38304500    0.00007100
 C                 -3.49631900   -0.58648600   -0.00004600
 H                 -3.39867500   -1.67668800    0.00026900
 H                 -4.06892700   -0.28204900    0.88125100
 H                 -4.06864200   -0.28250900   -0.88168500

15
PhMe
 C                 -0.19467600    1.20244900   -0.00906500
 C                  1.20052800    1.20534200    0.00220600
 C                  1.90384500   -0.00014000    0.00854300
 C                  1.20016600   -1.20553500    0.00221000
 C                 -0.19492300   -1.20231500   -0.00906700
 C                 -0.91304500    0.00021400   -0.01153700
 H                 -0.73585600    2.14578900   -0.01786200
 H                  1.73817800    2.14970900    0.00157500
 H                  2.99019400   -0.00031600    0.01399100
 H                  1.73764600   -2.15000100    0.00158600
 H                 -0.73635700   -2.14552400   -0.01788900
 C                 -2.42302500    0.00008700    0.00943400
 H                 -2.83075100   -0.88084800   -0.49790300
 H                 -2.80568800   -0.01122800    1.03884900
 H                 -2.83059300    0.89181200   -0.47868600

12
PhH
 C                 -1.33846600   -0.39754200    0.00000400
 C                 -0.32483700   -1.35790600    0.00006600
 C                  1.01349800   -0.96036500   -0.00005400
 C                  1.33843100    0.39765300    0.00000700
 C                  0.32495000    1.35787600    0.00006000
 C                 -1.01357700    0.96028600   -0.00005600
 H                 -2.37973500   -0.70694700   -0.00006500
 H                 -0.57774600   -2.41433100    0.00008000
 H                  1.80212100   -1.70738400   -0.00015000
 H                  2.37977200    0.70679300    0.00000900
 H                  0.57761100    2.41435300    0.00001600
 H                 -1.80202000    1.70750500   -0.00006000

12
PhCl
 C                  0.17767400   -1.21611400   -0.00000600
 C                  1.57318400   -1.20747600    0.00001400
 C                  2.27338000    0.00000300   -0.00000900
 C                  1.57315800    1.20748900    0.00000500
 C                  0.17766900    1.21611400    0.00000200
 C                 -0.50393000   -0.00001500   -0.00002100
 H                 -0.37623800   -2.14838800    0.00000200
 H                  2.11119200   -2.15104400    0.00001600
 H                  3.35914200    0.00002800   -0.00000900
 H                  2.11118400    2.15104900    0.00000700
 H                 -0.37628900    2.14835900    0.00001200
 Cl                -2.26210600    0.00000000    0.00000400

13
PhCN
 C                  0.09085300   -1.21749200    0.00000000
 C                  1.48306500   -1.21089500    0.00000800
 C                  2.17932600    0.00002200   -0.00000500
 C                  1.48299500    1.21093700    0.00000100
 C                  0.09081500    1.21747600    0.00000600
 C                 -0.60965300   -0.00004100   -0.00000700
 H                 -0.46052700   -2.15165800   -0.00000400
 H                  2.02524600   -2.15147900    0.00000200
 H                  3.26530500    0.00007400   -0.00001400
 H                  2.02518400    2.15151700   -0.00000200
 H                 -0.46065300    2.15159000    0.00000500
 C                 -2.04288000   -0.00003100   -0.00000300
 N                 -3.20595400    0.00001500    0.00000200

14
PhNO2
 C                  0.42626600   -1.22075000    0.00000300
 C                  1.81924800   -1.21238700   -0.00000600
 C                  2.51433000   -0.00000100   -0.00000600
 C                  1.81924300    1.21238900    0.00000000
 C                  0.42626600    1.22075100    0.00000700
 C                 -0.24494800   -0.00000200    0.00000900
 H                 -0.14286300   -2.14159700    0.00000600
 H                  2.36161400   -2.15268800   -0.00001100
 H                  3.60032500    0.00000400   -0.00001100
 H                  2.36161500    2.15268700    0.00000000
 H                 -0.14287200    2.14159300    0.00001300
 N                 -1.71608700   -0.00000100    0.00002500
 O                 -2.28672600    1.09004800   -0.00002000
 O                 -2.28672900   -1.09004800   -0.00000700

73
Pre_TS5
 C                  2.26105000    2.97449100   -0.07671400
 C                  2.60110100    4.23173900   -0.58503800
 C                  2.88833100    4.37422800   -1.94753300
 C                  2.83749200    3.27467000   -2.79766200
 C                  2.49839100    2.01603000   -2.27800700
 H                  2.64116100    5.09953100    0.06378500
 H                  3.06215300    3.38267300   -3.85486100
 H                  2.46934500    1.15421800   -2.94018100
 C                  2.20971200    1.85683700   -0.92625400
 H                  3.15166100    5.35452000   -2.33411200
 O                  1.95325800    2.73404100    1.23760600
 C                  1.94748200    3.82682800    2.14035000
 H                  2.94008500    4.28867000    2.21957900
 H                  1.21754000    4.59002700    1.84017600
 H                  1.66306400    3.41052400    3.10761600
 C                  3.13994400   -1.20777000    0.46951900
 C                  3.75982200   -0.03176500    0.07389500
 C                  3.51730000   -2.28014400   -0.54199900
 C                  2.69527400   -1.49124700    1.86554900
 H                  3.99572700    0.78778300    0.74191800
 C                  4.53399300   -0.35874900   -1.18660200
 C                  3.64183600   -1.44337400   -1.83040700
 C                  5.02466000   -2.56800100   -0.24388100
 H                  2.86403100   -3.15021800   -0.56052200
 O                  2.35944600   -0.64784400    2.67778400
 O                  2.72326500   -2.80671600    2.11273900
 C                  5.72520500   -1.24194400   -0.67500900
 H                  4.82323200    0.49572000   -1.79733700
 H                  2.67610200   -1.07675500   -2.18900100
 H                  4.14827000   -1.98489100   -2.63552000
 H                  5.19257500   -2.82446300    0.80506100
 H                  5.36298100   -3.41356600   -0.85041900
 C                  2.18035300   -3.21040700    3.38005800
 H                  6.27201600   -0.76221000    0.14247100
 H                  6.43379800   -1.40798100   -1.49230400
 H                  2.29006400   -4.29370600    3.40994900
 H                  2.72636000   -2.73867600    4.20068900
 H                  1.12587800   -2.92910000    3.43096000
 Pd                 1.46842400    0.13075700   -0.21491500
 N                 -0.40380800    1.02253200   -0.50251000
 O                  0.40252700   -1.62676600    0.46530800
 C                 -1.22513300    1.21715400    0.57614100
 C                 -0.87157400    1.27058800   -1.71181600
 S                 -0.34393400   -2.40148100   -0.63162200
 C                 -0.77428800    0.96005900    1.89421000
 C                 -2.56044400    1.67150600    0.34886100
 C                 -2.19780000    1.73136000   -1.90211900
 H                 -0.20350300    1.10196800   -2.54641800
 C                 -2.04675500   -1.95462500   -0.25951000
 O                 -0.20409800   -3.84934300   -0.44543900
 O                 -0.06840500   -1.84401900   -1.97526600
 C                 -1.64084400    1.12700600    2.94604600
 H                  0.24542700    0.62660100    2.05368400
 C                 -3.43170800    1.83962000    1.44988700
 N                 -3.02920000    1.92802600   -0.90314900
 H                 -2.56551800    1.91313400   -2.90780700
 C                 -2.50911900   -1.97488500    1.06123800
 C                 -2.89765800   -1.53168200   -1.27091900
 C                 -2.98111000    1.56335400    2.72731500
 H                 -1.31444200    0.92133400    3.95938400
 H                 -4.44579500    2.16886200    1.25699700
 N                 -3.74156100   -1.59367400    1.40628000
 H                 -1.84762500   -2.28671500    1.86408400
 C                 -4.18227200   -1.12218200   -0.91324600
 H                 -2.54659500   -1.48981300   -2.29533100
 C                 -3.86136300    1.71517700    3.84731800
 C                 -4.55636500   -1.17306700    0.43071000
 C                 -5.14613900   -0.62315000   -1.95131400
 N                 -4.56577900    1.84287900    4.76322700
 H                 -5.54513600   -0.84252700    0.73705200
 F                 -5.92486300   -1.61502900   -2.43306300
 F                 -4.49632900   -0.08298100   -3.01050800
 F                 -5.96760500    0.32188500   -1.45028800

73
TS5
 C                  1.79526700    2.81206300   -0.27894800
 C                  1.49306100    4.00675000   -0.93964900
 C                  1.54588400    4.06073200   -2.33531500
 C                  1.91128500    2.93643600   -3.07411400
 C                  2.20984900    1.74502400   -2.40838400
 H                  1.21562800    4.89162100   -0.37874000
 H                  1.96551800    2.98202100   -4.15759900
 H                  2.49320100    0.87153400   -2.98619700
 C                  2.12817700    1.65034300   -1.01354000
 H                  1.30843000    4.99311200   -2.83910000
 O                  1.78973400    2.67074200    1.07363400
 C                  1.42226700    3.77722800    1.88310300
 H                  2.09786000    4.62781500    1.73006200
 H                  0.38949100    4.08732400    1.68187800
 H                  1.50512000    3.42450100    2.91139000
 C                  3.31600200   -0.66038700    0.45802800
 C                  3.68570900    0.62694000   -0.07207500
 C                  4.09262600   -1.70232600   -0.34418000
 C                  3.00288400   -0.84625300    1.90402100
 H                  3.81506300    1.46471900    0.60372900
 C                  4.68341300    0.32437100   -1.17523400
 C                  4.16539400   -1.02347700   -1.72486700
 C                  5.57028900   -1.56115400    0.12340700
 H                  3.67927400   -2.70799000   -0.29968900
 O                  2.55870700    0.01488000    2.64589800
 O                  3.24245500   -2.11084000    2.28890600
 C                  5.96375800   -0.14887700   -0.40940600
 H                  4.85374400    1.13544700   -1.88320600
 H                  3.19166600   -0.96555200   -2.21809600
 H                  4.88210900   -1.50512200   -2.39732000
 H                  5.66933400   -1.65552400    1.20728600
 H                  6.18361900   -2.34367000   -0.33484200
 C                  2.79494500   -2.45334400    3.60931300
 H                  6.24417300    0.54629800    0.38834000
 H                  6.80406500   -0.19918700   -1.10863100
 H                  3.08761400   -3.49272500    3.75385700
 H                  3.26386500   -1.80762400    4.35584500
 H                  1.70853100   -2.35100100    3.66748500
 Pd                 1.42133000   -0.17100800   -0.27956600
 N                 -0.52954300    0.51525900   -0.85130900
 O                  0.75945800   -2.04612600    0.45672100
 C                 -1.34781600    1.10031700    0.07675400
 C                 -0.95749100    0.42082200   -2.09541700
 S                 -0.21598500   -2.85898800   -0.41030900
 C                 -0.94730300    1.20206400    1.43130100
 C                 -2.62580100    1.58869300   -0.33075900
 C                 -2.22741900    0.92617100   -2.47493100
 H                 -0.31050800   -0.07925200   -2.80426000
 C                 -1.80802600   -2.24463000    0.16771300
 O                 -0.14327700   -4.28285200   -0.07365200
 O                 -0.13926500   -2.47430800   -1.83705000
 C                 -1.80011600    1.76358600    2.34920700
 H                  0.02985300    0.83031300    1.72284200
 C                 -3.48927800    2.16159500    0.63147000
 N                 -3.04551500    1.50333900   -1.62363300
 H                 -2.55782700    0.83202900   -3.50602300
 C                 -2.00704800   -1.96889500    1.52246200
 C                 -2.83678600   -1.99632900   -0.73364900
 C                 -3.08212300    2.24537500    1.95125800
 H                 -1.51355800    1.83252100    3.39250100
 H                 -4.46443900    2.50518000    0.30786800
 N                 -3.14401900   -1.45311400    2.00443200
 H                 -1.20572300   -2.14362900    2.23422100
 C                 -4.01818400   -1.44933000   -0.23869400
 H                 -2.69489400   -2.18809200   -1.79053300
 C                 -3.95241700    2.81631900    2.93592000
 C                 -4.12351700   -1.19625900    1.13299200
 C                 -5.16722300   -1.11711100   -1.14702300
 N                 -4.64850200    3.28437800    3.74091500
 H                 -5.02803100   -0.75083000    1.53918900
 F                 -6.14100900   -2.04971000   -1.08764800
 F                 -4.77647200   -1.02781900   -2.43751900
 F                 -5.73247800    0.06377400   -0.80598500

73
Pro 5
 C                  2.01831200    2.63387800   -0.55055800
 C                  1.04866800    3.31901200   -1.29130600
 C                  0.76368300    2.92785300   -2.60061000
 C                  1.43262600    1.85653300   -3.18729700
 C                  2.37720400    1.14749200   -2.44287100
 H                  0.53621700    4.17124900   -0.86269900
 H                  1.22620300    1.56946000   -4.21308200
 H                  2.93037100    0.34972700   -2.91898800
 C                  2.67960900    1.48483900   -1.09772000
 H                  0.01733700    3.47978400   -3.16499600
 O                  2.42973900    3.01254300    0.67077600
 C                  1.71694000    4.02792300    1.36720900
 H                  1.83246900    5.00137600    0.87525700
 H                  0.65461100    3.77451700    1.44358200
 H                  2.15817600    4.06110800    2.36284700
 C                  3.24814400   -0.41010000    0.42548100
 C                  3.83166000    0.82201400   -0.31084300
 C                  4.12198400   -1.58992400    0.00832200
 C                  2.82497000   -0.29439800    1.85234900
 H                  4.23549900    1.56818900    0.37701200
 C                  4.94964400    0.16953600   -1.16210500
 C                  4.41566100   -1.25349900   -1.46296800
 C                  5.52697800   -1.36902000    0.64016000
 H                  3.67403300   -2.56047500    0.21561800
 O                  2.23573600    0.66222200    2.34310700
 O                  3.08550900   -1.41613400    2.54894500
 C                  6.09996200   -0.17054300   -0.18305000
 H                  5.25656500    0.77614800   -2.01891600
 H                  3.52408200   -1.31015800   -2.09018200
 H                  5.18734500   -1.89762300   -1.89793600
 H                  5.47039500   -1.16495100    1.71130700
 H                  6.13655700   -2.26956400    0.51137300
 C                  2.50025800   -1.48982900    3.85624600
 H                  6.36945900    0.68523400    0.44471600
 H                  6.99598100   -0.46327600   -0.73981800
 H                  2.80786100   -2.45490200    4.25765200
 H                  2.85810900   -0.67302600    4.48813400
 H                  1.41102900   -1.43853700    3.78005000
 Pd                 1.38319600   -0.25301800   -0.41290600
 N                 -0.61755300    0.30480900   -1.08852300
 O                  0.88102200   -2.06543000    0.53305600
 C                 -1.39743800    1.08290000   -0.27641400
 C                 -1.09572200   -0.03708100   -2.26899300
 S                 -0.20240700   -2.96331400   -0.09407800
 C                 -0.95740100    1.44010300    1.02265600
 C                 -2.67722600    1.51442000   -0.73743700
 C                 -2.36855700    0.41085700   -2.70711700
 H                 -0.48659600   -0.69613500   -2.87418200
 C                 -1.71419200   -2.20589900    0.52830500
 O                 -0.12298000   -4.31441800    0.46571000
 O                 -0.26735500   -2.81732600   -1.56341300
 C                 -1.77194900    2.19110100    1.83359500
 H                  0.01394000    1.10108000    1.37274900
 C                 -3.49756200    2.29495300    0.11062400
 N                 -3.14300000    1.17829600   -1.97283000
 H                 -2.73725500    0.11346300   -3.68561000
 C                 -1.76903700   -1.69523600    1.82649600
 C                 -2.82937500   -2.08982400   -0.29408100
 C                 -3.05184400    2.62591200    1.37778200
 H                 -1.45638000    2.44701100    2.83885300
 H                 -4.47304000    2.59607800   -0.25148800
 N                 -2.84432700   -1.07019200    2.32176700
 H                 -0.90092500   -1.76916000    2.47488300
 C                 -3.94659700   -1.43118800    0.21242000
 H                 -2.80072200   -2.46753900   -1.30913300
 C                 -3.87857300    3.40574000    2.25024600
 C                 -3.90585200   -0.93932400    1.52190700
 C                 -5.18364900   -1.23857200   -0.61771700
 N                 -4.53822500    4.04368200    2.96408100
 H                 -4.75826100   -0.40368500    1.93192500
 F                 -6.15737900   -2.10776900   -0.27628100
 F                 -4.93580600   -1.40910600   -1.93423300
 F                 -5.69250100    0.00519600   -0.45317400

73
iso_Pro 5
 C                  2.10965000    2.54370100   -2.43824100
 C                  2.71226300    2.00890500   -1.29537500
 C                  3.05594400    0.61717300   -1.23354600
 C                  2.84038000   -0.15219700   -2.40800300
 C                  2.25545600    0.39439400   -3.55222000
 C                  1.88211900    1.73523200   -3.55365400
 H                  1.41839200    2.17048200   -4.43403900
 Pd                 1.19067600   -0.33303000   -0.37331000
 C                  2.75843600   -0.60726100    0.93016800
 C                  4.78363400   -1.10297900   -0.26674100
 C                  3.28416800   -2.02446900    1.16438900
 C                  3.80576900    0.06833400    0.00041600
 C                  3.88970500   -2.36701000   -0.20604600
 H                  4.48119700   -3.28813600   -0.18777000
 H                  3.13519500   -2.45800700   -0.98960700
 C                  5.60888700   -1.28849300    1.02941500
 H                  6.44375800   -1.97353000    0.85184400
 H                  6.03051700   -0.34288400    1.38512500
 C                  4.57465300   -1.90270000    2.02642700
 H                  4.88693000   -2.89587500    2.36510000
 H                  4.42138000   -1.28968700    2.91685800
 H                  3.18237300   -1.17765500   -2.43430600
 H                  1.83491800    3.59046600   -2.47128300
 H                  4.30879100    0.90809300    0.48417700
 H                  2.09942700   -0.22600900   -4.42827000
 H                  2.54209800   -2.71577700    1.56317400
 H                  5.38843900   -0.96815900   -1.16756200
 O                  3.03765700    2.73514700   -0.21164300
 C                  2.61316600    4.09177700   -0.12542600
 H                  1.52655200    4.16850900   -0.24061100
 H                  2.90126400    4.42279300    0.87170800
 H                  3.11003400    4.70995200   -0.88240500
 C                  2.21632100    0.14955300    2.09775300
 O                  1.93802100    1.34191300    2.11232200
 O                  1.97342300   -0.65764600    3.15446100
 C                  1.38814600   -0.03628700    4.31218800
 H                  1.42740600   -0.79364900    5.09457900
 H                  1.95584300    0.85117700    4.59926300
 H                  0.35015000    0.24586000    4.11710500
 N                 -0.53701000    0.30013300   -1.60048700
 C                 -1.23158600    1.40140200   -1.15438800
 C                 -1.11803300   -0.47154400   -2.49753600
 C                 -2.52773500    1.67028200   -1.67949600
 C                 -0.68781900    2.24671100   -0.15637100
 C                 -2.41581000   -0.17927100   -3.01238700
 H                 -0.60109800   -1.36851800   -2.81407400
 C                 -3.25514900    2.78218300   -1.19703600
 N                 -3.10278900    0.86856900   -2.62513600
 C                 -1.41504000    3.31647800    0.30911700
 H                  0.29156300    2.02838100    0.25757500
 H                 -2.86713100   -0.86419900   -3.72028900
 C                 -2.70907900    3.59268000   -0.21566800
 H                 -4.24198200    2.96656000   -1.60541500
 H                 -1.01358900    3.95505800    1.08843700
 N                 -0.29091300   -1.28417400    0.76137000
 C                 -0.86265700   -2.31810300    0.11866500
 C                 -1.04206000   -0.51550800    1.57084200
 C                 -2.23227000   -2.54823300    0.16144000
 H                 -0.22250400   -2.93557300   -0.50081900
 C                 -2.40307900   -0.74230300    1.72848700
 H                 -0.54281800    0.31528400    2.05145900
 C                 -3.02239100   -1.75012800    0.98231700
 S                 -2.91711600   -3.68878800   -1.08255900
 C                 -3.19580600    0.21614800    2.57225100
 H                 -4.09453100   -1.91670300    1.01023800
 O                 -2.08853600   -4.90124600   -0.93452100
 O                 -4.34457900   -3.78919200   -0.73027100
 O                 -2.62151600   -2.90123500   -2.32103900
 F                 -4.29157300   -0.35724800    3.09302200
 F                 -2.45046300    0.70487300    3.59287200
 F                 -3.60176500    1.28070500    1.83985200
 C                 -3.44086700    4.71748700    0.28588800
 N                 -4.01603600    5.63963000    0.69869200

81
Pre_TS6
 C                 -3.15493200   -0.50693800   -3.10187800
 C                 -3.55626800   -0.47437100   -1.76291500
 C                 -3.33065700    0.69302300   -0.95932900
 C                 -2.76553300    1.82198300   -1.60520400
 C                 -2.38679100    1.78850200   -2.94849800
 C                 -2.57444700    0.62233700   -3.68435700
 H                 -2.27810700    0.58299300   -4.72879300
 Pd                -1.30819600    0.26289100   -0.04055500
 C                 -2.72421800    0.36978400    1.45189000
 C                 -4.27429500    2.15199400    0.99671400
 C                 -2.64148400    1.53634900    2.44086600
 C                 -3.88147400    0.74497600    0.48258500
 C                 -2.94793900    2.74104200    1.53661800
 H                 -3.11603900    3.65798600    2.11231300
 H                 -2.15381400    2.92642600    0.81295300
 C                 -5.04696400    1.93529900    2.31990200
 H                 -5.51755500    2.87012100    2.64046500
 H                 -5.84062800    1.18792100    2.21563000
 C                 -3.92824500    1.49360500    3.31646600
 H                 -3.82993500    2.20168300    4.14584100
 H                 -4.10712400    0.50808100    3.75108100
 H                 -2.63901100    2.73730700   -1.04728000
 H                 -3.31721300   -1.39523000   -3.69976300
 H                 -4.71637800    0.04371100    0.54552600
 H                 -1.94764800    2.66853900   -3.40639700
 H                 -1.71233100    1.57549200    3.00939500
 H                 -4.81560800    2.74664300    0.25534900
 O                 -4.20287600   -1.48331800   -1.15138800
 C                 -4.30551400   -2.74345500   -1.80255100
 H                 -3.31582600   -3.11359800   -2.09408400
 H                 -4.74625200   -3.41580100   -1.06722900
 H                 -4.95075900   -2.68274300   -2.68711900
 C                 -2.65071600   -1.01781200    1.99521400
 O                 -2.88987200   -2.05111900    1.38257000
 O                 -2.19504700   -1.03424200    3.26991800
 C                 -2.07850700   -2.32479400    3.89257800
 H                 -1.88250200   -2.11819500    4.94455700
 H                 -3.00431000   -2.89179700    3.77371600
 H                 -1.25037000   -2.89214800    3.46249800
 O                  1.42752300    4.20129000   -1.39700600
 C                  0.26297700    4.01093100   -0.88518200
 O                 -0.05734400    3.03079700   -0.17559700
 C                 -0.78097500    5.05831600   -1.25063000
 H                 -1.60537000    5.05019200   -0.53380100
 H                 -0.33038200    6.05256500   -1.29364200
 H                 -1.18080200    4.83673600   -2.24824200
 N                  0.06738300   -0.14871400   -1.70934500
 C                  0.38638500   -1.45527900   -1.97226300
 C                  0.81434100    0.79268100   -2.25473600
 C                  1.53871000   -1.75319300   -2.75870700
 C                 -0.40332900   -2.51013000   -1.45041500
 C                  1.93202200    0.47069800   -3.07218700
 H                  0.56011200    1.81698800   -2.02036000
 C                  1.90706700   -3.10352000   -2.96541600
 N                  2.30331100   -0.76707900   -3.31097400
 C                 -0.02920100   -3.81478300   -1.66159300
 H                 -1.29142100   -2.26867600   -0.87444600
 H                  2.52707700    1.27213300   -3.50248700
 C                  1.14143400   -4.11793100   -2.41628300
 H                  2.79426500   -3.31207600   -3.55196700
 H                 -0.61500000   -4.62897400   -1.24938900
 N                  0.29003000   -0.33682400    1.18794900
 C                  1.32466900    0.51223900    1.32541600
 C                  0.45861400   -1.64117100    1.46114000
 C                  2.59032200    0.05374900    1.68468400
 H                  1.12124800    1.55492700    1.09950400
 C                  1.69001400   -2.15446100    1.84857400
 H                 -0.41052800   -2.27644100    1.35197400
 C                  2.78647100   -1.29714400    1.94884400
 S                  3.98947600    1.20606700    1.68967700
 C                  1.82917700   -3.64092100    2.02769300
 H                  3.77383800   -1.65134800    2.22491900
 O                  3.47242000    2.42804200    2.33124200
 O                  5.09253700    0.47460600    2.31869000
 O                  4.21459700    1.40634700    0.18457500
 F                  2.86691900   -3.95794400    2.81646500
 F                  0.70924100   -4.17929600    2.56898100
 F                  2.01638200   -4.25412200    0.83580400
 C                  1.51147500   -5.48862200   -2.60805900
 N                  1.79443400   -6.60599300   -2.75873100
 Ag                 2.88204500    2.87663700   -0.61450000

81
TS6
 C                 -4.56757300   -2.08361900   -2.43385100
 C                 -4.61879900   -1.82921100   -1.06016900
 C                 -3.50901500   -1.26557500   -0.40244200
 C                 -2.35337800   -0.93259300   -1.14482600
 C                 -2.30615800   -1.22858200   -2.52761700
 C                 -3.40558200   -1.78993300   -3.16126300
 H                 -3.38045000   -2.00114500   -4.22680100
 Pd                -0.68370700   -0.70603000    0.09278400
 C                 -2.03473000   -1.00421000    1.63463800
 C                 -4.17802300    0.14264400    1.69169600
 C                 -2.10721800    0.18010900    2.61383100
 C                 -3.48686300   -1.11628300    1.08580500
 C                 -3.01524400    1.14994200    1.82963100
 H                 -3.29466300    2.03808100    2.40742800
 H                 -2.57862100    1.46708800    0.88179800
 C                 -4.46315100   -0.17400700    3.17501500
 H                 -5.07153500    0.61673800    3.62695200
 H                 -5.00398100   -1.11788000    3.29640700
 C                 -3.03231900   -0.20890100    3.80168800
 H                 -2.93215600    0.52426700    4.60886000
 H                 -2.77252600   -1.18561700    4.21927400
 H                 -1.96332500    0.39358900   -1.09073300
 H                 -5.41947000   -2.51420700   -2.94707400
 H                 -3.96579100   -2.01139100    1.49755700
 H                 -1.41864800   -0.96736500   -3.09673300
 H                 -1.13686600    0.55976700    2.93212000
 H                 -5.05413600    0.46972300    1.12623100
 O                 -5.69749400   -2.09968200   -0.26969500
 C                 -6.81773200   -2.74299000   -0.85616200
 H                 -6.54066000   -3.71361300   -1.28697800
 H                 -7.53249800   -2.89564200   -0.04636300
 H                 -7.27760100   -2.11906700   -1.63367100
 C                 -1.47541500   -2.30225400    2.11649500
 O                 -1.78704200   -3.40892700    1.70665900
 O                 -0.51612000   -2.13405900    3.07123600
 C                  0.10276800   -3.34015800    3.53627000
 H                  0.80866300   -3.02891700    4.30682800
 H                 -0.64217200   -4.02451100    3.94965700
 H                  0.62641900   -3.84677500    2.71925200
 O                 -2.19025400    3.77366400   -1.62508700
 C                 -2.49621300    2.55426500   -1.60738100
 O                 -1.62060100    1.65459500   -1.32096600
 C                 -3.91327200    2.12574100   -1.89989000
 H                 -4.37167600    1.76429100   -0.97255100
 H                 -4.49391000    2.96282400   -2.28813100
 H                 -3.91722400    1.29129000   -2.60752800
 N                  0.87782500   -0.55531600   -1.47984800
 C                  1.68414200   -1.64723400   -1.66942000
 C                  1.33071400    0.62093900   -1.87273500
 C                  2.98466900   -1.47339400   -2.22957700
 C                  1.24541000   -2.93503700   -1.27393600
 C                  2.62848700    0.77137300   -2.43145600
 H                  0.68002300    1.47353900   -1.72220000
 C                  3.83082800   -2.59709200   -2.37243500
 N                  3.44633800   -0.24427000   -2.59993700
 C                  2.08330400   -4.01424800   -1.42110700
 H                  0.24720900   -3.04304000   -0.85809200
 H                  2.97866200    1.76478100   -2.69818900
 C                  3.38881300   -3.84610300   -1.97062300
 H                  4.82138200   -2.44828100   -2.78582500
 H                  1.76093600   -5.00579600   -1.12290000
 N                  0.96428200   -0.05299400    1.32089600
 C                  1.04831900    1.28766700    1.26241200
 C                  2.09060400   -0.76886300    1.45579500
 C                  2.26971400    1.95147900    1.22540100
 H                  0.11491200    1.83412200    1.19547800
 C                  3.34657700   -0.16766700    1.47823400
 H                  1.97560200   -1.84409100    1.51200600
 C                  3.44639800    1.21808900    1.33186500
 S                  2.27905700    3.72090300    0.85503800
 C                  4.57816100   -1.03091100    1.52442600
 H                  4.40538800    1.72449600    1.30308800
 O                  1.10297400    4.26805700    1.56654700
 O                  3.61929800    4.19879100    1.19869800
 O                  2.01913800    3.70572500   -0.65901500
 F                  5.60454700   -0.40269300    2.12146400
 F                  4.34647500   -2.18525700    2.18369300
 F                  4.97732200   -1.36075100    0.27330200
 C                  4.24367500   -4.98863700   -2.10266800
 N                  4.92679800   -5.92368300   -2.20472900
 Ag                -0.10846900    4.00093700   -1.01935200

81
Pro 6
 C                 -4.12715800   -2.43937900   -2.57631100
 C                 -4.21719800   -2.35367600   -1.18080000
 C                 -3.11661000   -1.91952700   -0.41910200
 C                 -1.90414300   -1.59279000   -1.06094500
 C                 -1.82163100   -1.68396400   -2.46539200
 C                 -2.92807600   -2.10174000   -3.20915200
 H                 -2.85865600   -2.17943600   -4.29139400
 Pd                -0.44190400   -0.92804800    0.12792700
 C                 -1.75080300   -1.46419900    1.64079600
 C                 -4.06219700   -0.71508300    1.67263600
 C                 -2.03736100   -0.28802000    2.59600800
 C                 -3.15831400   -1.83607900    1.07476200
 C                 -3.10000500    0.48625100    1.79044600
 H                 -3.53650200    1.32806100    2.34109900
 H                 -2.71407500    0.84481900    0.83276900
 C                 -4.28719500   -1.05420000    3.16170200
 H                 -5.04061000   -0.39024700    3.59983100
 H                 -4.63508500   -2.08333300    3.29547500
 C                 -2.88133100   -0.80256000    3.79355200
 H                 -2.92841600   -0.04076100    4.57951400
 H                 -2.44760500   -1.70143500    4.24098700
 H                 -1.94422400    0.40359900   -1.54168400
 H                 -4.97135400   -2.77004900   -3.16972400
 H                 -3.48662400   -2.80542700    1.46757700
 H                 -0.89098100   -1.44718200   -2.97385600
 H                 -1.14882100    0.26515600    2.89968700
 H                 -4.98593500   -0.55962300    1.11055100
 O                 -5.34296400   -2.66274700   -0.46875400
 C                 -6.46455100   -3.17036800   -1.17153100
 H                 -6.21703800   -4.09586700   -1.70679900
 H                 -7.22237400   -3.38015600   -0.41510300
 H                 -6.85915800   -2.43575500   -1.88645900
 C                 -0.99759900   -2.62843400    2.18296900
 O                 -1.17464600   -3.80105600    1.89821200
 O                 -0.00774600   -2.24693600    3.05174300
 C                  0.79556400   -3.31588100    3.56238800
 H                  1.48467200   -2.85399100    4.27088800
 H                  0.17688600   -4.06565700    4.06184300
 H                  1.34989400   -3.80520500    2.75451000
 O                 -3.10304700    3.22480000   -1.40837000
 C                 -3.05393200    2.00816900   -1.62097900
 O                 -1.88124100    1.39851400   -1.52886500
 C                 -4.26026500    1.18248200   -1.94586700
 H                 -4.50740200    0.57247500   -1.06903400
 H                 -5.10104800    1.83166800   -2.18917400
 H                 -4.04911500    0.48642600   -2.76282600
 N                  1.08567800   -0.51095200   -1.43528100
 C                  2.06757400   -1.45303500   -1.61287100
 C                  1.31643900    0.70669300   -1.89200700
 C                  3.29920300   -1.08159900   -2.22997500
 C                  1.87364100   -2.78027600   -1.15691400
 C                  2.54929200    1.05426700   -2.50823500
 H                  0.55077900    1.45812600   -1.74915000
 C                  4.32323900   -2.04663200   -2.36578800
 N                  3.52663900    0.19002900   -2.66951400
 C                  2.88189900   -3.70339300   -1.29760800
 H                  0.92129500   -3.04033400   -0.70263000
 H                  2.70586000    2.08061100   -2.82693600
 C                  4.11990600   -3.33515900   -1.90189300
 H                  5.25767800   -1.74643400   -2.82520800
 H                  2.74580100   -4.72293000   -0.95398900
 N                  1.03477900    0.18750900    1.34563700
 C                  0.85594900    1.49991400    1.12531700
 C                  2.27975800   -0.27274200    1.52037600
 C                  1.91961100    2.38182000    0.96790200
 H                 -0.17052900    1.83087100    1.02103000
 C                  3.39598600    0.55860200    1.42737600
 H                  2.37633600   -1.33661300    1.70397400
 C                  3.22052000    1.90740500    1.11743500
 S                  1.60980600    4.02508900    0.28922400
 C                  4.76588200   -0.05393700    1.53689200
 H                  4.06332900    2.57774000    0.98990600
 O                  0.31425000    4.46245900    0.96793900
 O                  2.77920000    4.84087600    0.61367800
 O                  1.33516300    3.74874200   -1.15384200
 F                  5.71682500    0.87259300    1.73992100
 F                  4.82218700   -0.94742600    2.54575400
 F                  5.08029400   -0.72226600    0.40105200
 C                  5.15685400   -4.31632100   -2.02748900
 N                  5.99038300   -5.12092700   -2.12416500
 Ag                -1.29046400    4.04355500   -0.45862400

74
Pre_TS7
 C                  4.35593100   -3.95470700   -0.17195100
 C                  4.80835500   -2.65059900   -0.40098400
 C                  3.90258400   -1.57506400   -0.41590300
 C                  2.53826800   -1.81157400   -0.19957500
 C                  2.08245200   -3.12373700    0.01534500
 C                  2.99115700   -4.18178300    0.02878300
 H                  2.64095300   -5.19884500    0.18955100
 Pd                 1.28865400   -0.28238900   -0.31840000
 C                  3.05102100    0.75716800   -0.74564300
 C                  5.13986700    0.48713000    0.46692400
 C                  3.29338600    1.79236800    0.37384000
 C                  4.31579700   -0.16358500   -0.68250000
 C                  4.03223100    0.94917000    1.43066300
 H                  4.39978500    1.55164200    2.26799500
 H                  3.43325700    0.12085600    1.81714200
 C                  5.69680400    1.83405400   -0.04196400
 H                  6.44661400    2.23250100    0.65012600
 H                  6.17467700    1.73071900   -1.02185700
 C                  4.43147600    2.74640000   -0.08619200
 H                  4.51621600    3.57873400    0.62161300
 H                  4.24214200    3.17690600   -1.07243400
 H                  5.04525100   -4.79063400   -0.15956200
 H                  4.87240200   -0.10957700   -1.62448600
 H                  1.02118800   -3.33247000    0.13996900
 H                  2.40606800    2.31865000    0.72523200
 H                  5.89596100   -0.18679500    0.87224500
 O                  6.11843200   -2.32269600   -0.63065400
 C                  7.07049200   -3.36935700   -0.67294400
 H                  6.83889100   -4.09243600   -1.46613400
 H                  8.03045100   -2.89497100   -0.88495900
 H                  7.13160900   -3.89893200    0.28746900
 C                  2.73945300    1.26715600   -2.11261900
 O                  3.07890600    0.76291300   -3.16623000
 O                  1.99500800    2.41746000   -2.07302100
 C                  1.53773400    2.89042600   -3.34399600
 H                  0.98437200    3.80764400   -3.13529100
 H                  2.37983200    3.09374600   -4.00994000
 H                  0.88487100    2.14961300   -3.81595700
 C                 -0.07175100   -1.38787000    2.11853600
 C                 -1.42875700   -1.50572700    1.83502000
 C                  0.40526100   -0.12945000    2.50384500
 H                  0.61168700   -2.22398500    2.04031200
 C                 -2.32756200   -0.44528500    1.92510300
 C                 -0.46848100    0.95936200    2.60751200
 H                  1.45378600    0.00870500    2.73619600
 C                 -1.82780600    0.79744300    2.31640500
 H                 -3.37255700   -0.54810800    1.66061100
 H                 -2.49866800    1.64621500    2.37609800
 I                 -2.16583800   -3.45563900    1.20706800
 Ag                -3.51674900   -2.30037900   -0.91460100
 N                 -0.33605200    1.17271100   -0.64986500
 C                 -1.47249300    0.61047100   -1.08224500
 C                 -0.34406700    2.48035300   -0.34485600
 C                 -2.66828300    1.31636400   -1.19513200
 H                 -1.41797500   -0.43699600   -1.35854400
 C                 -1.48989700    3.25873300   -0.46621500
 H                  0.59454600    2.90281700   -0.01819000
 C                 -2.68335300    2.67141400   -0.89196200
 S                 -4.20006400    0.44762200   -1.58387100
 C                 -1.46494200    4.72357100   -0.13010500
 H                 -3.59872400    3.24496000   -0.99563000
 O                 -5.08379500    1.41788000   -2.22620200
 O                 -3.74564900   -0.71157000   -2.46527100
 O                 -4.64014600   -0.10892200   -0.26030500
 F                 -2.31115600    5.00427500    0.88645800
 F                 -0.23339900    5.13663400    0.23821400
 F                 -1.85042100    5.47111000   -1.18244000
 C                  0.11655400    2.27818900    2.97982800
 O                  1.28962300    2.44992000    3.24720200
 O                 -0.79958400    3.26578400    2.96589500
 C                 -0.31103600    4.56495100    3.34971200
 H                 -1.15560100    5.23817200    3.21797200
 H                  0.02139100    4.54646500    4.39025200
 H                  0.51960000    4.86085700    2.70744600

74
TS7
 C                 -4.79266600   -3.47865700   -0.15155900
 C                 -4.70164400   -2.43096100    0.76685900
 C                 -3.53401000   -1.64604100    0.84618600
 C                 -2.44051400   -1.92799900    0.01433000
 C                 -2.53589600   -2.98741500   -0.90499500
 C                 -3.70292100   -3.74570300   -0.98289700
 H                 -3.76356700   -4.56773900   -1.69173200
 Pd                -0.76097500   -0.85734600    0.32498700
 C                 -2.00043000    0.13487100    1.73040500
 C                 -4.34469600    0.69907700    1.41140500
 C                 -2.26997500    1.58684500    1.27879600
 C                 -3.42887800   -0.50045400    1.79602700
 C                 -3.48714400    1.40625300    0.35032400
 H                 -3.90345700    2.36189100    0.01211900
 H                 -3.27974600    0.77971900   -0.51672400
 C                 -4.33322100    1.71775100    2.57030200
 H                 -5.12564200    2.46290000    2.44326000
 H                 -4.49265600    1.23136100    3.53853400
 C                 -2.92113900    2.36963700    2.45433100
 H                 -2.99547100    3.42804800    2.17964700
 H                 -2.33758400    2.31210000    3.37372200
 H                 -5.68604900   -4.08734900   -0.22209500
 H                 -3.65036000   -0.83764400    2.81414500
 H                 -1.70638100   -3.25685400   -1.54746700
 H                 -1.41700800    2.10329900    0.83699300
 H                 -5.34088300    0.37920700    1.10479700
 O                 -5.69850200   -2.08730600    1.63911800
 C                 -6.88665900   -2.85927500    1.63293400
 H                 -6.68301700   -3.91101100    1.87210800
 H                 -7.52765000   -2.42969300    2.40465800
 H                 -7.39792000   -2.80351300    0.66269100
 C                 -1.20701800   -0.10148800    2.98088200
 O                 -1.25799500   -1.10419500    3.66838700
 O                 -0.38178400    0.93953700    3.28816800
 C                  0.51186200    0.72219600    4.38951300
 H                  1.11497700    1.62810100    4.45251100
 H                 -0.04737200    0.56146600    5.31398200
 H                  1.14388400   -0.15058400    4.20094600
 C                 -1.76194800    0.07952000   -2.55964400
 C                 -0.51643800    0.10437600   -1.93065900
 C                 -2.29630400    1.29446500   -2.97649900
 H                 -2.32602200   -0.84006000   -2.65150500
 C                  0.26064300    1.25865200   -1.83401000
 C                 -1.58639500    2.49170500   -2.80727900
 H                 -3.28473100    1.33178300   -3.42186300
 C                 -0.30394900    2.46505600   -2.24506900
 H                  1.26211900    1.23208100   -1.42613400
 H                  0.26021400    3.38451100   -2.13796500
 I                  0.70379500   -1.92309200   -2.09066100
 Ag                 3.33876500   -1.37041400   -1.61079900
 N                  1.16597800    0.09275000    1.00532400
 C                  2.24300300   -0.70234100    1.11925000
 C                  1.32685300    1.40884400    1.20934300
 C                  3.52529500   -0.19621500    1.33113000
 H                  2.08783500   -1.77061700    1.01276200
 C                  2.55689800    1.97009200    1.54192700
 H                  0.44952500    2.02701200    1.10062900
 C                  3.69228800    1.16143500    1.57790600
 S                  4.95037600   -1.25514300    0.96437600
 C                  2.62308900    3.43579100    1.87091900
 H                  4.68130100    1.56555900    1.76546400
 O                  6.07239500   -0.75765700    1.75941900
 O                  4.46492200   -2.63252400    1.15202100
 O                  5.12956600   -0.91291700   -0.53442100
 F                  3.85367600    3.93817300    1.66770200
 F                  1.75216500    4.14592700    1.11991600
 F                  2.30207700    3.65533300    3.16597900
 C                 -2.23732300    3.75412000   -3.24659600
 O                 -3.34310000    3.81403600   -3.74712300
 O                 -1.46076700    4.83477200   -3.01966800
 C                 -2.03362500    6.09144000   -3.41449600
 H                 -2.96491200    6.27238300   -2.87188300
 H                 -1.28695500    6.84407200   -3.16202100
 H                 -2.24054800    6.09554000   -4.48763100

74
Pro 7
 C                 -4.80241000   -2.61405400   -1.75750300
 C                 -4.33117700   -2.77952000   -0.45328700
 C                 -3.14074000   -2.14826600   -0.03932300
 C                 -2.42082500   -1.39173300   -0.96958400
 C                 -2.88015600   -1.21633900   -2.27565600
 C                 -4.07118000   -1.83234400   -2.65592200
 H                 -4.44137800   -1.70100400   -3.66882400
 Pd                -0.72308100   -0.59073200   -0.26269500
 C                 -1.22814800   -1.64492500    1.53669400
 C                 -3.43260300   -1.73253100    2.53452500
 C                 -1.35230200   -0.89039000    2.85491500
 C                 -2.61331500   -2.33780800    1.35017700
 C                 -2.79079100   -0.34833900    2.74603000
 H                 -3.12311000    0.12754700    3.67479300
 H                 -2.93052900    0.34857000    1.92475100
 C                 -2.97495200   -2.46348800    3.81388200
 H                 -3.62049800   -2.20467500    4.65919200
 H                 -3.00290700   -3.55189900    3.69970100
 C                 -1.52745200   -1.91714700    4.02211100
 H                 -1.43868700   -1.37264500    4.96786100
 H                 -0.76727600   -2.69689200    4.01974300
 H                 -5.72269200   -3.08469000   -2.08129700
 H                 -2.50834600   -3.41798100    1.52761600
 H                 -2.33546800   -0.60436700   -2.98322300
 H                 -0.55582800   -0.16843100    3.03472900
 H                 -4.50719100   -1.75729300    2.35389100
 O                 -4.94945100   -3.53662400    0.50277400
 C                 -6.14312200   -4.21776500    0.14719600
 H                 -5.96942200   -4.92600000   -0.67260800
 H                 -6.45351500   -4.76302300    1.03977900
 H                 -6.93330800   -3.51405600   -0.14374700
 C                 -0.06487400   -2.53699900    1.23220600
 O                  0.25081800   -2.66975700    0.03599800
 O                  0.60673400   -3.09441100    2.21695500
 C                  1.76023200   -3.91771700    1.85764800
 H                  2.06329300   -4.38192100    2.79408100
 H                  1.45967900   -4.66741900    1.12454200
 H                  2.56279300   -3.29714800    1.45388000
 C                 -3.07144200    1.37828300   -0.15540000
 C                 -1.68898000    1.18626000   -0.27315200
 C                 -3.60691300    2.66343600   -0.21119800
 H                 -3.74064300    0.53768400   -0.03210100
 C                 -0.86343800    2.29614900   -0.50221900
 C                 -2.77935400    3.77437200   -0.40291300
 H                 -4.67601300    2.82020100   -0.11260600
 C                 -1.40279700    3.58153200   -0.55817800
 H                  0.19860500    2.17149100   -0.67152900
 H                 -0.75373700    4.43174600   -0.73413200
 I                  0.59819600   -0.12089300   -2.87096400
 Ag                 3.21031500   -0.36856700   -2.24493000
 N                  1.14120500    0.15279000    0.81839300
 C                  2.26636100   -0.52406000    0.55644600
 C                  1.21942300    1.24923500    1.59009600
 C                  3.51964200   -0.09676600    0.98233800
 H                  2.16321900   -1.43999300   -0.01220100
 C                  2.43193000    1.70784900    2.09957400
 H                  0.29298200    1.77725800    1.77845500
 C                  3.61631100    1.03777800    1.77573900
 S                  4.95355100   -0.99698700    0.33737400
 C                  2.44172000    2.90124100    3.01774200
 H                  4.58568400    1.38251300    2.11964600
 O                  6.09574700   -0.59398200    1.16077800
 O                  4.51399600   -2.40698600    0.36608700
 O                  5.04337700   -0.44350500   -1.08751400
 F                  3.60669800    3.56945000    2.94503500
 F                  1.44530600    3.76040100    2.71536400
 F                  2.26785800    2.52365600    4.30249800
 C                 -3.41093800    5.12005200   -0.44875300
 O                 -4.60256400    5.32512100   -0.32176700
 O                 -2.50716400    6.10510600   -0.64713300
 C                 -3.05384700    7.43015000   -0.70482700
 H                 -3.56043400    7.67635300    0.23208800
 H                 -2.20209800    8.09069600   -0.86760900
 H                 -3.76977000    7.51315800   -1.52673500

89
Pre_TS8
 C                 -3.04955000   -4.54699600    1.04292600
 C                 -2.76233100   -3.57877900    2.00893500
 C                 -2.00992700   -2.43527700    1.67102200
 C                 -1.52823400   -2.30973100    0.36687900
 C                 -1.79209600   -3.27593600   -0.60503700
 C                 -2.55765300   -4.38755900   -0.25443900
 H                 -2.77612300   -5.14534600   -1.00176500
 Pd                -0.40726000   -0.68386100    0.02137500
 C                 -0.69873800   -0.31265000    2.12142500
 C                 -2.79160600   -0.56859100    3.33825600
 C                 -1.29960300    0.98986100    2.64237300
 C                 -1.64424500   -1.41627000    2.70343300
 C                 -2.80656500    0.71038700    2.48148200
 H                 -3.42137500    1.50139500    2.92365000
 H                 -3.11631500    0.56005500    1.45070100
 C                 -2.25022600   -0.01998500    4.67326600
 H                 -3.04857400    0.46385100    5.24505000
 H                 -1.82599200   -0.80875000    5.30286400
 C                 -1.18323900    1.01658000    4.20355800
 H                 -1.43125000    2.02818100    4.53993600
 H                 -0.17774800    0.79305900    4.55639100
 H                 -3.63790700   -5.42219900    1.28970900
 H                 -1.12424900   -1.94279700    3.51670200
 H                 -1.41997000   -3.17449400   -1.61566600
 H                 -0.90571400    1.89473600    2.18774900
 H                 -3.72677100   -1.12304000    3.41633500
 O                 -3.15643200   -3.64925300    3.31337900
 C                 -3.89174000   -4.79014800    3.73261600
 H                 -3.31619200   -5.71193900    3.58281600
 H                 -4.08143100   -4.64775200    4.79730600
 H                 -4.84711400   -4.86724700    3.19856100
 C                  0.74993500   -0.65506200    2.28431300
 O                  1.20275900   -1.50040200    1.48447900
 O                  1.46990800   -0.03825800    3.18290100
 C                  2.90443700   -0.34801200    3.27956900
 H                  3.38793500    0.58380500    3.56286500
 H                  3.01765400   -1.11297900    4.04986200
 H                  3.29532000   -0.68365700    2.32084900
 C                 -3.33490900   -0.23333400   -0.74381800
 C                 -2.00385700    0.18876500   -0.86305800
 C                 -4.34026900    0.40397200   -1.46942700
 H                 -3.60020100   -1.05327600   -0.09067400
 C                 -1.70089500    1.23776700   -1.74392400
 C                 -4.03962900    1.46599600   -2.32838400
 H                 -5.37319100    0.08473600   -1.37746400
 C                 -2.70995900    1.87671600   -2.46558900
 H                 -0.67490500    1.54473500   -1.90262200
 H                 -2.46164200    2.68821900   -3.14031400
 C                 -5.15935700    2.10796700   -3.07044600
 O                 -6.32286900    1.76843400   -2.98200200
 O                 -4.73711900    3.11813700   -3.86034500
 C                 -5.77004800    3.78680300   -4.60059800
 H                 -5.26261200    4.56305500   -5.17316100
 H                 -6.27858000    3.08450000   -5.26610000
 H                 -6.50394100    4.22547000   -3.91976300
 N                  0.37982600   -1.42061900   -2.08383900
 C                  1.67669200   -1.81441900   -2.31311200
 C                 -0.40113800   -1.26828900   -3.14014900
 C                  2.56235800   -2.10209300   -1.24872800
 C                  2.15215300   -1.91710100   -3.66328300
 C                  0.07454700   -1.44422500   -4.46253800
 H                 -1.42893100   -0.97735400   -2.96426200
 C                  3.88789500   -2.36990500   -1.49915500
 H                  2.19829400   -2.09222000   -0.23119300
 C                  3.51155000   -2.22257100   -3.90259200
 N                  1.32878400   -1.73128100   -4.73076700
 H                 -0.60697000   -1.31361100   -5.29978400
 C                  4.37082200   -2.42796300   -2.83751300
 H                  4.57687600   -2.50459700   -0.67481100
 H                  3.84970400   -2.28685900   -4.93011900
 C                  5.74854800   -2.73648700   -3.08406900
 N                  6.85872200   -3.00892400   -3.29375300
 N                  0.93612900    1.15809100   -0.06900300
 C                  2.25675500    0.91037700    0.02516900
 C                  0.50484800    2.38642800    0.25394500
 C                  3.17536100    1.82824100    0.50929900
 H                  2.60640600   -0.07319600   -0.23960000
 C                  1.36631500    3.37520800    0.72601100
 H                 -0.55697900    2.57419100    0.15123100
 C                  2.72199200    3.09172500    0.88436000
 S                  4.89689300    1.27961900    0.75687600
 C                  0.75999700    4.68240800    1.15386700
 H                  3.40824900    3.81735200    1.30717100
 O                  4.77279600   -0.20070500    0.60058200
 O                  5.65449600    1.96547000   -0.30307600
 O                  5.14943600    1.73026900    2.14625200
 F                 -0.05391600    5.18171500    0.19732000
 F                 -0.00534900    4.51305500    2.26235600
 F                  1.68921300    5.60749200    1.43781000

89
TS8
 C                  3.18032600    4.28632100   -1.10573500
 C                  2.84194800    3.91213200    0.19956700
 C                  2.12099600    2.72734100    0.43452500
 C                  1.74358700    1.94432200   -0.66645700
 C                  2.06826800    2.31242600   -1.97723600
 C                  2.77711600    3.49208800   -2.18476200
 H                  3.03995100    3.79529700   -3.19404300
 Pd                 0.49544600    0.42376000   -0.15154800
 C                  0.38292900    1.44281400    1.70193700
 C                  2.40419300    1.81986200    2.96719800
 C                  0.49478700    0.59157800    2.96333800
 C                  1.56017300    2.42453900    1.79265600
 C                  2.00413700    0.32233400    3.01377200
 H                  2.31686400   -0.15065900    3.95064200
 H                  2.34796800   -0.29418400    2.18782400
 C                  1.69803700    2.30638400    4.25297200
 H                  2.26394200    2.00660000    5.14077800
 H                  1.58926400    3.39463400    4.27984200
 C                  0.32655400    1.55936800    4.18274600
 H                  0.14026200    0.96597500    5.08268500
 H                 -0.52444200    2.23449600    4.06438500
 H                  3.74615600    5.19090000   -1.29264500
 H                  1.16803300    3.38742800    2.14409900
 H                  1.79026500    1.67819000   -2.81218400
 H                 -0.17474300   -0.26469100    2.99690500
 H                  3.46906200    2.05569900    2.91663700
 O                  3.14823600    4.63385100    1.31379400
 C                  3.79244300    5.88985900    1.14781500
 H                  3.19037100    6.56611600    0.52862000
 H                  3.89476800    6.30687200    2.15040500
 H                  4.78670200    5.77189500    0.69921900
 C                 -0.95662300    2.11232600    1.42109200
 O                 -1.08179500    3.13225700    0.76586600
 O                 -1.96873500    1.44794400    1.98688300
 C                 -3.31199300    1.96292100    1.77142500
 H                 -3.98031700    1.19186400    2.15375500
 H                 -3.42053600    2.91197500    2.30117800
 H                 -3.48497000    2.11016900    0.70434000
 C                  3.62434700   -0.07667600    0.24066200
 C                  2.46181700   -0.16620700   -0.52688000
 C                  4.70422600   -0.90464100   -0.05516300
 H                  3.71628200    0.64567000    1.03612700
 C                  2.43641400   -0.97608800   -1.66676100
 C                  4.65486500   -1.78990100   -1.13743200
 H                  5.60925300   -0.85987900    0.54140000
 C                  3.52001700   -1.80688700   -1.95395900
 H                  1.59720200   -0.94424100   -2.34674300
 H                  3.48852700   -2.45320500   -2.82372200
 C                  5.84317900   -2.64788600   -1.39588300
 O                  6.85561900   -2.63312000   -0.72419600
 O                  5.67031300   -3.45209100   -2.46617800
 C                  6.78169900   -4.30990200   -2.77000500
 H                  6.47654200   -4.88348500   -3.64505300
 H                  7.67316700   -3.71622000   -2.98765300
 H                  6.99296600   -4.97261600   -1.92704800
 N                 -0.69521100   -0.25526000   -2.26420300
 C                 -1.77202600    0.57292700   -2.45019200
 C                 -0.85796000   -1.52809300   -2.58052100
 C                 -1.68745000    1.94448200   -2.10570800
 C                 -3.01456100    0.03650900   -2.91886100
 C                 -2.07540000   -2.02987300   -3.10546500
 H                 -0.02569600   -2.20207000   -2.39693100
 C                 -2.80611500    2.73759400   -2.18389200
 H                 -0.74495000    2.35282600   -1.76105800
 C                 -4.15447300    0.86975700   -2.98973300
 N                 -3.13716400   -1.27203800   -3.26544900
 H                 -2.15883700   -3.08067000   -3.37268800
 C                 -4.05096300    2.19897800   -2.62434300
 H                 -2.75379400    3.78037600   -1.89250100
 H                 -5.09517400    0.42784700   -3.29145200
 C                 -5.19606100    3.05846400   -2.67823800
 N                 -6.10442000    3.78189800   -2.73020900
 N                 -0.84388500   -1.11192500    0.54754400
 C                 -2.16385600   -0.91476200    0.40942700
 C                 -0.40736600   -2.28176800    1.04256000
 C                 -3.11179000   -1.85773000    0.77199000
 H                 -2.49533800    0.01783600   -0.02092600
 C                 -1.29740100   -3.29153900    1.40161200
 H                  0.66507800   -2.39987100    1.14600300
 C                 -2.67300700   -3.08126200    1.27002900
 S                 -4.86392800   -1.37573500    0.64677100
 C                 -0.74776300   -4.61439700    1.86094400
 H                 -3.39566100   -3.84493700    1.53814700
 O                 -4.82811300   -0.37029100   -0.45038900
 O                 -5.55463200   -2.64313100    0.35151300
 O                 -5.10710300   -0.79431500    1.99048000
 F                 -0.47194100   -5.41671200    0.80754700
 F                  0.40758200   -4.45458400    2.54636800
 F                 -1.61396400   -5.26881100    2.65212200

89
Pro 8
 C                 -0.39824200   -3.93518000   -1.79828400
 C                 -0.70313200   -3.66579000   -0.46051700
 C                 -1.64504200   -2.64176600   -0.08366100
 C                 -2.36749600   -2.01796800   -1.15475000
 C                 -2.06236700   -2.33620100   -2.49053600
 C                 -1.07664700   -3.26134400   -2.80758300
 H                 -0.84915200   -3.47920800   -3.84685000
 Pd                -0.23713900   -0.68298600   -0.03887200
 C                 -0.77947900   -1.26582500    1.87787800
 C                 -3.10090100   -1.88943800    2.07132200
 C                 -1.61237200   -0.32238900    2.74889900
 C                 -1.77525400   -2.39932800    1.45137100
 C                 -2.97564800   -0.35101400    2.04503700
 H                 -3.76394900    0.13691400    2.62798800
 H                 -2.95276200    0.08928300    1.05242200
 C                 -2.98829800   -2.15048200    3.59472500
 H                 -3.96016900   -1.99422400    4.07346700
 H                 -2.67507900   -3.17587000    3.81635900
 C                 -1.94874200   -1.08594400    4.06435900
 H                 -2.38781100   -0.38909900    4.78585300
 H                 -1.06521400   -1.52234700    4.53278700
 H                  0.33773500   -4.68947900   -2.04638300
 H                 -1.49461300   -3.34360300    1.91759700
 H                 -2.62778700   -1.84762200   -3.27679600
 H                 -1.15462500    0.65377900    2.90860900
 H                 -3.99608100   -2.31782900    1.62341700
 O                 -0.17701700   -4.37282800    0.55254000
 C                  1.02357400   -5.11235600    0.34663900
 H                  1.78247900   -4.48570100   -0.13137900
 H                  1.36489500   -5.39609600    1.34094000
 H                  0.83607500   -6.00880700   -0.25586900
 C                  0.59490400   -1.62985500    2.38640400
 O                  1.31250000   -2.50911300    1.92864200
 O                  1.00151100   -0.80271200    3.36318900
 C                  2.33993100   -1.01656600    3.88215800
 H                  2.40326700   -0.36961700    4.75635900
 H                  2.46353400   -2.06415700    4.16378600
 H                  3.09787200   -0.73431100    3.14655300
 C                 -4.78739200   -1.54334900   -0.66997900
 C                 -3.51320300   -1.06870600   -1.00487600
 C                 -5.86906200   -0.67147000   -0.59694300
 H                 -4.92728300   -2.60071700   -0.46886300
 C                 -3.36071100    0.28919200   -1.32249300
 C                 -5.70002100    0.68886600   -0.87880300
 H                 -6.85758700   -1.02613600   -0.32636200
 C                 -4.43826400    1.16618300   -1.25362800
 H                 -2.37510500    0.66346800   -1.58169800
 H                 -4.30822600    2.21769300   -1.48154500
 C                 -6.89162000    1.57681900   -0.77283200
 O                 -8.00055400    1.19686500   -0.45332000
 O                 -6.60113200    2.86041000   -1.07139700
 C                 -7.70729100    3.77273200   -0.98486400
 H                 -7.30173900    4.74860500   -1.25125400
 H                 -8.49856100    3.47919500   -1.67929700
 H                 -8.11195900    3.78555200    0.03027400
 N                  0.76860600   -0.38836700   -2.11266400
 C                  2.12357100   -0.58963300   -2.13690500
 C                  0.23465100    0.32058900   -3.09198200
 C                  2.76042100   -1.38120600   -1.14988000
 C                  2.91402300    0.05283000   -3.14386100
 C                  1.02612500    0.88234600   -4.12281700
 H                 -0.83988000    0.46923400   -3.07176700
 C                  4.13151500   -1.44406000   -1.09905400
 H                  2.15616500   -1.89513500   -0.40826500
 C                  4.32356300   -0.04869200   -3.09008500
 N                  2.33812400    0.77769400   -4.14174100
 H                  0.55300100    1.44844500   -4.92199200
 C                  4.92199300   -0.76100100   -2.06870400
 H                  4.62778300   -1.97265200   -0.29498800
 H                  4.90775300    0.46441400   -3.84433800
 C                  6.34951700   -0.85499000   -2.00102600
 N                  7.50446300   -0.97916700   -1.98056300
 N                  0.82295800    0.99690000    0.61351900
 C                  2.11987700    0.80528600    0.91005900
 C                  0.35163700    2.25173300    0.51583200
 C                  3.02047600    1.84834800    1.04971600
 H                  2.46822700   -0.20865600    1.02445100
 C                  1.18897700    3.35095800    0.69532400
 H                 -0.70377600    2.36609000    0.30076700
 C                  2.54880300    3.15415800    0.94806700
 S                  4.78360100    1.41131900    1.20290900
 C                  0.61276600    4.73028600    0.52384200
 H                  3.22931500    3.98906400    1.07839300
 O                  5.23093600    1.52100200   -0.20672100
 O                  5.31832600    2.41496000    2.13867400
 O                  4.71585100    0.00932300    1.70639600
 F                  0.57880500    5.08392700   -0.78098100
 F                 -0.66086900    4.78909400    0.97812900
 F                  1.33103800    5.65791600    1.17728600

89
TS9
 C                 -0.87843800   -5.07118700   -1.47103900
 C                 -0.46178500   -4.03627400   -0.62986800
 C                 -1.23690700   -2.86105600   -0.45552500
 C                 -2.45522000   -2.75782300   -1.18038800
 C                 -2.87709500   -3.81500300   -1.99811500
 C                 -2.09488400   -4.95781400   -2.14221200
 H                 -2.42454600   -5.76297400   -2.79194100
 Pd                -0.20895800   -1.01839100   -0.09001200
 C                 -0.53254100   -1.30518100    1.94297300
 C                 -2.68354500   -2.25482000    2.02100700
 C                 -1.52927400   -0.42598900    2.69796900
 C                 -1.26503500   -2.49332700    1.52994300
 C                 -2.83448800   -0.71997800    1.94791600
 H                 -3.72211600   -0.36614400    2.48080800
 H                 -2.84306300   -0.31997700    0.93889600
 C                 -2.56054100   -2.45140800    3.56918100
 H                 -3.56282100   -2.49610800    4.00576600
 H                 -2.04728500   -3.38218900    3.82951200
 C                 -1.78730400   -1.17959400    4.03671700
 H                 -2.40150900   -0.55976400    4.69724100
 H                 -0.86213500   -1.41163800    4.57098200
 H                 -0.26947800   -5.95810100   -1.59825700
 H                 -0.78764500   -3.44831000    1.71507000
 H                 -3.80459400   -3.71136500   -2.55268600
 H                 -1.23210100    0.61540500    2.80972500
 H                 -3.45177700   -2.86683900    1.54997000
 O                  0.67515100   -4.08786900    0.10552300
 C                  1.48036900   -5.25995900    0.09199100
 H                  1.91021500   -5.43200800   -0.90174300
 H                  2.27540900   -5.06740700    0.81212800
 H                  0.90407100   -6.13946400    0.40238900
 C                  0.87635000   -1.42528300    2.45910700
 O                  1.56819800   -2.42513300    2.37867900
 O                  1.26572000   -0.26997600    3.02069400
 C                  2.62302500   -0.17808700    3.52744400
 H                  2.55785200    0.42393600    4.43424700
 H                  3.00505100   -1.17545600    3.74514100
 H                  3.24810500    0.33051400    2.78740000
 C                 -4.61682500   -1.53157900   -0.72891600
 C                 -3.28238600   -1.52289000   -1.16149500
 C                 -5.32168600   -0.33823100   -0.58594300
 H                 -5.07727300   -2.47196300   -0.44099700
 C                 -2.72343000   -0.30136300   -1.56830500
 C                 -4.71311400    0.88348500   -0.89953300
 H                 -6.33339600   -0.32867000   -0.19450500
 C                 -3.42267600    0.89266600   -1.43981800
 H                 -1.72429800   -0.29279700   -1.97970700
 H                 -2.96733000    1.83424800   -1.72392200
 C                 -5.43308700    2.15255600   -0.59594500
 O                 -6.58327000    2.22165200   -0.21227300
 O                 -4.62405900    3.21846000   -0.75863900
 C                 -5.18134900    4.49732700   -0.42349000
 H                 -4.36166500    5.20400500   -0.54391400
 H                 -6.01011900    4.74018200   -1.09364500
 H                 -5.54332000    4.49451800    0.60755300
 N                  0.98925700   -0.88597700   -2.03561900
 C                  2.32874700   -0.93495900   -1.73281500
 C                  0.63915100   -0.19687900   -3.10923600
 C                  2.79135400   -1.70843100   -0.63938400
 C                  3.24947400   -0.11710500   -2.46226800
 C                  1.58693500    0.50654500   -3.89202200
 H                 -0.41449100   -0.16016900   -3.36576800
 C                  4.09897400   -1.59324300   -0.23361100
 H                  2.09867900   -2.35443700   -0.11200800
 C                  4.58621500    0.00303300   -2.01109700
 N                  2.85684700    0.58453800   -3.55968900
 H                  1.26246600    1.04180800   -4.78145300
 C                  4.99871400   -0.71404100   -0.90408500
 H                  4.45111500   -2.14983800    0.62749300
 H                  5.24419500    0.69062900   -2.52423100
 C                  6.34332300   -0.60128900   -0.42522300
 N                  7.44177700   -0.56788300   -0.04784900
 N                  0.44517400    0.95270000    0.24155800
 C                  1.74510800    1.23569900    0.41396900
 C                 -0.43414700    1.96347300    0.15390900
 C                  2.23352000    2.53245900    0.44496900
 H                  2.42714900    0.40862400    0.53204400
 C                 -0.02227900    3.29287000    0.19657500
 H                 -1.47795100    1.69670400    0.05027300
 C                  1.33562400    3.59191100    0.33271300
 S                  4.04295800    2.72683000    0.52293800
 C                 -1.08243600    4.35072500    0.05379400
 H                  1.69755300    4.61375700    0.36886700
 O                  4.41246600    2.69651700   -0.91377200
 O                  4.22999000    4.01274100    1.21685700
 O                  4.45125700    1.50551000    1.27395100
 F                 -1.68670600    4.27216400   -1.16065900
 F                 -2.06442200    4.19467600    0.97307300
 F                 -0.58794900    5.59087100    0.18278400

89
Pro 9
 C                 -5.54692100    1.73202900   -0.90641000
 C                 -4.58772400    0.70557200   -0.90962800
 C                 -3.23683100    1.03414200   -0.70455700
 C                 -2.89072500    2.38844600   -0.60301000
 C                 -3.83770100    3.41584600   -0.57691100
 C                 -5.17673500    3.06632700   -0.71852100
 H                 -5.94562100    3.83301100   -0.71744200
 Pd                -1.43516300    0.14618000   -0.29847500
 C                 -1.51772600   -1.95605200    0.68546200
 C                 -3.25418700   -1.16467900    2.02271000
 C                 -1.13205500   -1.95623700    2.15458300
 C                 -2.81287600   -1.46761500    0.60699800
 C                 -1.92754500   -0.74412400    2.68725200
 H                 -1.98200800   -0.72353000    3.77991500
 H                 -1.56195000    0.22180900    2.32454600
 C                 -3.44577500   -2.58848000    2.65183400
 H                 -3.90790000   -2.49519300    3.63928500
 H                 -4.09352300   -3.22393400    2.04116300
 C                 -1.98501800   -3.12734200    2.75117900
 H                 -1.69001900   -3.29741500    3.79071900
 H                 -1.82873400   -4.06155600    2.20636800
 H                 -6.59310800    1.49713900   -1.06213300
 H                 -3.49333000   -1.68868000   -0.20111000
 H                 -3.52659800    4.45246000   -0.48564200
 H                 -0.06719200   -2.01299900    2.36931700
 H                 -4.10903500   -0.49570600    2.12159000
 O                 -4.91502600   -0.60070800   -1.13701900
 C                 -6.26661200   -0.93292800   -1.41901100
 H                 -6.62381200   -0.41480300   -2.31695300
 H                 -6.27484500   -2.00938500   -1.59463100
 H                 -6.92468000   -0.69430500   -0.57373100
 C                 -0.92063000   -2.83378200   -0.37191600
 O                 -1.36201800   -2.91694600   -1.50230500
 O                  0.14906900   -3.48045800    0.09230800
 C                  0.86977500   -4.31505600   -0.85976300
 H                  1.82945500   -4.52114700   -0.39264900
 H                  0.29274300   -5.22495300   -1.04076500
 H                  1.03239500   -3.77067300   -1.79021600
 C                 -0.72103800    3.32613800    0.39126100
 C                 -1.41641200    2.59411200   -0.59837700
 C                  0.65677600    3.43099600    0.33652100
 H                 -1.28157700    3.77970100    1.20288500
 C                 -0.67678600    2.00847300   -1.66602500
 C                  1.39009500    2.81232200   -0.69976700
 H                  1.21347400    3.95478800    1.10598000
 C                  0.72696500    2.12957100   -1.70904700
 H                 -1.21031100    1.60070300   -2.52007800
 H                  1.28985500    1.66899500   -2.51233100
 C                  2.88416200    2.85585300   -0.61186700
 O                  3.47824200    3.47354900    0.25081400
 O                  3.45292500    2.09090400   -1.54709300
 C                  4.89167800    1.93691000   -1.49313700
 H                  5.09305200    0.96929100   -1.95194900
 H                  5.35728700    2.75952600   -2.04242500
 H                  5.22096100    1.95988800   -0.45298600
 N                  0.61956000   -0.23590300    0.14840800
 C                  1.39249700   -0.89284100   -0.73589100
 C                  1.18817900    0.33752300    1.21863600
 C                  2.76019700   -1.03860900   -0.55792400
 H                  0.91621400   -1.30811500   -1.61612500
 C                  2.56326800    0.28204300    1.43140200
 H                  0.53618000    0.87618100    1.89304900
 C                  3.36219300   -0.43284900    0.54244100
 S                  3.70897300   -2.06015500   -1.72707900
 C                  3.14857000    0.98148800    2.62775700
 H                  4.43659100   -0.50045100    0.67494600
 O                  2.75674600   -2.23666100   -2.85058700
 O                  4.90010000   -1.22674900   -2.00953500
 O                  3.96849500   -3.27458500   -0.91945000
 F                  2.42838800    2.08223000    2.94754700
 F                  3.14520800    0.18107100    3.71719300
 F                  4.41734200    1.35991300    2.40536600

74
iso_Pre_TS10
 C                  0.07843000    5.24206400   -0.77676700
 C                 -0.26944900    3.99119100   -0.25101500
 C                  0.63734100    2.91217200   -0.28857800
 C                  1.90733400    3.11786700   -0.87220300
 C                  2.25680100    4.37716900   -1.38597100
 C                  1.34080200    5.42285600   -1.34444400
 H                  1.60641100    6.39412600   -1.75104700
 Pd                 0.13382000    1.06913400    0.38488400
 H                 -0.61805500    6.07151700   -0.74352100
 H                  3.23842200    4.51862100   -1.82798800
 O                 -1.47102600    3.73583100    0.34535800
 C                 -2.47359100    4.74275600    0.32941400
 H                 -2.71236800    5.04902300   -0.69637500
 H                 -3.35299200    4.28699700    0.78611500
 H                 -2.16983200    5.62114600    0.91199000
 C                  4.12541000    2.16750200   -0.18673100
 C                  2.90502200    2.01369100   -0.86355600
 C                  4.97698200    1.08048500   -0.00514400
 H                  4.37349000    3.13325900    0.24432300
 C                  2.61083300    0.76624800   -1.43396600
 C                  4.63125900   -0.17817800   -0.51173200
 H                  5.90448700    1.17881300    0.54979700
 C                  3.45936300   -0.32185100   -1.26362200
 H                  1.70220200    0.64276500   -2.01049600
 H                  3.20200800   -1.28957700   -1.67715400
 C                  5.50241000   -1.34246300   -0.18730900
 O                  6.52911700   -1.27313900    0.45988700
 O                  4.99002300   -2.49114700   -0.66687400
 C                  5.70966700   -3.68864500   -0.33921400
 H                  5.11272500   -4.50210600   -0.74831500
 H                  6.70619100   -3.66857900   -0.78760700
 H                  5.80514400   -3.78847600    0.74462800
 N                 -1.43611000    1.05484900   -0.95388400
 C                 -2.73428000    0.94378500   -0.52618500
 C                 -1.18756900    0.88080400   -2.24689400
 C                 -3.09601100    1.20476900    0.81782800
 C                 -3.72798600    0.49399900   -1.45285800
 C                 -2.21490500    0.54553900   -3.15369400
 H                 -0.16532000    0.99910400   -2.57993600
 C                 -4.37095700    0.93007800    1.24261600
 H                 -2.34300600    1.59639000    1.49259200
 C                 -5.03160000    0.19812800   -0.98359600
 N                 -3.45440900    0.32663600   -2.76947000
 H                 -1.98178700    0.43235300   -4.20931300
 C                 -5.34304100    0.39684500    0.34430800
 H                 -4.65099600    1.09144100    2.27730600
 H                 -5.74567200   -0.20843400   -1.68753700
 C                 -6.65281900    0.09570500    0.83697500
 N                 -7.72302700   -0.10201600    1.24439100
 N                 -0.21304100   -1.03482400    0.79888900
 C                 -1.46017500   -1.51903900    0.90331600
 C                  0.77133700   -1.87533500    0.43147900
 C                 -1.81161700   -2.80132000    0.50853300
 H                 -2.22769900   -0.85894800    1.27468400
 C                  0.51311700   -3.20585400    0.10889400
 H                  1.77159500   -1.46192400    0.38720200
 C                 -0.80496500   -3.67320500    0.10394700
 S                 -3.59536700   -3.11976100    0.30810700
 C                  1.67233500   -4.06817000   -0.30842100
 H                 -1.05625400   -4.68347000   -0.20092000
 O                 -3.81629100   -2.49184100   -1.02559900
 O                 -3.71696200   -4.58698700    0.35277800
 O                 -4.20068900   -2.35893600    1.42983600
 F                  2.19920100   -3.64838300   -1.48849300
 F                  2.67767200   -4.01489300    0.59736400
 F                  1.32251800   -5.35499700   -0.46070900
 O                  1.67869500    0.90161600    1.79155600
 C                  2.24888100    1.78260700    2.45250300
 O                  2.00566200    3.06826700    2.32087300
 H                  1.39164700    3.20001500    1.54946100
 C                  3.30602600    1.43219500    3.45210300
 H                  4.25617900    1.33528800    2.91423700
 H                  3.40565300    2.21350300    4.20706900
 H                  3.07500800    0.46943100    3.91086500

74
Pre_TS10
 C                 -0.80472300   -1.44591900    4.06358500
 C                 -0.76154300   -1.58735400    2.67375700
 C                  0.34926700   -1.14105700    1.92473800
 C                  1.40419800   -0.50757300    2.61009200
 C                  1.35205600   -0.34576200    4.00664500
 C                  0.26031400   -0.82333200    4.72111900
 H                  0.22749100   -0.71361700    5.80106000
 Pd                 0.32009200   -1.31119700   -0.08492600
 H                 -1.65525100   -1.80207500    4.63311700
 H                  2.17706400    0.14072900    4.51816200
 O                 -1.77924400   -2.12020300    1.93304800
 C                 -3.00067400   -2.46155000    2.57930700
 H                 -3.39579400   -1.60888500    3.14605900
 H                 -3.68981800   -2.71103700    1.77288900
 H                 -2.86763600   -3.31485700    3.25607200
 C                  2.81928000    1.43792800    1.94267700
 C                  2.53526200    0.06769500    1.83877000
 C                  3.76034500    2.03129800    1.10844000
 H                  2.25168400    2.04477200    2.64177700
 C                  3.27337400   -0.70803300    0.92966800
 C                  4.46007100    1.25740500    0.17341100
 H                  3.94559300    3.09934700    1.14245400
 C                  4.23200500   -0.12386400    0.10813900
 H                  3.08973900   -1.77529900    0.86055200
 H                  4.78583200   -0.72685800   -0.60188200
 C                  5.38449500    1.95653300   -0.75875700
 O                  5.47987400    3.16612300   -0.84684200
 O                  6.09397400    1.09830100   -1.52078900
 C                  6.98109800    1.71165900   -2.46912100
 H                  7.46189500    0.88646400   -2.99403800
 H                  6.41995800    2.33894900   -3.16657600
 H                  7.72220800    2.32817800   -1.95427100
 N                  0.38943700    0.72488100   -0.32385000
 C                 -0.42922100    1.62336100    0.31425100
 C                  1.33229300    1.19104100   -1.12770000
 C                 -1.53815300    1.19323600    1.07811100
 C                 -0.17249900    3.01928200    0.15645100
 C                  1.55502000    2.58410500   -1.26338100
 H                  1.93045600    0.46469300   -1.66040100
 C                 -2.34140400    2.11874000    1.69642500
 H                 -1.76130300    0.13676200    1.13268100
 C                 -1.00406100    3.95497500    0.81527400
 N                  0.84032200    3.48364500   -0.62605500
 H                  2.36623800    2.93525400   -1.89517700
 C                 -2.06996300    3.51182000    1.57672900
 H                 -3.20520100    1.79874600    2.26762300
 H                 -0.79125400    5.00968900    0.68749800
 C                 -2.92884900    4.45032400    2.23520700
 N                 -3.63220300    5.19889200    2.77957000
 O                  0.21957200   -3.38691600   -0.06216100
 C                  0.72014600   -4.22690700    0.69137000
 O                  1.33257600   -3.92907300    1.82455800
 H                  1.21874200   -2.95846300    1.99740700
 C                  0.66188200   -5.68771700    0.36830800
 H                  1.65654000   -6.13120000    0.47185400
 H                  0.00003700   -6.18948300    1.08286100
 H                  0.28487400   -5.81787900   -0.64598400
 O                  0.51031200   -1.40993800   -2.19569800
 S                 -0.66265400   -1.91629300   -3.06570300
 C                 -2.08624800   -1.25751300   -2.17016100
 O                 -0.80232800   -3.37787400   -3.02592500
 O                 -0.64106600   -1.23689200   -4.36632300
 C                 -2.81707600   -2.06242300   -1.29307800
 C                 -2.41778200    0.08653900   -2.29541500
 N                 -3.82930100   -1.59695200   -0.54845300
 H                 -2.56231500   -3.11233000   -1.19297200
 C                 -3.45514300    0.57941200   -1.50645800
 H                 -1.86491600    0.72364200   -2.97770500
 C                 -4.13132700   -0.29876500   -0.65505300
 C                 -3.82685200    2.03189200   -1.57749400
 H                 -4.94047800    0.06456800   -0.02776600
 F                 -2.71966500    2.81216500   -1.65955500
 F                 -4.58367900    2.31278400   -2.65562700
 F                 -4.51741200    2.42922500   -0.48482000

74
TS10
 C                 -0.11598500    2.10244700    3.12010500
 C                  0.06534600    0.82414800    2.58781800
 C                  1.18419700    0.50047300    1.77127600
 C                  2.17749100    1.50395300    1.55266000
 C                  1.96057000    2.79468800    2.05724100
 C                  0.82694000    3.08279500    2.81504500
 H                  0.67995500    4.09206000    3.18942900
 Pd                 0.52792200   -0.67426000    0.11992100
 H                 -0.97371600    2.34662100    3.73435100
 H                  2.66930100    3.58894200    1.85519800
 O                 -0.80650100   -0.19676100    2.78892900
 C                 -1.92228000   -0.00247400    3.65597000
 H                 -2.56978200    0.80191000    3.28489700
 H                 -2.46698700   -0.94531000    3.63227300
 H                 -1.59015100    0.23397100    4.67329900
 C                  4.60293900    1.98612200    1.13253900
 C                  3.46272800    1.20007400    0.86652000
 C                  5.81921500    1.73139100    0.51375400
 H                  4.55012300    2.78623500    1.86160700
 C                  3.62037600    0.12323200   -0.02650000
 C                  5.94653200    0.67105700   -0.39075000
 H                  6.69131200    2.33964300    0.72769000
 C                  4.83535000   -0.13908600   -0.64906700
 H                  2.77790100   -0.52653000   -0.24642400
 H                  4.92253700   -0.97230100   -1.33675200
 C                  7.27224800    0.44687600   -1.02912400
 O                  8.25652000    1.12937800   -0.82137700
 O                  7.26191000   -0.60589000   -1.87373000
 C                  8.51273000   -0.88132700   -2.52194600
 H                  8.32774200   -1.74825200   -3.15605700
 H                  8.82927100   -0.02367200   -3.12118200
 H                  9.28588600   -1.10132600   -1.78129400
 N                  0.11047300    1.08332000   -0.86685200
 C                 -1.10533100    1.70694900   -0.75078600
 C                  0.98312600    1.56147500   -1.73611300
 C                 -2.08963100    1.22990300    0.14495200
 C                 -1.37685800    2.84931000   -1.56580500
 C                  0.68623900    2.70294500   -2.52149200
 H                  1.93674300    1.05521000   -1.82018800
 C                 -3.30153200    1.86894200    0.22744500
 H                 -1.87827400    0.35109200    0.74075600
 C                 -2.63726200    3.48518100   -1.47113600
 N                 -0.46040400    3.33990600   -2.44541300
 H                  1.42901800    3.07593900   -3.22187200
 C                 -3.58683900    2.99876100   -0.59102200
 H                 -4.07263600    1.50129100    0.89188900
 H                 -2.83087700    4.34074200   -2.10726200
 C                 -4.87760900    3.61356800   -0.50013400
 N                 -5.92659400    4.10608000   -0.41256900
 O                  0.87037700   -2.48624400    0.96965600
 C                  1.60002500   -2.67223800    1.99203800
 O                  2.17081700   -1.74956600    2.65222900
 H                  1.72619500   -0.64309000    2.18480100
 C                  1.76640300   -4.09892200    2.45465300
 H                  2.79456800   -4.26680600    2.78363000
 H                  1.10685900   -4.26513000    3.31419300
 H                  1.49333800   -4.78755900    1.65433000
 O                 -0.13140900   -1.52670200   -1.66180800
 S                 -1.09002300   -2.74356100   -1.77714700
 C                 -2.43198600   -2.28359900   -0.66140000
 O                 -0.51343800   -3.97780400   -1.23885800
 O                 -1.66713900   -2.74663300   -3.12621800
 C                 -2.36079300   -2.57917000    0.70338600
 C                 -3.52625500   -1.58336700   -1.15318600
 N                 -3.30261100   -2.19914800    1.57750500
 H                 -1.50966200   -3.12669300    1.09322700
 C                 -4.50800600   -1.18669400   -0.24516500
 H                 -3.59083500   -1.35036600   -2.21047900
 C                 -4.35247100   -1.51779300    1.10258200
 C                 -5.70228400   -0.39995200   -0.70651200
 H                 -5.09843300   -1.21027300    1.83055500
 F                 -5.37417700    0.44251000   -1.71226600
 F                 -6.69688700   -1.18888300   -1.15151200
 F                 -6.20922000    0.35739800    0.29944600

4
(AgI)2
 Ag                -0.00022100   -1.43509900    0.00000000
 I                 -2.42888000    0.00012500    0.00000000
 Ag                 0.00000000    1.43501800    0.00000000
 I                  2.42907600   -0.00005300    0.00000000

18
ArI
 C                  0.08013900   -1.13505700   -0.00010200
 C                 -1.31102700   -1.05111900   -0.00006100
 C                 -1.94310400    0.19802300    0.00007200
 C                 -1.17233700    1.36635400    0.00016500
 C                  0.21822600    1.29611600    0.00012600
 C                  0.82840300    0.04170400   -0.00000700
 H                  0.56905900   -2.10237600   -0.00020500
 H                 -1.90844200   -1.95533900   -0.00013200
 H                 -1.67947000    2.32518100    0.00026500
 H                  0.81282200    2.20228200    0.00019900
 I                  2.97269800   -0.08087900   -0.00006800
 C                 -3.42407700    0.34294200    0.00011300
 O                 -4.00945600    1.40812600    0.00028800
 O                 -4.05727000   -0.85084900   -0.00001900
 C                 -5.49035200   -0.77921800   -0.00005500
 H                 -5.84694000   -0.25223300   -0.88890800
 H                 -5.83436800   -1.81360600   -0.00107400
 H                 -5.84704600   -0.25400900    0.88982000

23
NBE-CO2Me
 C                  1.77926300    1.09918600   -0.86669100
 C                  1.06069100    0.92599100    0.51139000
 C                  2.00329200   -1.10142200    0.18351300
 C                  2.42685300   -0.30002600   -1.09906800
 H                  1.07575300    1.38287700   -1.65370500
 H                  2.54142300    1.88268400   -0.80123900
 H                  2.07935000   -0.78520900   -2.01535400
 H                  3.51869200   -0.23233700   -1.15115800
 C                  2.07379200    0.02106500    1.24853100
 H                  1.72111100   -0.30280800    2.23235000
 H                  3.07087400    0.46671100    1.34083800
 C                 -0.06103300   -0.07284000    0.27285000
 C                  0.50251000   -1.28057900    0.07648100
 H                 -0.00660800   -2.18827300   -0.22699800
 H                  0.75915400    1.85833500    0.98824200
 H                  2.58627500   -2.00724200    0.36100900
 C                 -1.46561200    0.32063600    0.11070000
 O                 -1.86221800    1.47185000    0.13048800
 O                 -2.28620300   -0.74509100   -0.06437700
 C                 -3.67099200   -0.41869000   -0.23339200
 H                 -4.18471300   -1.37305700   -0.35403800
 H                 -4.05156200    0.11465300    0.64217100
 H                 -3.81495700    0.20967000   -1.11689000

